73318 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 8 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 18 11 14 13 28 15 31 17 19 11 16 17 17 18 29 16 20 30 19 20 20 32 33 12 21 13 22 23 14 24 15 25 26 27 18 19 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 6 12 21 1 1 13 2 12 14 24 1 1 14 1 13 15 25 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 1.5845 4.3651 3.3985 -0.071 -4.3929 0.0027 -1.9553 -0.9144 -3.2297 -1.8965 1.3773 2.3337 3.4607 2.7468 2.2728 -0.9591 -0.5933 -2.113 -3.3478 -2.0693 1.5981 1.8648 2.6471 4.0369 3.3753 1.7538 1.5737 5.0515 -2.6871 -0.0415 3.9908 -2.6684 -0.9933 0.4349 -0.8103 2.3796 -3.4811 -0.4563 -1.1304 -2.0487 1.1981 1.4459 3.2792 -0.9372 -1.2532 -0.2751 0.939 1.9129 -0.1413 -2.3792 -0.7095 0.0846 1.9479 -1.5629 -1.0487 -2.3017 -0.0743 1.4622 2.7676 1.4435 -0.1397 -2.6868 1.6059 2.8246 3.9338 3.6484 1.0069 0.707 -1.4757 -0.1515 -0.6388 0.2838 -0.3422 0.4817 -0.0198 0.6231 0.6426 -0.4957 -0.2568 0.3209 -0.75 0.2327 -0.079 -0.1409 -0.292 0.3435 1.5152 -1.466 -0.4817 -1.1643 1.0503 -0.3033 -1.4496 0.8649 -0.6289 0.7907 -0.8459 0.5584 0.8995 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011E6600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.271 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18194688287373912412 10967382 1 18340201985657641203 11640471 11 17677904611184361100 12173636 292 18412258471499067981 12403260 363 18410284779244332639 12553582 1 17619066578348953242 13140716 1 18338797926489191603 13583140 156 17168140126942358891 14787075 74 17825674614892892459 14790565 3 18341059571001155641 15442244 35 18408601436207200026 16752209 62 18341886377378944105 16945 1 18339089206659973826 1813 80 17024582288831962602 18186145 218 18269840830476192695 192875 21 18410562994530880300 19591789 44 18267865158980415211 19765921 60 17532926336360777640 20510252 161 18201434762020542449 21501502 16 18337391664233996838 21524375 3 18261672584326715082 22094290 62 18334295362164807562 2334 1 18195522816889252843 23366157 5 17901110715641339643 23402539 116 18271228474280170174 23419403 2 16318871006097112412 23557571 272 17984421008404359594 23558518 356 18265057925289688035 23559900 14 17988076687542005842 2748010 2 16537346251606764243 350125 39 18410858728656666752 352729 6 18411140259484029827 474 4 18262805055902590729 537710 114 18338234972509736989 58051976 378 18269830930930113831 7364860 26 17910390589505595383 81228 2 17910939559493501411 90525 40 18411984624220711903 9709674 26 18272936011764944974 9981440 41 17539409147809232376 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 357.34 6.61 3.19 0.87 0.92 0.06 -0.08 1.69 -0.94 -0.61 -0.23 0.47 0.29 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 778.195 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 12 4 11 6 10 7 3 8 2 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.56 10 -0.85 11 0.58 13 0.28 14 0.28 15 0.28 16 0.21 17 0.69 18 0.12 19 0.77 2 -0.68 20 0.55 28 0.4 29 0.37 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.4 4 -0.57 5 -0.57 6 -0.47 7 -0.54 8 -0.55 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 1 9 donor 5 1 11 12 13 14 rings 5 6 7 16 17 18 rings 6 8 9 16 18 19 20 rings 20 3 3 0 0 0 0 0 1 12