@MOLECULE BindingDB_11430 59 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 11.7547 -10.5361 11.5423 C 2 C 12.2409 -9.8728 10.4645 C 3 C 13.2203 -8.8756 10.6234 C 4 C 13.2831 -9.3788 12.9231 C 5 C 13.6221 -9.3432 14.2610 C 6 C 12.7801 -10.2713 14.8574 C 7 N 10.8133 -11.4794 11.4146 N 8 C 9.7536 -11.5139 10.5633 C 9 C 9.1187 -12.7590 10.3681 C 10 C 9.2562 -10.3875 9.8620 C 11 C 8.1982 -10.5154 8.9398 C 12 C 7.6303 -11.7864 8.6863 C 13 C 8.0771 -12.8983 9.4348 C 14 S 6.3884 -11.9833 7.4692 S 15 O 6.2496 -13.5293 7.0942 O 16 O 4.9681 -11.7060 8.1369 O 17 N 6.5237 -11.0991 6.0275 N 18 C 6.5694 -9.6649 6.0916 C 19 C 7.0819 -11.7585 4.8802 C 20 N 12.3048 -10.3026 12.7591 N 21 N 13.7314 -8.6547 11.8662 N 22 N 11.9985 -10.8275 13.9133 N 23 N 13.7117 -8.0755 9.6445 N 24 C 13.3923 -8.0701 8.2449 C 25 C 14.6349 -8.5711 7.4582 C 26 C 12.9692 -6.6495 7.7810 C 27 C 12.7167 -6.6137 6.2482 C 28 C 13.9454 -7.1281 5.4484 C 29 C 14.3974 -8.5356 5.9270 C 30 N 13.6324 -7.1546 4.0128 N 31 C 14.5194 -8.5871 14.8178 C 32 N 15.3169 -7.9170 15.3046 N 33 H 11.9194 -10.1245 9.5593 H 34 H 12.7418 -10.4966 15.8525 H 35 H 10.9167 -12.2633 11.9842 H 36 H 9.4533 -13.5880 10.8642 H 37 H 9.6640 -9.4617 10.0192 H 38 H 7.8599 -9.6793 8.4413 H 39 H 7.6618 -13.8275 9.2952 H 40 H 5.9392 -9.2739 6.8946 H 41 H 6.2154 -9.2262 5.1537 H 42 H 7.6032 -9.3505 6.2729 H 43 H 8.1514 -11.9165 5.0344 H 44 H 6.9469 -11.1675 3.9723 H 45 H 6.6027 -12.7244 4.7040 H 46 H 14.3957 -7.4454 9.9195 H 47 H 12.5634 -8.7381 8.0112 H 48 H 15.5050 -7.9515 7.6980 H 49 H 14.8532 -9.5971 7.7610 H 50 H 12.0507 -6.3643 8.3021 H 51 H 13.7441 -5.9219 8.0397 H 52 H 11.8448 -7.2323 6.0145 H 53 H 12.4892 -5.5890 5.9456 H 54 H 14.7693 -6.4228 5.5948 H 55 H 15.3254 -8.8144 5.4233 H 56 H 13.6367 -9.2775 5.6677 H 57 H 13.0440 -7.9651 3.7987 H 58 H 14.5020 -7.2110 3.4820 H 59 H 13.1366 -6.2992 3.7545 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 31 32 3 36 2 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 13 39 1 43 18 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 @PROPERTY_DATA Total_Score | 9.8588 Crash | -1.8266 Polar | 2.6195 FragIndex | 1 FragRMSD | 0.650 @MOLECULE BindingDB_11431 58 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 11.4433 -10.3489 11.7639 C 2 C 11.7824 -9.5283 10.7408 C 3 C 12.8915 -8.6684 10.8413 C 4 C 13.2103 -9.4369 13.0439 C 5 C 13.7131 -9.5799 14.3252 C 6 C 12.8974 -10.5341 14.9150 C 7 N 10.5458 -11.3402 11.6119 N 8 C 9.5192 -11.4665 10.7256 C 9 C 8.7695 -10.3829 10.2165 C 10 C 9.1887 -12.7664 10.2796 C 11 C 8.2387 -12.9625 9.2615 C 12 C 7.5532 -11.8688 8.7046 C 13 C 7.7915 -10.5763 9.2274 C 14 S 6.3948 -12.0796 7.4223 S 15 O 6.3548 -13.5947 6.9393 O 16 O 4.9234 -11.9237 8.0166 O 17 N 6.5768 -11.0631 6.0791 N 18 C 7.2065 -11.5990 4.9026 C 19 C 6.5457 -9.6376 6.2737 C 20 N 12.1615 -10.2829 12.9097 N 21 N 13.5911 -8.6341 12.0112 N 22 N 11.9704 -10.9278 14.0257 N 23 N 13.3115 -7.8399 9.8517 N 24 C 12.6897 -7.5947 8.5791 C 25 C 12.7712 -8.8039 7.5933 C 26 C 13.2823 -6.3190 7.9197 C 27 C 14.7167 -6.5396 7.3584 C 28 C 14.7951 -7.7537 6.3942 C 29 C 14.2075 -9.0302 7.0557 C 30 N 14.1095 -7.4615 5.1209 N 31 Cl 15.0129 -8.7609 15.0245 Cl 32 H 11.3095 -9.6076 9.8764 H 33 H 12.9779 -10.8650 15.8756 H 34 H 10.6673 -12.1073 12.2080 H 35 H 8.9209 -9.4291 10.5712 H 36 H 9.7119 -13.5715 10.6377 H 37 H 8.0700 -13.9126 8.9216 H 38 H 7.2782 -9.7676 8.8862 H 39 H 8.2673 -11.7660 5.0934 H 40 H 7.1075 -10.9165 4.0547 H 41 H 6.7431 -12.5402 4.6163 H 42 H 5.9218 -9.3463 7.1165 H 43 H 6.1358 -9.1439 5.3836 H 44 H 7.5527 -9.2560 6.4362 H 45 H 14.0893 -7.3036 10.0594 H 46 H 11.6303 -7.3774 8.7676 H 47 H 12.4499 -9.7306 8.0761 H 48 H 12.1026 -8.6195 6.7497 H 49 H 12.6301 -6.0031 7.0995 H 50 H 13.3064 -5.4993 8.6457 H 51 H 15.0347 -5.6344 6.8298 H 52 H 15.4073 -6.6965 8.1881 H 53 H 15.8405 -7.9534 6.1632 H 54 H 14.8498 -9.3290 7.8860 H 55 H 14.2029 -9.8468 6.3349 H 56 H 13.1468 -7.1838 5.2985 H 57 H 14.1215 -8.2935 4.5314 H 58 H 14.6013 -6.7017 4.6406 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 2 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 @PROPERTY_DATA Total_Score | 10.1083 Crash | -1.7800 Polar | 3.3868 FragIndex | 1 FragRMSD | 0.535 @MOLECULE BindingDB_11432 58 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 11.5579 -10.1285 11.6224 C 2 C 12.0154 -9.3015 10.6464 C 3 C 13.1333 -8.4818 10.8982 C 4 C 13.1635 -9.2540 13.1119 C 5 C 13.5646 -9.4436 14.4158 C 6 C 12.7091 -10.4121 14.9107 C 7 N 10.7320 -11.1536 11.3642 N 8 C 9.7094 -11.2933 10.4832 C 9 C 9.2849 -12.6169 10.2071 C 10 C 9.0232 -10.2298 9.8450 C 11 C 7.9791 -10.4847 8.9360 C 12 C 7.6113 -11.8135 8.6216 C 13 C 8.2695 -12.8771 9.2735 C 14 S 6.3644 -12.1323 7.4469 S 15 O 6.1628 -13.6945 7.2206 O 16 O 4.9531 -11.7542 8.0698 O 17 N 6.4849 -11.3397 5.9559 N 18 C 6.5580 -9.9073 5.9266 C 19 C 6.9732 -12.0773 4.8265 C 20 N 12.1357 -10.0944 12.8497 N 21 N 13.6732 -8.4565 12.1481 N 22 N 11.8654 -10.7799 13.9262 N 23 N 13.8452 -7.8159 9.9486 N 24 C 13.6876 -7.8626 8.5169 C 25 C 12.3976 -7.1109 8.0476 C 26 C 13.8685 -9.3150 7.9572 C 27 C 13.5027 -9.4278 6.4530 C 28 C 12.1296 -8.7848 6.1302 C 29 C 12.1196 -7.2874 6.5350 C 30 N 11.8052 -8.9240 4.7019 N 31 Br 14.9817 -8.5964 15.2677 Br 32 H 11.7129 -9.3776 9.6773 H 33 H 12.7143 -10.7824 15.8618 H 34 H 10.9332 -11.9641 11.8668 H 35 H 9.7520 -13.4091 10.6561 H 36 H 9.2610 -9.2605 10.0731 H 37 H 7.4899 -9.6920 8.5070 H 38 H 8.0170 -13.8491 9.0666 H 39 H 6.0694 -9.4480 6.7867 H 40 H 6.0659 -9.5177 5.0302 H 41 H 7.6051 -9.5949 5.9202 H 42 H 8.0256 -12.3253 4.9761 H 43 H 6.8856 -11.5070 3.8965 H 44 H 6.4095 -13.0011 4.6914 H 45 H 14.6256 -7.3305 10.2754 H 46 H 14.5321 -7.2864 8.1208 H 47 H 11.5220 -7.4412 8.6090 H 48 H 12.5163 -6.0403 8.2510 H 49 H 14.9174 -9.5900 8.0556 H 50 H 13.2985 -10.0580 8.5737 H 51 H 14.2725 -8.9296 5.8536 H 52 H 13.4739 -10.4819 6.1683 H 53 H 11.3519 -9.3209 6.6936 H 54 H 11.1501 -6.8532 6.2924 H 55 H 12.8822 -6.7415 5.9679 H 56 H 12.5061 -8.4437 4.1332 H 57 H 10.8857 -8.5183 4.5198 H 58 H 11.7897 -9.9156 4.4562 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 2 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 @PROPERTY_DATA Total_Score | 8.4298 Crash | -3.2160 Polar | 3.4655 FragIndex | 1 FragRMSD | 0.810 @MOLECULE BindingDB_11449 48 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.3198 -12.9432 9.4005 C 2 C 9.3614 -12.7469 10.3252 C 3 C 9.7894 -11.4456 10.6768 C 4 C 9.0759 -10.3452 10.1470 C 5 C 8.0273 -10.5370 9.2281 C 6 C 7.6552 -11.8373 8.8289 C 7 N 10.8741 -11.3603 11.4933 N 8 C 11.7393 -10.3580 11.7233 C 9 C 12.2732 -9.5804 10.7630 C 10 C 13.3402 -8.7509 10.9817 C 11 C 13.1622 -9.2620 13.2726 C 12 C 12.5347 -10.1601 15.0911 C 13 N 13.7431 -8.5424 12.2748 N 14 N 12.2176 -10.1869 12.9780 N 15 N 11.8349 -10.7416 14.0966 N 16 N 13.3756 -9.2362 14.5946 N 17 N 5.3068 -13.3028 8.0561 N 18 S 6.3934 -12.0869 7.6511 S 19 O 5.5932 -10.7547 7.3410 O 20 O 7.0958 -12.5419 6.2984 O 21 C 14.0815 -8.5473 8.5495 C 22 C 13.2164 -9.4181 6.2565 C 23 C 13.5875 -8.0659 5.5842 C 24 C 14.7780 -7.4005 6.3070 C 25 C 14.4979 -7.2246 7.8164 C 26 C 12.8974 -9.2558 7.7570 C 27 N 13.9858 -8.1469 9.9496 N 28 H 8.0695 -13.9049 9.1358 H 29 H 9.8455 -13.5637 10.7006 H 30 H 9.2989 -9.3950 10.4429 H 31 H 7.5397 -9.7228 8.8462 H 32 H 11.1120 -12.2023 11.9272 H 33 H 11.9212 -9.5934 9.8766 H 34 H 12.4376 -10.3893 16.0791 H 35 H 5.2631 -14.1086 7.5164 H 36 H 4.9780 -13.3258 8.9653 H 37 H 14.9357 -9.2259 8.4989 H 38 H 12.3465 -9.8383 5.7329 H 39 H 14.0466 -10.1166 6.1347 H 40 H 13.8582 -8.2338 4.5359 H 41 H 12.7196 -7.3959 5.6033 H 42 H 15.6792 -8.0085 6.1691 H 43 H 14.9632 -6.4154 5.8653 H 44 H 13.7035 -6.4866 7.9472 H 45 H 15.4068 -6.8218 8.2723 H 46 H 12.6074 -10.2770 8.0996 H 47 H 12.0122 -8.6271 7.8497 H 48 H 14.6462 -7.4905 10.2294 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 18 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 27 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 am 22 18 19 2 23 18 20 2 24 21 25 1 25 21 26 1 26 21 27 1 27 22 23 1 28 22 26 1 29 23 24 1 30 24 25 1 31 1 28 1 32 2 29 1 33 4 30 1 34 5 31 1 35 7 32 1 36 9 33 1 37 12 34 1 38 17 35 1 39 17 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 @PROPERTY_DATA Total_Score | 7.6723 Crash | -2.2844 Polar | 3.1110 FragIndex | 1 FragRMSD | 0.665 @MOLECULE BindingDB_11451 44 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.9489 -12.9146 9.5206 C 2 C 9.0184 -12.6848 10.4044 C 3 C 9.6709 -11.4374 10.4615 C 4 C 9.1589 -10.3866 9.6600 C 5 C 8.0826 -10.6061 8.7798 C 6 C 7.4961 -11.8800 8.6774 C 7 N 10.7244 -11.3493 11.3137 N 8 C 11.6730 -10.4122 11.4565 C 9 C 12.2020 -9.7125 10.4236 C 10 C 13.2412 -8.7690 10.6194 C 11 C 13.2298 -9.3981 12.9146 C 12 C 12.7555 -10.3349 14.7448 C 13 N 13.7261 -8.6605 11.8941 N 14 N 12.2359 -10.2732 12.6795 N 15 N 11.9326 -10.8403 13.8109 N 16 N 13.5789 -9.4250 14.2069 N 17 N 4.7176 -12.3167 8.2641 N 18 S 6.2228 -12.2063 7.5278 S 19 O 6.1294 -11.0413 6.4412 O 20 O 6.4587 -13.5641 6.7274 O 21 N 13.7941 -7.9870 9.6121 N 22 C 13.6180 -8.3492 8.2069 C 23 C 14.5056 -7.7028 7.1047 C 24 C 14.5289 -6.7807 9.9745 C 25 C 13.8378 -5.8927 11.0461 C 26 H 7.5101 -13.8423 9.4889 H 27 H 9.3425 -13.4625 10.9830 H 28 H 9.5471 -9.4508 9.7217 H 29 H 7.7368 -9.8288 8.2113 H 30 H 10.8117 -12.1061 11.9232 H 31 H 11.8553 -9.8770 9.5046 H 32 H 12.7406 -10.5933 15.7306 H 33 H 3.9730 -11.7747 7.9496 H 34 H 4.6587 -12.7275 9.1422 H 35 H 13.8291 -9.4184 8.0953 H 36 H 12.5727 -8.1838 7.9419 H 37 H 14.3372 -6.6286 7.0193 H 38 H 14.2658 -8.1511 6.1319 H 39 H 15.5614 -7.8952 7.3212 H 40 H 15.5277 -7.0608 10.3181 H 41 H 14.6786 -6.1131 9.1251 H 42 H 12.8408 -5.6275 10.6978 H 43 H 14.4091 -4.9764 11.1938 H 44 H 13.7582 -6.3966 12.0132 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 18 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 21 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 am 22 18 19 2 23 18 20 2 24 21 22 1 25 21 24 1 26 22 23 1 27 24 25 1 28 1 26 1 29 2 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 9 31 1 34 12 32 1 35 17 33 1 36 17 34 1 37 22 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 @PROPERTY_DATA Total_Score | 6.5836 Crash | -2.0414 Polar | 2.8577 FragIndex | 1 FragRMSD | 0.639 @MOLECULE BindingDB_11452 51 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.4722 -11.6052 8.1156 C 2 C 9.5085 -11.2174 8.9845 C 3 C 9.7040 -11.8602 10.2328 C 4 C 8.8564 -12.9502 10.5348 C 5 C 7.8478 -13.3726 9.6530 C 6 C 7.6304 -12.6841 8.4439 C 7 N 10.6174 -11.5449 11.1991 N 8 C 11.6388 -10.6706 11.2722 C 9 C 12.2133 -10.1069 10.1898 C 10 C 13.2481 -9.1782 10.2988 C 11 C 13.2062 -9.4897 12.6183 C 12 C 12.7018 -10.2534 14.5389 C 13 N 13.7470 -8.8716 11.5349 N 14 N 12.1785 -10.3659 12.4771 N 15 N 11.8679 -10.8243 13.6504 N 16 N 13.5477 -9.4170 13.9143 N 17 N 5.1014 -13.9342 8.0926 N 18 S 6.3685 -13.1344 7.3412 S 19 O 5.8189 -11.8612 6.5627 O 20 O 7.0381 -14.1264 6.2915 O 21 N 13.6666 -8.6622 9.1206 N 22 C 14.6305 -7.6554 8.8309 C 23 C 13.9716 -6.2532 8.8280 C 24 C 12.8944 -6.1185 7.7186 C 25 C 13.4339 -6.4454 6.2973 C 26 C 14.2163 -7.7878 6.2567 C 27 C 15.2350 -7.9485 7.4243 C 28 N 14.2498 -5.3348 5.7770 N 29 H 8.3461 -11.1093 7.2258 H 30 H 10.1059 -10.4646 8.6517 H 31 H 8.9778 -13.4542 11.4187 H 32 H 7.2608 -14.1726 9.9141 H 33 H 10.4587 -12.0302 12.0272 H 34 H 11.9446 -10.3747 9.2887 H 35 H 12.6820 -10.4216 15.5492 H 36 H 4.7263 -14.7251 7.6814 H 37 H 4.8440 -13.6786 8.9909 H 38 H 13.2031 -9.0125 8.3423 H 39 H 15.4373 -7.6835 9.5631 H 40 H 13.5162 -6.0600 9.8041 H 41 H 14.7510 -5.4947 8.6739 H 42 H 12.0639 -6.7857 7.9473 H 43 H 12.5086 -5.0972 7.7374 H 44 H 12.5813 -6.5310 5.6108 H 45 H 13.5064 -8.6161 6.2888 H 46 H 14.7515 -7.8739 5.3061 H 47 H 16.0764 -7.2759 7.2558 H 48 H 15.6254 -8.9695 7.3930 H 49 H 13.6349 -4.5691 5.4700 H 50 H 14.8137 -5.6554 4.9808 H 51 H 14.8729 -4.9916 6.5131 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 18 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 21 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 am 22 18 19 2 23 18 20 2 24 22 21 1 25 22 23 1 26 22 27 1 27 23 24 1 28 24 25 1 29 25 26 1 30 25 28 1 31 26 27 1 32 1 29 1 33 2 30 1 34 4 31 1 35 5 32 1 36 7 33 1 37 9 34 1 38 12 35 1 39 17 36 1 40 17 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 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 53 28 50 1 54 28 51 1 @PROPERTY_DATA Total_Score | 8.0101 Crash | -2.2445 Polar | 5.5410 FragIndex | 1 FragRMSD | 1.362 @MOLECULE BindingDB_11453 57 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.2038 -12.8749 9.3960 C 2 C 9.2407 -12.6502 10.3239 C 3 C 9.7138 -11.3470 10.5858 C 4 C 9.0604 -10.2630 9.9570 C 5 C 8.0102 -10.4848 9.0485 C 6 C 7.6010 -11.7934 8.7225 C 7 N 10.7490 -11.2298 11.4610 N 8 C 11.6067 -10.2243 11.7005 C 9 C 12.0962 -9.4155 10.7252 C 10 C 13.2136 -8.6024 10.9712 C 11 C 13.1892 -9.3123 13.2106 C 12 C 12.6805 -10.3352 14.9875 C 13 N 13.7221 -8.5462 12.2290 N 14 N 12.1736 -10.1562 12.9304 N 15 N 11.8619 -10.7883 14.0232 N 16 N 13.5243 -9.4141 14.4982 N 17 S 6.3649 -12.0520 7.5172 S 18 O 6.2662 -13.5925 7.1230 O 19 O 4.9405 -11.8311 8.1933 O 20 N 13.9228 -7.9472 10.0147 N 21 C 13.7481 -7.9689 8.5864 C 22 C 12.5116 -7.1359 8.1233 C 23 C 12.2780 -7.2275 6.5907 C 24 C 12.1892 -8.7079 6.1297 C 25 C 13.5121 -9.4486 6.4688 C 26 C 13.8136 -9.4190 7.9927 C 27 N 11.8718 -8.8014 4.6987 N 28 N 6.4607 -11.1167 6.1018 N 29 C 6.5288 -9.6824 6.2158 C 30 C 6.9693 -11.7319 4.9054 C 31 H 7.9065 -13.8339 9.2113 H 32 H 9.6745 -13.4560 10.7772 H 33 H 9.3123 -9.2953 10.1734 H 34 H 7.5476 -9.6713 8.6333 H 35 H 10.9248 -12.0390 11.9675 H 36 H 11.7624 -9.4688 9.7912 H 37 H 12.6586 -10.6438 15.9587 H 38 H 14.7011 -7.4609 10.3333 H 39 H 14.6167 -7.4417 8.1820 H 40 H 11.6067 -7.4752 8.6261 H 41 H 12.6593 -6.0853 8.3886 H 42 H 11.3448 -6.7127 6.3364 H 43 H 13.0966 -6.7228 6.0638 H 44 H 11.3694 -9.1960 6.6655 H 45 H 13.4399 -10.4911 6.1514 H 46 H 14.3468 -8.9914 5.9231 H 47 H 14.8235 -9.8035 8.1535 H 48 H 13.1216 -10.1120 8.4960 H 49 H 10.9632 -8.3709 4.5252 H 50 H 11.8338 -9.7864 4.4289 H 51 H 12.5840 -8.3200 4.1485 H 52 H 5.9598 -9.3095 7.0726 H 53 H 6.1249 -9.1998 5.3201 H 54 H 7.5697 -9.3667 6.3280 H 55 H 8.0582 -11.8266 4.9701 H 56 H 6.7254 -11.1363 4.0179 H 57 H 6.5336 -12.7236 4.7574 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 17 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 20 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 2 22 17 19 2 23 17 28 1 24 21 20 1 25 21 22 1 26 21 26 1 27 22 23 1 28 23 24 1 29 24 25 1 30 24 27 1 31 25 26 1 32 28 29 1 33 28 30 1 34 1 31 1 35 2 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 9 36 1 40 12 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 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 27 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 @PROPERTY_DATA Total_Score | 8.8736 Crash | -1.9160 Polar | 3.3581 FragIndex | 1 FragRMSD | 0.739 @MOLECULE BindingDB_11454 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.1908 -10.3688 9.1588 C 2 C 9.3676 -10.3137 10.0364 C 3 C 9.8069 -11.5624 10.6262 C 4 C 9.1300 -12.7646 10.3302 C 5 C 8.0824 -12.7886 9.3740 C 6 C 7.6344 -11.6153 8.7570 C 7 N 10.9330 -11.5403 11.3897 N 8 C 11.8015 -10.4376 11.4193 C 9 C 12.7659 -10.3305 10.5124 C 10 C 13.2504 -9.0260 10.6477 C 11 C 13.1443 -9.2790 13.0051 C 12 C 12.5372 -10.0954 14.8702 C 13 N 13.6137 -8.5942 11.9313 N 14 N 12.1962 -10.2049 12.7710 N 15 N 11.8253 -10.7167 13.9184 N 16 N 13.3609 -9.1848 14.3335 N 17 S 6.5280 -11.6616 7.4271 S 18 O 7.0226 -12.8137 6.4442 O 19 O 5.0502 -12.0448 7.8976 O 20 N 14.0192 -8.3932 9.7285 N 21 C 14.2439 -8.7921 8.3795 C 22 C 15.0797 -7.8218 7.4518 C 23 C 14.0894 -6.5913 7.0634 C 24 C 12.7938 -7.2994 6.4816 C 25 C 11.7570 -8.3171 7.3126 C 26 C 12.8916 -9.3032 7.7562 C 27 N 13.2401 -7.9358 5.0708 N 28 C 6.5192 -10.1147 6.4919 C 29 H 7.8811 -9.4721 8.7444 H 30 H 9.9011 -9.4080 10.2403 H 31 H 9.4356 -13.5979 10.8078 H 32 H 7.6866 -13.6893 9.1228 H 33 H 11.1007 -12.4000 11.8581 H 34 H 13.6697 -11.0280 10.6040 H 35 H 12.4050 -10.2473 15.8575 H 36 H 14.5787 -7.6470 10.0265 H 37 H 14.8525 -9.6837 8.5084 H 38 H 15.9457 -7.4761 8.0251 H 39 H 15.5140 -8.3987 6.5883 H 40 H 13.3961 -6.0838 7.8119 H 41 H 14.8083 -6.0112 6.2559 H 42 H 12.3388 -6.4967 5.8896 H 43 H 10.7356 -8.5501 8.1961 H 44 H 11.5133 -8.8469 6.4333 H 45 H 13.2249 -9.9160 6.8794 H 46 H 12.4515 -10.0949 8.4189 H 47 H 13.8022 -7.3088 4.4447 H 48 H 12.3997 -8.1410 4.4913 H 49 H 13.7754 -8.8091 5.0886 H 50 H 5.9988 -9.3329 7.0523 H 51 H 6.0115 -10.2599 5.5395 H 52 H 7.5412 -9.7799 6.2886 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 17 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 20 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 2 22 17 19 2 23 17 28 1 24 21 20 1 25 21 22 1 26 21 26 1 27 22 23 1 28 23 24 1 29 24 25 1 30 24 27 1 31 25 26 1 32 1 29 1 33 2 30 1 34 4 31 1 35 5 32 1 36 7 33 1 37 9 34 1 38 12 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 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 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 @PROPERTY_DATA Total_Score | 8.1793 Crash | -2.0133 Polar | 2.3099 FragIndex | 1 FragRMSD | 0.929 @MOLECULE BindingDB_11455 59 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.2169 -12.8302 9.3503 C 2 C 9.2454 -12.6143 10.2832 C 3 C 9.7138 -11.3111 10.5650 C 4 C 9.0520 -10.2225 9.9510 C 5 C 8.0356 -10.4347 9.0043 C 6 C 7.6196 -11.7425 8.6710 C 7 N 10.7582 -11.2071 11.4275 N 8 C 11.6063 -10.1925 11.6713 C 9 C 12.1002 -9.3648 10.7114 C 10 C 13.2202 -8.5674 10.9923 C 11 C 13.1553 -9.2886 13.2277 C 12 C 12.6124 -10.3232 15.0029 C 13 N 13.7107 -8.5178 12.2611 N 14 N 12.1518 -10.1388 12.9218 N 15 N 11.8334 -10.7895 14.0111 N 16 N 13.4500 -9.3905 14.5301 N 17 S 6.3846 -12.0170 7.4654 S 18 O 6.3358 -13.5626 7.0812 O 19 O 4.9714 -11.7614 8.1418 O 20 N 13.9443 -7.9303 10.0344 N 21 C 13.7702 -7.9583 8.6020 C 22 C 12.5531 -7.0947 8.1179 C 23 C 12.3011 -7.2123 6.5909 C 24 C 12.2306 -8.6981 6.1469 C 25 C 13.5572 -9.4186 6.4798 C 26 C 13.8360 -9.4138 8.0177 C 27 N 11.8916 -8.7971 4.7203 N 28 C 6.5267 -11.0394 6.0223 C 29 C 6.7755 -9.4673 3.6735 C 30 C 6.6260 -8.8506 4.9294 C 31 C 6.4871 -9.6261 6.0904 C 32 C 6.6775 -11.6518 4.7537 C 33 C 6.7859 -10.8762 3.5893 C 34 H 7.9171 -13.7919 9.1585 H 35 H 9.6881 -13.4241 10.7283 H 36 H 9.2879 -9.2563 10.1964 H 37 H 7.6058 -9.6184 8.5617 H 38 H 10.9601 -12.0259 11.9147 H 39 H 11.8303 -9.3895 9.7316 H 40 H 12.5717 -10.6348 15.9725 H 41 H 14.7281 -7.4495 10.3527 H 42 H 14.6537 -7.4456 8.2068 H 43 H 11.6231 -7.3637 8.6360 H 44 H 12.7504 -6.0421 8.3570 H 45 H 11.3638 -6.7121 6.3407 H 46 H 13.1064 -6.6986 6.0539 H 47 H 11.4289 -9.2009 6.6969 H 48 H 13.5213 -10.4498 6.1284 H 49 H 14.3833 -8.9317 5.9489 H 50 H 14.8513 -9.7745 8.1607 H 51 H 13.1572 -10.1262 8.5829 H 52 H 10.9753 -8.3719 4.5646 H 53 H 11.8530 -9.7870 4.4592 H 54 H 12.5936 -8.3146 4.1539 H 55 H 6.8684 -8.9023 2.8280 H 56 H 6.6152 -7.8275 4.9864 H 57 H 6.3416 -9.1522 6.9899 H 58 H 6.7078 -12.6711 4.6689 H 59 H 6.8840 -11.3259 2.6766 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 17 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 20 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 2 22 17 19 2 23 17 28 1 24 21 20 1 25 21 22 1 26 21 26 1 27 22 23 1 28 23 24 1 29 24 25 1 30 24 27 1 31 25 26 1 32 28 31 2 33 28 32 1 34 29 30 2 35 29 33 1 36 30 31 1 37 32 33 2 38 1 34 1 39 2 35 1 40 4 36 1 41 5 37 1 42 7 38 1 43 9 39 1 44 12 40 1 45 20 41 1 46 21 42 1 47 22 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 32 58 1 63 33 59 1 @PROPERTY_DATA Total_Score | 8.8555 Crash | -2.1031 Polar | 3.3488 FragIndex | 1 FragRMSD | 0.745