10138 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 21 21 12 14 7 28 18 32 19 33 20 22 34 8 9 12 10 13 11 23 24 11 15 16 25 26 14 17 18 19 27 20 29 21 30 22 20 22 31 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 7 2 8 9 12 3 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 2.2603 0.3016 4.655 -3.8634 -5.4349 4.9537 -0.0659 -0.1458 -1.4943 -1.4172 -2.3016 0.9608 1.1564 2.2896 -1.9553 -3.6314 1.3417 3.562 -3.2864 -4.2195 2.6134 3.7214 -1.8461 -1.5783 1.0811 0.6646 -1.2946 0.3647 -4.3015 0.5151 2.7237 4.3595 -4.8286 4.8689 -1.8073 -2.2894 -0.6253 2.7835 0.5371 2.0314 -1.8904 -0.3871 -2.3842 0.0284 -1.1225 -2.3734 0.2889 -0.4677 1.3533 -0.9903 1.6235 0.1143 1.5429 0.379 2.2033 1.4519 -3.0937 -2.8495 -3.4603 -2.1423 2.1987 -3.2598 -1.8413 2.2346 3.2428 -1.5278 2.6635 2.9609 -0.5487 1.5575 -0.5926 -0.3659 0.0046 0.0975 0.2378 0.1456 -0.0334 0.0078 -0.0097 -0.7779 0.1219 -0.2358 -0.1839 -0.016 0.5033 -0.2449 -0.2021 -0.0557 0.485 0.1054 0.7235 -1.0228 -0.7055 -1.8092 -0.3246 1.5672 -0.0174 0.8509 0.783 -0.8042 -0.3512 0.3712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000279A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.8042 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17691972561667123902 10498660 4 18261105223911515853 10608611 8 18411981390105056757 10646746 165 18408604755615611156 10948715 1 18410292501590340566 10967382 1 18411982442372044261 1100329 8 17188134492369315792 11370993 70 18411696603714063036 12173636 292 18338512048959668167 12403259 226 18055350503042853355 12403259 415 18410295808836646708 12403260 363 18338505443447731038 12592029 89 18334574616163677778 12730499 353 18411708677352545819 12788726 201 16883310750677646762 13140716 1 18338791329186946018 13402501 40 18411138051828485709 13464514 151 18339082570914071098 138480 1 17835240039057007447 14790565 3 18339932532374351417 15196674 1 18412263968888362494 15536298 74 18343021085957560790 16945 1 18340482356596154814 18186145 218 18201729439562969408 19591789 44 18410292497516815363 200 152 17561083635315751069 20510252 161 18341053020674395265 20645477 70 17704080577343326740 21267235 1 18340496594496883807 21279426 13 18268433443356506406 21524375 3 18408604764174027035 221357 26 18272088266962152197 23227448 37 18342174522397661239 23402539 116 18339071717526407132 23558518 356 18261674903598375370 23559900 14 18343585166394794092 238 59 17613961176673013149 25 1 18411135801423449494 2748010 2 17908428300457317158 3004659 81 18261683567776747398 335352 9 18412265013172200734 350125 39 18411142458681040305 3524813 1 18335698304299636053 4340502 62 17022625252465111171 474 4 17894920628432378957 495365 180 17417520419631643128 5104073 3 18410575114764923611 59755656 215 18410577253964448679 6138700 20 18267026060089415598 633830 44 18410569595716097446 69090 78 18271805769477165991 7364860 26 18341331072340884439 7808743 9 18192992836497307816 9709674 26 18341336698790298854 9981440 41 18335697307993993298 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 8.79 2.88 0.77 0.7 0.12 0.12 -5.02 -0.86 0.03 0.06 -0.14 0.24 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 950.667 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 11 -0.14 12 0.28 13 0.03 14 0.08 15 -0.15 16 -0.14 17 -0.15 18 0.08 19 0.09 2 -0.68 20 0.54 21 -0.15 22 0.08 27 0.15 28 0.4 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.45 33 0.45 34 0.45 4 -0.53 5 -0.57 6 -0.53 7 0.42 8 -0.17 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 5 7 8 9 10 11 rings 6 1 7 8 12 13 14 rings 6 10 11 15 16 19 20 rings 6 13 14 17 18 21 22 rings 22 1 0 1 0 0 0 0 1 181