@MOLECULE BindingDB_11390 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.4227 4.1774 14.6061 C 2 C -3.5586 5.2420 13.7732 C 3 N -4.7875 5.6566 13.3223 N 4 C -5.0119 6.1403 12.0526 C 5 C -5.6329 7.3965 11.8612 C 6 C -5.8788 7.8957 10.5706 C 7 C -5.5213 7.1357 9.4473 C 8 C -4.9166 5.8770 9.6147 C 9 C -4.6651 5.3823 10.9109 C 10 O -4.5711 5.1677 8.5148 O 11 S -6.1694 5.4161 14.2750 S 12 O -6.4354 6.5606 15.3446 O 13 O -7.4624 5.0597 13.4194 O 14 C -4.4807 3.4926 15.1911 C 15 C -5.7848 3.9855 15.1412 C 16 C -4.3828 2.2864 15.9186 C 17 C -5.5951 1.8322 16.4503 C 18 S -6.8248 2.9487 16.0200 S 19 N -7.5123 0.2521 17.7816 N 20 S -5.9101 0.3675 17.3077 S 21 O -5.6987 -0.8534 16.3163 O 22 O -4.9803 0.1211 18.5708 O 23 C -2.3494 5.9697 13.3432 C 24 C -1.3807 8.2032 15.6090 C 25 C -2.6931 8.0300 14.8058 C 26 C -1.3783 8.2027 12.7191 C 27 C -0.0928 8.3189 13.5770 C 28 N -2.4736 7.4678 13.4307 N 29 O -0.3959 8.9270 14.8468 O 30 H -2.5102 3.8518 14.8318 H 31 H -5.8986 7.9626 12.6665 H 32 H -6.3252 8.8082 10.4513 H 33 H -5.7046 7.4982 8.5094 H 34 H -4.2285 4.4634 11.0190 H 35 H -5.1895 4.4113 8.4680 H 36 H -3.5057 1.7746 16.0395 H 37 H -8.1576 -0.1333 17.1665 H 38 H -7.8205 0.7876 18.5307 H 39 H -1.4589 5.6606 13.8972 H 40 H -2.1770 5.6797 12.3039 H 41 H -1.5925 8.7770 16.5107 H 42 H -0.9967 7.2260 15.9154 H 43 H -3.3939 7.4250 15.3886 H 44 H -3.1488 9.0191 14.6917 H 45 H -1.7292 9.2126 12.4828 H 46 H -1.1323 7.7280 11.7665 H 47 H 0.3594 7.3347 13.7278 H 48 H 0.6321 8.9469 13.0575 H 49 H -3.3216 7.7028 12.9147 H @BOND 1 1 2 2 2 1 14 1 3 2 3 1 4 2 23 1 5 3 4 1 6 3 11 1 7 4 5 2 8 4 9 1 9 5 6 1 10 6 7 2 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 2 16 11 15 1 17 14 15 2 18 14 16 1 19 15 18 1 20 16 17 2 21 17 18 1 22 17 20 1 23 19 20 am 24 20 21 2 25 20 22 2 26 23 28 1 27 24 25 1 28 24 29 1 29 25 28 1 30 26 27 1 31 26 28 1 32 27 29 1 33 1 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 9 34 1 38 10 35 1 39 16 36 1 40 19 37 1 41 19 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 @PROPERTY_DATA Total_Score | 3.9764 Crash | -4.1037 Polar | 2.7349 FragIndex | 1 FragRMSD | 1.481 @MOLECULE BindingDB_11391 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.3371 4.1434 14.7121 C 2 C -3.4698 5.2087 13.8816 C 3 N -4.6892 5.6037 13.4092 N 4 C -4.8997 5.8250 12.0709 C 5 C -4.4830 4.8674 11.1136 C 6 C -4.7149 5.0789 9.7431 C 7 C -5.3641 6.2513 9.3154 C 8 C -5.7821 7.2157 10.2532 C 9 C -5.5329 7.0061 11.6244 C 10 S -6.0735 5.4098 14.3666 S 11 O -6.3205 6.5449 15.4530 O 12 O -7.3905 5.0959 13.5331 O 13 C -4.4102 3.4552 15.2737 C 14 C -5.7107 3.9618 15.2151 C 15 C -4.3360 2.2359 15.9817 C 16 C -5.5620 1.7848 16.4879 C 17 S -6.7754 2.9192 16.0575 S 18 N -7.5076 0.2341 17.8213 N 19 S -5.9073 0.3191 17.3342 S 20 O -5.7495 -0.8781 16.3052 O 21 O -4.9566 0.0141 18.5686 O 22 C -2.2904 5.9700 13.4354 C 23 C -1.4154 8.2052 15.6977 C 24 C -2.7249 8.0068 14.8978 C 25 C -1.4368 8.2553 12.8134 C 26 C -0.1519 8.4335 13.6605 C 27 N -2.4890 7.4592 13.5226 N 28 O -0.4651 8.9871 14.9516 O 29 O -6.3570 8.3759 9.8158 O 30 C -7.7938 8.3403 9.8194 C 31 H -2.4252 3.8231 14.9459 H 32 H -3.9858 4.0226 11.4211 H 33 H -4.3977 4.3890 9.0570 H 34 H -5.5217 6.4049 8.3176 H 35 H -5.8084 7.7230 12.2993 H 36 H -3.4662 1.7135 16.1072 H 37 H -8.1465 -0.2182 17.2512 H 38 H -7.8255 0.8564 18.4899 H 39 H -1.3858 5.6863 13.9817 H 40 H -2.1269 5.7032 12.3844 H 41 H -1.6462 8.7398 16.6181 H 42 H -0.9870 7.2368 15.9653 H 43 H -3.4053 7.3772 15.4734 H 44 H -3.2097 8.9801 14.7955 H 45 H -1.8469 9.2459 12.5988 H 46 H -1.1794 7.8063 11.8506 H 47 H 0.3656 7.4772 13.7728 H 48 H 0.5238 9.1209 13.1502 H 49 H -3.3526 7.6443 13.0096 H 50 H -8.1802 7.5485 9.1734 H 51 H -8.1574 9.2942 9.4387 H 52 H -8.1852 8.2042 10.8295 H @BOND 1 1 2 2 2 1 13 1 3 2 3 1 4 2 22 1 5 3 4 1 6 3 10 1 7 4 5 2 8 4 9 1 9 5 6 1 10 6 7 2 11 7 8 1 12 8 9 2 13 8 29 1 14 10 11 2 15 10 12 2 16 10 14 1 17 13 14 2 18 13 15 1 19 14 17 1 20 15 16 2 21 16 17 1 22 16 19 1 23 18 19 am 24 19 20 2 25 19 21 2 26 22 27 1 27 23 24 1 28 23 28 1 29 24 27 1 30 25 26 1 31 25 27 1 32 26 28 1 33 29 30 1 34 1 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 15 36 1 40 18 37 1 41 18 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 30 50 1 54 30 51 1 55 30 52 1 @PROPERTY_DATA Total_Score | 4.8713 Crash | -4.0062 Polar | 1.6336 FragIndex | 1 FragRMSD | 0.946 @MOLECULE BindingDB_11397 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.3431 3.8468 14.7134 C 2 C -3.3554 4.9982 13.9874 C 3 N -4.5341 5.6144 13.6264 N 4 C -4.7291 6.4601 12.4751 C 5 S -5.9511 5.3760 14.5271 S 6 O -6.2180 6.4535 15.6645 O 7 O -7.2232 5.1417 13.6019 O 8 C -4.4586 3.2385 15.2803 C 9 C -5.7084 3.8547 15.2805 C 10 C -4.4730 1.9888 15.9402 C 11 C -5.7241 1.6052 16.4429 C 12 S -6.8426 2.8613 16.0963 S 13 N -5.4245 -1.2124 16.6072 N 14 S -6.1375 0.1500 17.2856 S 15 O -5.6163 0.3314 18.7752 O 16 O -7.7189 -0.0052 17.2888 O 17 C -2.0558 5.5572 13.5530 C 18 C -1.8572 8.9628 15.3724 C 19 C -1.9331 7.4224 15.2294 C 20 C -0.7024 7.6049 13.0968 C 21 C -0.6355 9.1390 13.3035 C 22 N -1.8992 7.0329 13.7873 N 23 O -0.6917 9.4776 14.7035 O 24 H -2.4757 3.3898 14.8792 H 25 H -5.0422 7.4544 12.8129 H 26 H -5.5141 6.0555 11.8335 H 27 H -3.8448 6.5754 11.8493 H 28 H -3.6405 1.4032 16.0426 H 29 H -5.5018 -2.0744 17.0528 H 30 H -4.8408 -1.1198 15.8371 H 31 H -1.2023 5.0568 14.0230 H 32 H -1.9712 5.3367 12.4865 H 33 H -2.7587 9.4229 14.9570 H 34 H -1.7965 9.2312 16.4276 H 35 H -1.1027 6.9722 15.7764 H 36 H -2.8630 7.0765 15.6788 H 37 H -0.7629 7.4096 12.0245 H 38 H 0.2162 7.1505 13.4768 H 39 H 0.3033 9.5188 12.8961 H 40 H -1.4565 9.6258 12.7693 H 41 H -2.7065 7.4893 13.3617 H @BOND 1 1 2 2 2 1 8 1 3 2 3 1 4 2 17 1 5 3 4 1 6 3 5 1 7 5 6 2 8 5 7 2 9 5 9 1 10 8 9 2 11 8 10 1 12 9 12 1 13 10 11 2 14 11 12 1 15 11 14 1 16 13 14 am 17 14 15 2 18 14 16 2 19 17 22 1 20 18 19 1 21 18 23 1 22 19 22 1 23 20 21 1 24 20 22 1 25 21 23 1 26 1 24 1 27 4 25 1 28 4 26 1 29 4 27 1 30 10 28 1 31 13 29 1 32 13 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 22 41 1 @PROPERTY_DATA Total_Score | 3.7748 Crash | -2.8848 Polar | 0.7084 FragIndex | 1 FragRMSD | 0.367 @MOLECULE BindingDB_11398 43 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.3607 4.0590 14.6455 C 2 C -3.4240 5.2571 14.0197 C 3 N -4.6273 5.8596 13.6911 N 4 C -4.7891 6.7152 12.5365 C 5 S -6.0484 5.4863 14.5342 S 6 O -6.4364 6.5022 15.6951 O 7 O -7.2626 5.1632 13.5565 O 8 C -4.4423 3.4030 15.2181 C 9 C -5.7132 3.9711 15.2521 C 10 C -4.3859 2.1555 15.8801 C 11 C -5.5942 1.7603 16.4715 C 12 S -6.7702 2.9662 16.1482 S 13 N -7.5331 0.2699 17.8255 N 14 S -5.9344 0.3180 17.3518 S 15 O -5.7905 -0.9005 16.3465 O 16 O -4.9744 0.0486 18.5870 O 17 C -2.1531 5.9888 13.7776 C 18 C -0.7371 8.0067 14.1479 C 19 C -2.8297 7.7215 15.5613 C 20 N -1.7408 7.0583 14.7693 N 21 C -0.4430 9.3801 14.8300 C 22 O -1.4913 10.3618 14.6591 O 23 C -1.8185 10.7353 13.3072 C 24 H -2.4752 3.6335 14.7851 H 25 H -4.2040 7.6268 12.6452 H 26 H -5.8181 7.0280 12.3687 H 27 H -4.4518 6.1861 11.6447 H 28 H -3.5287 1.5990 15.9602 H 29 H -8.1705 -0.2645 17.3214 H 30 H -7.8608 0.9206 18.4684 H 31 H -1.3194 5.2801 13.7296 H 32 H -2.1887 6.3897 12.7644 H 33 H 0.2191 7.4729 14.0998 H 34 H -1.0085 8.2252 13.1149 H 35 H -3.4447 8.3481 14.9156 H 36 H -2.4091 8.3284 16.3544 H 37 H -3.4608 6.9791 16.0561 H 38 H -1.1992 6.5599 15.4892 H 39 H -0.3319 9.2155 15.9053 H 40 H 0.5090 9.7835 14.4733 H 41 H -0.9521 11.1808 12.8133 H 42 H -2.6140 11.4794 13.3473 H 43 H -2.1815 9.8952 12.7165 H @BOND 1 1 2 2 2 1 8 1 3 2 3 1 4 2 17 1 5 3 4 1 6 3 5 1 7 5 6 2 8 5 7 2 9 5 9 1 10 8 9 2 11 8 10 1 12 9 12 1 13 10 11 2 14 11 12 1 15 11 14 1 16 13 14 am 17 14 15 2 18 14 16 2 19 17 20 1 20 18 20 1 21 18 21 1 22 19 20 1 23 21 22 1 24 22 23 1 25 1 24 1 26 4 25 1 27 4 26 1 28 4 27 1 29 10 28 1 30 13 29 1 31 13 30 1 32 17 31 1 33 17 32 1 34 18 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 19 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 23 41 1 43 23 42 1 44 23 43 1 @PROPERTY_DATA Total_Score | 4.3943 Crash | -3.5881 Polar | 1.6507 FragIndex | 1 FragRMSD | 1.111 @MOLECULE BindingDB_11399 47 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.3501 3.8887 14.7729 C 2 C -3.3231 5.0718 14.1033 C 3 N -4.4823 5.7963 13.8605 N 4 C -4.5494 6.9491 12.9883 C 5 S -5.9816 5.3824 14.5452 S 6 O -6.6301 6.4523 15.5357 O 7 O -6.9777 4.9543 13.3790 O 8 C -4.4624 3.3002 15.3729 C 9 C -5.7080 3.9247 15.4057 C 10 C -4.4778 2.0359 16.0020 C 11 C -5.7162 1.6642 16.5443 C 12 S -6.8349 2.9353 16.2369 S 13 N -5.4696 -1.1050 16.3872 N 14 S -6.1206 0.1526 17.2879 S 15 O -5.4327 0.1343 18.7198 O 16 O -7.7001 0.0059 17.3815 O 17 C -2.0144 5.4861 13.5169 C 18 C -1.7181 7.4600 15.0673 C 19 N -1.5517 6.9119 13.6731 N 20 C -1.4179 8.9751 15.2023 C 21 O -1.8209 9.6574 13.9972 O 22 C -2.0830 11.0638 14.1170 C 23 C -0.1786 7.1418 13.0715 C 24 C -0.2531 7.9208 11.8536 C 25 C -0.8270 7.4679 10.7257 C 26 H -2.5052 3.3631 14.8644 H 27 H -4.1135 7.8093 13.4980 H 28 H -5.5746 7.2292 12.7063 H 29 H -4.0156 6.7571 12.0524 H 30 H -3.6563 1.4170 16.0331 H 31 H -5.2833 -1.9482 16.8320 H 32 H -5.0334 -0.9081 15.5483 H 33 H -1.1872 4.8556 13.8664 H 34 H -2.0984 5.2853 12.4426 H 35 H -2.7545 7.3351 15.3947 H 36 H -1.0785 6.9104 15.7651 H 37 H -2.1895 7.4565 13.1000 H 38 H -1.9484 9.3638 16.0783 H 39 H -0.3452 9.1254 15.3653 H 40 H -3.0231 11.2238 14.6571 H 41 H -2.1760 11.4936 13.1147 H 42 H -1.2692 11.5921 14.6230 H 43 H 0.4804 7.6494 13.7812 H 44 H 0.3382 6.2056 12.8158 H 45 H 0.1309 8.8342 11.8497 H 46 H -0.8537 8.0401 9.9133 H 47 H -1.2229 6.5586 10.6748 H @BOND 1 1 2 2 2 1 8 1 3 2 3 1 4 2 17 1 5 3 4 1 6 3 5 1 7 5 6 2 8 5 7 2 9 5 9 1 10 8 9 2 11 8 10 1 12 9 12 1 13 10 11 2 14 11 12 1 15 11 14 1 16 13 14 am 17 14 15 2 18 14 16 2 19 17 19 1 20 18 19 1 21 18 20 1 22 19 23 1 23 20 21 1 24 21 22 1 25 23 24 1 26 24 25 2 27 1 26 1 28 4 27 1 29 4 28 1 30 4 29 1 31 10 30 1 32 13 31 1 33 13 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 24 45 1 47 25 46 1 48 25 47 1 @PROPERTY_DATA Total_Score | 3.4423 Crash | -3.4838 Polar | 0.7359 FragIndex | 1 FragRMSD | 0.587 @MOLECULE BindingDB_11400 44 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.3127 3.7521 14.7705 C 2 C -3.3242 4.9421 14.1150 C 3 N -4.4928 5.4516 13.6227 N 4 S -5.8927 5.3204 14.5794 S 5 O -6.0596 6.4065 15.7293 O 6 O -7.2313 5.1436 13.7343 O 7 C -4.4425 3.1352 15.2927 C 8 C -5.6831 3.7755 15.3127 C 9 C -4.4621 1.8764 15.9291 C 10 C -5.7080 1.5048 16.4459 C 11 S -6.8132 2.7838 16.1383 S 12 N -5.4318 -1.3004 16.5333 N 13 S -6.0873 0.0451 17.2963 S 14 O -5.3989 0.1931 18.7200 O 15 O -7.6656 -0.0800 17.4287 O 16 C -2.0265 5.5747 13.8168 C 17 C -4.6754 5.6620 12.2009 C 18 C -5.4353 6.9669 11.8648 C 19 C -0.6035 9.1095 13.2052 C 20 C -0.7155 7.5681 13.1416 C 21 C -1.8813 7.5998 15.3147 C 22 C -1.7284 9.1429 15.3213 C 23 N -1.9031 7.0693 13.9124 N 24 O -0.5719 9.5585 14.5729 O 25 H -2.4387 3.3177 14.9716 H 26 H -3.6320 1.2853 16.0205 H 27 H -5.4087 -2.1569 16.9963 H 28 H -4.9125 -1.1839 15.7214 H 29 H -1.2609 5.1491 14.4734 H 30 H -1.7708 5.2654 12.7980 H 31 H -3.7215 5.6817 11.6653 H 32 H -5.2279 4.8178 11.7780 H 33 H -6.4551 6.9324 12.2510 H 34 H -5.4840 7.0959 10.7820 H 35 H -4.9310 7.8307 12.2964 H 36 H 0.3211 9.4265 12.7202 H 37 H -1.4401 9.5708 12.6701 H 38 H -0.7908 7.2740 12.0905 H 39 H 0.2057 7.1472 13.5511 H 40 H -1.0544 7.1559 15.8810 H 41 H -2.8124 7.3608 15.8312 H 42 H -2.6224 9.6104 14.9018 H 43 H -1.6157 9.4922 16.3490 H 44 H -2.7239 7.4647 13.4545 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 17 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 23 1 20 17 18 1 21 19 20 1 22 19 24 1 23 20 23 1 24 21 22 1 25 21 23 1 26 22 24 1 27 1 25 1 28 9 26 1 29 12 27 1 30 12 28 1 31 16 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 @PROPERTY_DATA Total_Score | 3.8925 Crash | -3.2005 Polar | 0.8750 FragIndex | 1 FragRMSD | 0.571 @MOLECULE BindingDB_11401 53 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.1554 3.8213 14.6333 C 2 C -3.1277 4.9412 13.8648 C 3 N -4.2911 5.5376 13.4300 N 4 S -5.6816 5.4688 14.4026 S 5 O -5.7572 6.5863 15.5311 O 6 O -7.0456 5.3095 13.5969 O 7 C -4.2881 3.2917 15.2254 C 8 C -5.5157 3.9545 15.2016 C 9 C -4.3340 2.0732 15.9274 C 10 C -5.5834 1.7666 16.4703 C 11 S -6.6756 3.0261 16.0610 S 12 N -7.5877 0.3189 17.8618 N 13 S -5.9919 0.3485 17.3592 S 14 O -5.8594 -0.8890 16.3743 O 15 O -5.0130 0.0445 18.5737 O 16 C -1.8129 5.4598 13.4444 C 17 C -4.4763 5.9807 12.0580 C 18 C -4.3537 4.8244 11.0400 C 19 C -1.7692 7.4219 15.0302 C 20 C -0.1831 7.3730 13.0680 C 21 N -1.5268 6.9284 13.6232 N 22 C 0.6688 6.4116 12.1879 C 23 C -1.9004 8.9619 15.1562 C 24 O -1.1951 9.7135 14.1498 O 25 C 0.0152 10.3720 14.5680 C 26 O 2.0462 6.8579 12.1894 O 27 C 3.0251 5.8232 11.9362 C 28 H -2.3035 3.3471 14.8431 H 29 H -3.5187 1.4627 16.0342 H 30 H -8.2280 -0.2260 17.3855 H 31 H -7.8590 0.8384 18.6292 H 32 H -0.9845 4.9197 13.9237 H 33 H -1.7578 5.2137 12.3781 H 34 H -5.4548 6.4530 11.9168 H 35 H -3.7452 6.7499 11.7941 H 36 H -3.3377 4.4271 11.0244 H 37 H -4.6034 5.1877 10.0403 H 38 H -5.0420 4.0184 11.3091 H 39 H -2.7037 7.0226 15.4261 H 40 H -0.9842 7.0732 15.7062 H 41 H -0.3705 8.2713 12.4650 H 42 H 0.4824 7.6855 13.8797 H 43 H -2.2275 7.3992 13.0417 H 44 H 0.5861 5.3986 12.5971 H 45 H 0.2967 6.4123 11.1530 H 46 H -2.9605 9.2143 15.0565 H 47 H -1.5989 9.2661 16.1711 H 48 H -0.1993 11.1631 15.2880 H 49 H 0.4770 10.8320 13.6911 H 50 H 0.7180 9.6622 15.0018 H 51 H 3.0418 5.0975 12.7572 H 52 H 4.0045 6.2945 11.8746 H 53 H 2.8287 5.3012 10.9927 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 17 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 21 1 20 17 18 1 21 19 21 1 22 19 23 1 23 20 21 1 24 20 22 1 25 22 26 1 26 23 24 1 27 24 25 1 28 26 27 1 29 1 28 1 30 9 29 1 31 12 30 1 32 12 31 1 33 16 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 18 36 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 25 48 1 50 25 49 1 51 25 50 1 52 27 51 1 53 27 52 1 54 27 53 1 @PROPERTY_DATA Total_Score | 2.5616 Crash | -4.1234 Polar | 1.6952 FragIndex | 1 FragRMSD | 0.969 @MOLECULE BindingDB_11406 47 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.3844 4.0366 14.5817 C 2 C -3.4238 5.2141 13.8949 C 3 N -4.6235 5.8502 13.5837 N 4 S -6.0400 5.4497 14.4384 S 5 O -6.4255 6.4751 15.5896 O 6 O -7.2754 5.1479 13.4847 O 7 C -4.4543 3.3999 15.1907 C 8 C -5.7239 3.9626 15.2143 C 9 C -4.3927 2.1774 15.8956 C 10 C -5.6034 1.7815 16.4738 C 11 S -6.7884 2.9710 16.1181 S 12 N -7.5253 0.2768 17.8838 N 13 S -5.9341 0.3426 17.3678 S 14 O -5.7828 -0.8876 16.3780 O 15 O -4.9568 0.0878 18.5931 O 16 C -2.1072 5.7500 13.4591 C 17 C -4.8245 6.9375 12.6286 C 18 C -4.5425 6.6241 11.1318 C 19 C -5.5074 7.3361 10.1514 C 20 C -1.6856 9.0855 15.3772 C 21 C -1.8930 7.5600 15.2030 C 22 C -0.5527 7.6736 13.1238 C 23 C -0.3752 9.1941 13.3565 C 24 N -1.8258 7.1955 13.7517 N 25 O -0.4545 9.5100 14.7602 O 26 H -2.5116 3.5756 14.7067 H 27 H -3.5371 1.6255 15.9860 H 28 H -8.1762 -0.1991 17.3468 H 29 H -7.8259 0.9000 18.5616 H 30 H -1.2692 5.1927 13.8964 H 31 H -2.0301 5.5560 12.3882 H 32 H -5.8537 7.3125 12.6659 H 33 H -4.2301 7.7941 12.9368 H 34 H -3.5376 6.9696 10.8835 H 35 H -4.6022 5.5454 10.9580 H 36 H -6.5289 6.9729 10.2895 H 37 H -5.2040 7.1365 9.1209 H 38 H -5.4888 8.4162 10.3184 H 39 H -2.5298 9.6315 14.9460 H 40 H -1.6378 9.3281 16.4394 H 41 H -1.1256 7.0247 15.7699 H 42 H -2.8698 7.3008 15.6202 H 43 H -0.5714 7.4915 12.0459 H 44 H 0.3064 7.1453 13.5454 H 45 H 0.6037 9.5057 12.9881 H 46 H -1.1363 9.7509 12.8029 H 47 H -2.5494 7.7364 13.2916 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 17 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 24 1 20 17 18 1 21 18 19 1 22 20 21 1 23 20 25 1 24 21 24 1 25 22 23 1 26 22 24 1 27 23 25 1 28 1 26 1 29 9 27 1 30 12 28 1 31 12 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 24 47 1 @PROPERTY_DATA Total_Score | 3.6591 Crash | -3.8829 Polar | 1.7085 FragIndex | 1 FragRMSD | 0.885 @MOLECULE BindingDB_11409 47 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.0786 3.8714 14.6511 C 2 C -3.0719 5.0036 13.8995 C 3 N -4.2291 5.5776 13.4190 N 4 S -5.6367 5.4521 14.3733 S 5 O -5.8129 6.5447 15.5143 O 6 O -7.0143 5.2280 13.6118 O 7 C -4.2115 3.3026 15.2125 C 8 C -5.4482 3.9474 15.1784 C 9 C -4.2494 2.0856 15.9242 C 10 C -5.5048 1.7636 16.4529 C 11 S -6.6043 3.0175 16.0393 S 12 N -7.5372 0.3223 17.8161 N 13 S -5.9304 0.3487 17.3460 S 14 O -5.7910 -0.8792 16.3515 O 15 O -4.9817 0.0403 18.5812 O 16 C -1.7686 5.6130 13.5766 C 17 C -4.3617 5.9352 12.0056 C 18 C -4.4352 4.6544 11.1336 C 19 C -5.4948 6.9495 11.6740 C 20 C -1.7678 9.0480 15.3576 C 21 C -1.7981 7.5060 15.2241 C 22 C -0.5646 7.7332 13.0865 C 23 C -0.5795 9.2680 13.2775 C 24 N -1.7291 7.0998 13.7833 N 25 O -0.6275 9.6042 14.6770 O 26 H -2.2149 3.4282 14.8725 H 27 H -3.4300 1.4855 16.0501 H 28 H -7.8466 0.9331 18.4983 H 29 H -8.1675 -0.2358 17.3396 H 30 H -0.9472 5.1676 14.1457 H 31 H -1.5557 5.3673 12.5336 H 32 H -3.4680 6.4665 11.6739 H 33 H -3.4715 4.1384 11.1479 H 34 H -4.6751 4.8973 10.0957 H 35 H -5.1887 3.9738 11.5223 H 36 H -6.4779 6.4809 11.6907 H 37 H -5.3460 7.3674 10.6752 H 38 H -5.4834 7.7722 12.3930 H 39 H -2.6909 9.4772 14.9581 H 40 H -1.6983 9.3193 16.4122 H 41 H -0.9564 7.0870 15.7828 H 42 H -2.7231 7.1411 15.6774 H 43 H -0.6065 7.5230 12.0145 H 44 H 0.3764 7.3364 13.4768 H 45 H 0.3308 9.6943 12.8530 H 46 H -1.4336 9.7058 12.7537 H 47 H -2.5638 7.4861 13.3380 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 17 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 24 1 20 17 18 1 21 17 19 1 22 20 21 1 23 20 25 1 24 21 24 1 25 22 23 1 26 22 24 1 27 23 25 1 28 1 26 1 29 9 27 1 30 12 28 1 31 12 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 24 47 1 @PROPERTY_DATA Total_Score | 3.4454 Crash | -3.8753 Polar | 1.7044 FragIndex | 1 FragRMSD | 0.858 @MOLECULE BindingDB_11411 45 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.2822 4.0399 14.5452 C 2 C -3.3261 5.1835 13.8123 C 3 N -4.5202 5.7707 13.4635 N 4 S -5.8910 5.5689 14.4500 S 5 O -6.0467 6.6325 15.6172 O 6 O -7.2401 5.3619 13.6319 O 7 C -4.3730 3.4257 15.1521 C 8 C -5.6212 4.0460 15.2046 C 9 C -4.3579 2.1873 15.8293 C 10 C -5.5778 1.8267 16.4137 C 11 S -6.7154 3.0701 16.0970 S 12 N -7.5596 0.2981 17.8169 N 13 S -5.9676 0.3980 17.2994 S 14 O -5.8039 -0.8403 16.3230 O 15 O -4.9713 0.1077 18.5017 O 16 C -2.0414 5.7987 13.4087 C 17 C -4.7421 6.4512 12.1978 C 18 C -4.2379 5.7982 10.9968 C 19 C -4.4464 4.5156 10.6768 C 20 C -0.3887 9.3020 13.4040 C 21 C -0.5411 7.7816 13.1476 C 22 C -1.8961 7.5863 15.2084 C 23 C -1.7898 9.1237 15.3612 C 24 N -1.8116 7.2405 13.7472 N 25 O -0.5527 9.6117 14.8115 O 26 H -2.4023 3.5963 14.6920 H 27 H -3.5212 1.6025 15.9069 H 28 H -8.1866 -0.2310 17.3125 H 29 H -7.8418 0.7744 18.6142 H 30 H -1.1968 5.2433 13.8190 H 31 H -1.9590 5.6974 12.3257 H 32 H -5.8078 6.6333 12.0360 H 33 H -4.3021 7.4411 12.2305 H 34 H -3.7361 6.3654 10.3473 H 35 H -4.0693 4.1507 9.8331 H 36 H -5.0053 3.9178 11.2475 H 37 H 0.6160 9.6105 13.1130 H 38 H -1.1119 9.8636 12.7929 H 39 H -0.5125 7.6033 12.0659 H 40 H 0.3286 7.2881 13.6038 H 41 H -1.0908 7.1008 15.7786 H 42 H -2.8580 7.2823 15.6300 H 43 H -2.6313 9.6239 14.8556 H 44 H -1.8200 9.3704 16.4289 H 45 H -2.5746 7.7614 13.2912 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 17 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 24 1 20 17 18 1 21 18 19 2 22 20 21 1 23 20 25 1 24 21 24 1 25 22 23 1 26 22 24 1 27 23 25 1 28 1 26 1 29 9 27 1 30 12 28 1 31 12 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 24 45 1 @PROPERTY_DATA Total_Score | 3.4671 Crash | -3.6602 Polar | 1.7025 FragIndex | 1 FragRMSD | 0.864 @MOLECULE BindingDB_11421 48 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.1701 3.8461 14.6217 C 2 C -3.2014 4.8997 13.7659 C 3 N -4.3810 5.4752 13.3659 N 4 S -5.7859 5.3564 14.3083 S 5 O -5.9531 6.5052 15.3932 O 6 O -7.1096 5.1143 13.4595 O 7 C -4.2866 3.2864 15.2280 C 8 C -5.5423 3.8926 15.1705 C 9 C -4.2937 2.0888 15.9728 C 10 C -5.5420 1.7458 16.5014 C 11 S -6.6756 2.9538 16.0488 S 12 N -7.5493 0.2992 17.8697 N 13 S -5.9444 0.3249 17.3936 S 14 O -5.8042 -0.9004 16.3950 O 15 O -4.9876 0.0312 18.6264 O 16 C -1.9244 5.4382 13.2592 C 17 C -1.7374 7.3593 14.8940 C 18 N -1.7389 6.8919 13.4885 N 19 C -4.5737 5.9779 12.1058 C 20 C -4.8671 7.3457 11.9162 C 21 C -5.1310 7.8590 10.6292 C 22 C -5.0632 6.9999 9.5154 C 23 C -4.7657 5.6363 9.6892 C 24 C -4.5313 5.1258 10.9789 C 25 O -5.3834 9.1910 10.4427 O 26 C -6.7231 9.5818 10.7860 C 27 C -1.2432 8.8184 14.9968 C 28 O -2.1009 9.7197 14.3027 O 29 H -2.2961 3.4218 14.8371 H 30 H -3.4628 1.5077 16.1073 H 31 H -8.1889 -0.2164 17.3555 H 32 H -7.8595 0.9447 18.5221 H 33 H -1.0496 4.9296 13.6758 H 34 H -1.8823 5.2724 12.1816 H 35 H -2.7480 7.2930 15.3049 H 36 H -1.0787 6.7329 15.4990 H 37 H -0.8397 7.1492 13.0749 H 38 H -2.4708 7.3957 12.9853 H 39 H -4.8854 7.9716 12.7220 H 40 H -5.2324 7.3660 8.5759 H 41 H -4.7294 5.0135 8.8792 H 42 H -4.3392 4.1270 11.0949 H 43 H -7.4626 9.0411 10.1894 H 44 H -6.8296 10.6468 10.5795 H 45 H -6.9226 9.4219 11.8485 H 46 H -1.2168 9.1172 16.0470 H 47 H -0.2325 8.9003 14.5905 H 48 H -2.0284 9.4734 13.3569 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 19 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 18 1 20 17 18 1 21 17 27 1 22 19 20 2 23 19 24 1 24 20 21 1 25 21 22 2 26 21 25 1 27 22 23 1 28 23 24 2 29 25 26 1 30 27 28 1 31 1 29 1 32 9 30 1 33 12 31 1 34 12 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 20 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 28 48 1 @PROPERTY_DATA Total_Score | 3.2733 Crash | -3.7001 Polar | 1.7219 FragIndex | 1 FragRMSD | 1.045 @MOLECULE BindingDB_11422 56 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.2228 3.8932 14.5804 C 2 C -3.2678 4.9481 13.7252 C 3 N -4.4567 5.5137 13.3363 N 4 S -5.8492 5.3866 14.2965 S 5 O -6.0280 6.5394 15.3748 O 6 O -7.1803 5.1235 13.4654 O 7 C -4.3277 3.3277 15.2027 C 8 C -5.5860 3.9286 15.1620 C 9 C -4.3194 2.1308 15.9496 C 10 C -5.5593 1.7828 16.4957 C 11 S -6.7034 2.9852 16.0560 S 12 N -7.5513 0.3154 17.8709 N 13 S -5.9484 0.3597 17.3912 S 14 O -5.8082 -0.8745 16.4043 O 15 O -4.9909 0.0716 18.6244 O 16 C -1.9957 5.5005 13.2020 C 17 C -4.6881 5.9347 12.0520 C 18 C -5.0157 7.2790 11.7797 C 19 C -5.3172 7.7075 10.4689 C 20 C -5.2896 6.7757 9.4084 C 21 C -4.9334 5.4364 9.6666 C 22 C -4.6486 5.0187 10.9783 C 23 O -5.5714 9.0264 10.1981 O 24 C -6.8376 9.5062 10.6801 C 25 C -1.5563 8.7593 15.2962 C 26 C -2.3054 7.5000 14.7972 C 27 C -1.3044 7.8480 12.5628 C 28 C -0.6005 9.1143 13.1118 C 29 N -1.5511 6.8674 13.6682 N 30 O -1.3375 9.6830 14.2114 O 31 O -5.5372 7.1834 8.1243 O 32 C -6.8698 6.8876 7.6697 C 33 H -2.3441 3.4783 14.7936 H 34 H -3.4839 1.5534 16.0738 H 35 H -7.8518 0.9094 18.5735 H 36 H -8.1968 -0.1575 17.3262 H 37 H -1.1570 4.8420 13.4479 H 38 H -2.0462 5.4564 12.1117 H 39 H -5.0410 7.9532 12.5450 H 40 H -4.8877 4.7609 8.8994 H 41 H -4.4164 4.0375 11.1491 H 42 H -7.6674 8.9086 10.2979 H 43 H -6.9700 10.5310 10.3348 H 44 H -6.8675 9.5123 11.7722 H 45 H -2.1512 9.2619 16.0591 H 46 H -0.6037 8.4738 15.7513 H 47 H -2.3942 6.7997 15.6296 H 48 H -3.3107 7.7890 14.4789 H 49 H -2.2446 8.1351 12.0874 H 50 H -0.6559 7.4048 11.8018 H 51 H 0.4166 8.8672 13.4320 H 52 H -0.5319 9.8641 12.3208 H 53 H -0.6199 6.7055 14.0590 H 54 H -7.0670 5.8122 7.6699 H 55 H -6.9670 7.2486 6.6456 H 56 H -7.6230 7.3920 8.2796 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 17 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 29 1 20 17 18 2 21 17 22 1 22 18 19 1 23 19 20 2 24 19 23 1 25 20 21 1 26 20 31 1 27 21 22 2 28 23 24 1 29 25 26 1 30 25 30 1 31 26 29 1 32 27 28 1 33 27 29 1 34 28 30 1 35 31 32 1 36 1 33 1 37 9 34 1 38 12 35 1 39 12 36 1 40 16 37 1 41 16 38 1 42 18 39 1 43 21 40 1 44 22 41 1 45 24 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 32 54 1 58 32 55 1 59 32 56 1 @PROPERTY_DATA Total_Score | 3.6971 Crash | -4.0127 Polar | 1.7803 FragIndex | 1 FragRMSD | 0.954 @MOLECULE BindingDB_11423 61 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.2365 3.8879 14.5816 C 2 C -3.2685 4.9461 13.7339 C 3 N -4.4487 5.4847 13.2876 N 4 S -5.8758 5.3396 14.1916 S 5 O -6.1200 6.4842 15.2616 O 6 O -7.1650 5.0603 13.3076 O 7 C -4.3517 3.3180 15.1709 C 8 C -5.6170 3.8970 15.0825 C 9 C -4.3433 2.1349 15.9321 C 10 C -5.5880 1.7788 16.4543 C 11 S -6.7408 2.9512 15.9624 S 12 N -7.5533 0.3406 17.8907 N 13 S -5.9582 0.3788 17.3867 S 14 O -5.8137 -0.8764 16.4290 O 15 O -4.9773 0.1386 18.6070 O 16 C -1.9904 5.5569 13.3075 C 17 C -4.6053 6.0051 12.0323 C 18 C -4.5491 5.1727 10.8943 C 19 C -4.7450 5.7094 9.6056 C 20 C -5.0164 7.0902 9.3945 C 21 C -5.0813 7.9023 10.5616 C 22 C -4.8746 7.3756 11.8494 C 23 C -0.5607 9.1407 13.2615 C 24 C -0.6324 7.6150 12.9974 C 25 C -1.9271 7.3676 15.0926 C 26 C -1.8197 8.8971 15.2964 C 27 N -1.8504 7.0211 13.6307 N 28 O -0.6350 9.4260 14.6694 O 29 C -6.1094 8.7305 7.8610 C 30 C -7.0489 8.3560 6.6829 C 31 C -5.4187 6.8017 5.8246 C 32 C -4.4493 7.1897 6.9664 C 33 N -5.1927 7.6359 8.1355 N 34 O -6.2988 7.9055 5.5342 O 35 H -2.3613 3.4825 14.8198 H 36 H -3.5004 1.5814 16.0921 H 37 H -7.8400 0.9171 18.6127 H 38 H -8.1979 -0.1839 17.3980 H 39 H -1.1286 5.0293 13.7247 H 40 H -1.9276 5.4287 12.2205 H 41 H -4.3858 4.1702 10.9990 H 42 H -4.7506 5.0567 8.8238 H 43 H -5.2205 8.9089 10.4940 H 44 H -4.9016 7.9933 12.6600 H 45 H 0.3931 9.5225 12.8936 H 46 H -1.3620 9.6568 12.7229 H 47 H -0.6457 7.4573 11.9176 H 48 H 0.2708 7.1504 13.4016 H 49 H -1.1177 6.8709 15.6384 H 50 H -2.8787 7.0472 15.5256 H 51 H -2.7085 9.3938 14.8956 H 52 H -1.7689 9.1137 16.3648 H 53 H -2.6444 7.4854 13.1802 H 54 H -5.5383 9.6252 7.5974 H 55 H -6.7546 8.9825 8.7046 H 56 H -7.7420 7.5706 6.9963 H 57 H -7.6361 9.2281 6.3906 H 58 H -4.8578 6.5574 4.9214 H 59 H -5.9991 5.9207 6.1040 H 60 H -3.7670 6.3671 7.1549 H 61 H -3.8319 8.0257 6.6222 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 17 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 27 1 20 17 18 2 21 17 22 1 22 18 19 1 23 19 20 2 24 20 21 1 25 20 33 1 26 21 22 2 27 23 24 1 28 23 28 1 29 24 27 1 30 25 26 1 31 25 27 1 32 26 28 1 33 29 30 1 34 29 33 1 35 30 34 1 36 31 32 1 37 31 34 1 38 32 33 1 39 1 35 1 40 9 36 1 41 12 37 1 42 12 38 1 43 16 39 1 44 16 40 1 45 18 41 1 46 19 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 @PROPERTY_DATA Total_Score | 3.9126 Crash | -3.8110 Polar | 1.8605 FragIndex | 1 FragRMSD | 0.802 @MOLECULE BindingDB_11425 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.2149 3.5710 14.6250 C 2 C -3.1876 4.6862 13.8488 C 3 N -4.3318 5.3777 13.5381 N 4 S -5.7099 5.2883 14.5212 S 5 O -5.7213 6.3684 15.6862 O 6 O -7.0787 5.2578 13.7137 O 7 C -4.3509 3.0499 15.2337 C 8 C -5.5591 3.7466 15.2624 C 9 C -4.4191 1.8116 15.9076 C 10 C -5.6713 1.5145 16.4589 C 11 S -6.7179 2.8388 16.1422 S 12 N -5.3970 -1.2879 16.7101 N 13 S -6.1231 0.0921 17.3355 S 14 O -5.6339 0.3265 18.8288 O 15 O -7.7061 -0.0453 17.2890 O 16 C -1.8808 5.1636 13.3510 C 17 C -1.9778 7.1674 14.9053 C 18 N -1.5936 6.6006 13.5928 N 19 C -4.4914 6.1104 12.3928 C 20 C -4.9287 5.4992 11.1948 C 21 C -5.1778 6.2766 10.0425 C 22 C -4.9603 7.6655 10.0763 C 23 C -4.5229 8.2804 11.2613 C 24 C -4.3041 7.5080 12.4151 C 25 O -5.6558 5.7311 8.8968 O 26 C -1.8993 8.5285 14.8603 C 27 C -1.8262 9.7196 14.8166 C 28 H -2.3700 3.0702 14.7823 H 29 H -3.6230 1.1744 15.9844 H 30 H -5.5141 -2.1470 17.1545 H 31 H -4.7849 -1.2130 15.9591 H 32 H -1.0365 4.6015 13.7633 H 33 H -1.8507 5.0040 12.2717 H 34 H -3.0005 6.8910 15.1637 H 35 H -1.3046 6.8121 15.6819 H 36 H -0.5842 6.7278 13.4835 H 37 H -2.0510 7.1467 12.8638 H 38 H -5.1034 4.4921 11.1726 H 39 H -5.1381 8.2356 9.2458 H 40 H -4.3794 9.2920 11.2905 H 41 H -4.0025 7.9639 13.2767 H 42 H -5.5967 4.7559 8.9846 H 43 H -1.7669 10.6381 14.7813 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 19 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 18 1 20 17 18 1 21 17 26 1 22 19 20 2 23 19 24 1 24 20 21 1 25 21 22 2 26 21 25 1 27 22 23 1 28 23 24 2 29 26 27 3 30 1 28 1 31 9 29 1 32 12 30 1 33 12 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 20 38 1 41 22 39 1 42 23 40 1 43 24 41 1 44 25 42 1 45 27 43 1 @PROPERTY_DATA Total_Score | 2.8853 Crash | -3.4304 Polar | 1.2754 FragIndex | 1 FragRMSD | 1.256 @MOLECULE BindingDB_11938 35 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.3768 3.4085 14.3754 C 2 C -3.4347 4.4377 13.5061 C 3 N -4.5342 5.1915 13.2588 N 4 S -5.8630 5.1667 14.3114 S 5 O -5.8693 6.3526 15.3680 O 6 O -7.2527 5.0338 13.5518 O 7 C -4.4602 2.9761 15.1295 C 8 C -5.6571 3.6959 15.1859 C 9 C -4.5059 1.7763 15.8704 C 10 C -5.7352 1.5253 16.4944 C 11 S -6.7847 2.8446 16.1615 S 12 O -5.6932 0.4529 18.9013 O 13 O -7.7606 -0.0230 17.3838 O 14 S -6.1768 0.1305 17.4200 S 15 N -5.4322 -1.2706 16.8601 N 16 C -4.6997 5.8159 12.0528 C 17 C -4.9184 7.2091 11.9804 C 18 C -5.1483 7.8430 10.7425 C 19 C -5.1357 7.0801 9.5580 C 20 C -4.9250 5.6911 9.6155 C 21 C -4.7099 5.0632 10.8559 C 22 O -5.3146 9.1996 10.6802 O 23 C -6.6583 9.6263 10.9597 C 24 H -2.5283 2.8942 14.4361 H 25 H -2.6168 4.6101 12.9612 H 26 H -3.7199 1.1237 15.9256 H 27 H -5.5210 -2.1077 17.3493 H 28 H -4.9261 -1.2477 16.0295 H 29 H -4.9090 7.7681 12.8345 H 30 H -5.2852 7.5355 8.6554 H 31 H -4.9316 5.1368 8.7577 H 32 H -4.5803 4.0506 10.8881 H 33 H -7.3565 9.2558 10.2067 H 34 H -6.6785 10.7161 10.9360 H 35 H -6.9842 9.3041 11.9512 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 3 4 1 5 3 16 1 6 4 5 2 7 4 6 2 8 4 8 1 9 7 8 2 10 7 9 1 11 8 11 1 12 9 10 2 13 10 11 1 14 10 14 1 15 12 14 2 16 13 14 2 17 14 15 am 18 16 17 2 19 16 21 1 20 17 18 1 21 18 19 2 22 18 22 1 23 19 20 1 24 20 21 2 25 22 23 1 26 1 24 1 27 2 25 1 28 9 26 1 29 15 27 1 30 15 28 1 31 17 29 1 32 19 30 1 33 20 31 1 34 21 32 1 35 23 33 1 36 23 34 1 37 23 35 1 @PROPERTY_DATA Total_Score | 2.5402 Crash | -2.9238 Polar | 0.8818 FragIndex | 1 FragRMSD | 0.572