10761489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 -1 1 1 2 2 3 3 4 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 17 18 18 19 19 19 20 20 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 8 13 17 48 4 27 5 7 8 9 28 10 11 29 14 15 16 30 31 12 32 33 13 17 16 19 18 34 35 36 37 38 39 40 21 20 41 42 43 44 21 22 45 23 46 47 24 49 25 50 26 51 52 27 53 54 55 56 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 7 9 8 28 2 1 7 6 10 11 29 3 1 23 22 49 24 25 50 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 -0.4162 -1.8295 3.8632 2.8116 1.8443 -2.7091 -2.6666 -1.7759 -4.1698 -3.4163 -1.2367 -4.7336 -0.2191 -2.1619 -1.724 -5.0708 -0.9007 1.1053 -5.6476 1.4238 0.4192 2.8343 3.5993 4.6672 5.2354 5.8987 4.9755 -2.3005 -3.1936 -4.2119 -4.5799 -2.7892 -3.6487 -2.1692 -1.425 -3.1433 -1.4424 -2.6805 -0.9581 -6.0383 1.8833 -5.9236 -6.5722 -5.1507 0.6658 3.3174 2.837 -1.3938 3.2733 5.1772 4.4791 5.9949 6.7634 6.291 4.6175 5.5418 -1.353 3.2334 -2.0967 -2.3123 -2.5123 -1.1063 0.4266 -1.8019 -1.5944 1.0904 0.8965 0.4318 -0.0116 -1.5884 -3.3168 -0.7718 2.255 0.4202 1.1987 1.7673 2.6862 2.224 2.2158 1.4391 0.4786 -0.7414 -1.5566 -1.3299 0.697 -2.6315 -1.5787 1.0965 2.1306 -0.5295 -2.0623 -2.0111 -3.522 -3.8069 -3.7939 -1.204 -0.3005 2.1551 0.6521 1.3984 3.7413 1.663 3.2585 4.1014 2.9016 1.5404 0.1078 1.0041 -0.4119 -1.3877 -0.9449 -2.3906 -0.9302 -0.0972 0.4184 1.0476 1.6182 -0.0896 -0.2557 -1.113 -0.1098 0.9235 -0.4156 1.2564 -0.7392 -2.5872 -0.8498 0.7644 -0.2947 -0.8753 2.1661 -0.726 -0.4431 -0.8828 0.4161 0.6512 -0.3525 0.2987 1.2013 0.9103 -1.1823 0.2414 -1.1251 1.8245 0.677 -2.8635 -3.247 -2.8208 0.1895 -1.0555 -1.4732 1.0061 -1.116 1.7106 2.3799 3.121 -0.3476 -1.6881 -1.2542 -0.0514 1.1945 1.6058 -1.0493 -0.9438 0.8886 -0.4968 2.0385 1.6323 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A4351100000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.2391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.492 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16552800828702454048 12107183 9 18343026575137210176 12422481 6 18342465789831247641 12467345 10 18413672409214047002 12553582 1 18335405881909963694 12596602 18 17917434263067302856 12633257 1 17775282772635958584 13140716 1 18341335590493187390 13551218 46 18409169913155926777 13583140 156 18114173086702075285 14784336 7 17840012276557332479 14840074 17 18408326579263564946 15420108 30 18202007603879530599 15537594 2 18335988640358029916 16067690 210 16486970678954902986 16110190 28 18412267233205932410 16120349 21 18271816670552289644 1813 80 17530962518763481060 20554085 129 16629969824569549915 21421861 104 18408891732930848052 25147074 1 18271804679003775159 2838139 119 13686026349697504723 3117164 225 18272091638121180545 338550 245 18260833696168473588 3633792 109 18261938727246196895 392239 28 18113896048664341778 463206 1 18263644120829484578 5104073 3 18271530913013442848 513202 73 17894909594672432149 56633871 153 18413107260295424574 6823239 73 18059587837148680998 7097593 13 18338515360342627325 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 528.97 11.98 3.57 1.58 6.13 0.33 0.05 1.02 -6.35 0.73 0.19 -1.18 0.55 -2.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1110.178 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 295.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 341 279 156 192 71 732 22 266 55 745 282 663 364 21 67 242 9 23 123 485 461 704 186 323 167 209 157 33 590 300 654 596 82 480 211 95 125 36 326 488 536 315 129 320 121 687 126 267 111 585 249 37 594 646 43 377 710 298 34 684 6 760 626 286 40 29 619 757 251 2 259 676 158 79 116 91 625 356 127 540 76 379 66 610 648 7 80 97 52 445 693 700 92 54 305 330 294 223 3 495 402 12 491 424 152 277 494 57 139 469 26 238 63 453 177 30 538 288 479 142 297 506 50 213 171 181 437 398 11 18 620 703 586 14 496 261 439 113 17 68 200 523 99 723 218 81 1 353 318 109 316 283 737 378 338 535 400 661 425 415 699 584 725 369 248 98 622 51 387 489 226 88 296 435 5 509 72 354 31 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.36 10 0.14 11 -0.14 12 -0.28 13 0.08 16 -0.29 17 0.08 18 -0.15 19 0.14 2 -0.53 20 -0.14 21 -0.15 22 0.28 23 -0.29 24 -0.29 25 0.14 27 0.25 3 -0.56 4 0.69 40 0.15 41 0.15 45 0.15 48 0.45 49 0.15 5 -0.37 50 0.15 7 0.14 8 0.28 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 donor 3 8 14 15 hydrophobe 6 1 6 7 8 11 13 rings 6 11 13 17 18 20 21 rings 6 6 7 9 10 12 16 rings 27 2 1 1 1 1 0 0 1 9