10237 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 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 20 21 21 23 24 25 26 26 27 27 9 19 20 26 22 26 23 27 24 27 19 8 11 17 9 10 28 14 29 12 16 13 30 31 13 18 32 33 15 21 19 23 20 34 35 36 37 22 38 22 25 39 24 25 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 8 7 10 9 28 2 1 9 1 8 14 29 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 0.3395 -4.2393 -5.8173 4.6752 5.8991 1.7998 -0.238 -0.4885 0.4096 -1.9416 -0.9449 -2.8723 -2.4624 1.8542 2.5187 -2.3579 -0.5238 -4.2073 1.5622 -3.6748 2.5479 -4.5741 3.873 4.5646 3.9349 -5.5976 5.9609 -0.195 0.097 -0.561 -0.7083 -2.8779 -2.8989 -1.6788 0.1268 -1.562 -0.307 -4.9335 2.0531 4.5003 -6.2658 -5.8464 6.6289 6.3786 1.2896 2.4536 0.8616 1.8564 -0.221 3.0446 -2.2598 -0.8022 -0.1567 -0.4115 -2.9616 -1.3442 -2.7704 -0.4236 0.7709 0.8993 -2.8366 -0.9662 1.8629 1.2361 -1.6324 0.329 0.7863 -0.4028 -1.6233 2.209 1.2131 -0.3819 -0.3972 -2.6121 -4.0327 -3.1015 -3.4027 1.6314 -2.3886 -2.6939 -3.9106 -1.674 -2.576 -2.5489 2.4016 2.9046 1.6175 1.4449 0.4661 -0.5308 0.3518 -0.1986 -0.1689 0.0849 -0.5011 -0.4677 0.6001 -0.2443 0.5768 0.2807 0.544 0.4159 0.2096 -0.5382 -1.8153 0.4982 0.2356 -0.3043 0.439 0.2004 0.0177 0.036 0.2437 -0.1127 -0.3187 -1.4419 1.6231 1.5436 0.5511 1.5035 -0.239 -0.9617 -2.5747 -2.1325 -1.8192 0.8847 0.6375 0.2632 -0.96 0.697 0.4505 -1.3053 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027FD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.315 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17760371389689147931 10906281 52 18200047144028728969 11014199 57 17616534394654323814 11135926 11 18335125498356418158 11578080 2 17272556481271659960 12107183 9 18117548531718137090 12236239 1 18186521008044970824 12403259 415 18060132180628386651 12788726 201 17845938416302458016 13402501 40 18410012100730013333 13785724 45 17689713061161777946 13944108 23 17763176943598879653 14341114 176 18334863792481031697 14790565 3 18337956671002577360 15099037 51 18413670214221949174 15196674 1 18409729560258450410 15238133 3 18261399953299135662 15927050 60 18408603651731155258 1601671 61 18410572868824171960 16087824 20 18266179439603216449 17349148 13 12103848985793751882 1813 80 16370727023889835110 18608769 82 18336550525254897379 20775438 99 16405015513525676551 21033648 144 18335971047924442789 21033648 29 17988911310433206656 21133410 127 17753599450234584405 21133410 171 17115729869623513506 21236236 1 18412262874368430551 21279426 13 18339365149855879558 21421861 104 17750219336835997730 23227448 37 18410855511694643582 23558518 356 17899694849506604882 23559900 14 18343015631898208648 293599 30 18410575076162886624 3004659 81 18261394400223276922 3298306 158 18343306937596208438 335352 9 18410855447886780014 34934 24 18410007750249856970 350125 39 18410576232068297499 3545911 37 18410013238521800393 3680242 22 18188766146449134034 4073 2 17895481422876915338 4214541 1 18409167735718199553 4340502 62 16805608036187585234 474 4 18270398274914679659 5104073 3 18261385685301773250 5265222 85 18267879461437250046 6138700 20 18197218044881810246 6287921 2 17682120216032707940 6328613 192 18409172134034294652 70251023 43 17553187114425291502 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.45 12.34 3.23 0.86 2.68 0.67 0.22 -6.91 -0.01 -1.49 0.3 -0.19 0.45 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1182.192 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.43 10 -0.14 11 0.27 12 -0.14 13 0.14 14 -0.14 15 0.09 16 -0.15 17 0.27 18 -0.15 19 0.63 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.08 24 0.08 25 -0.15 26 0.56 27 0.56 3 -0.36 34 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.36 6 -0.57 7 -0.81 8 0.41 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 1 9 14 15 19 rings 5 2 3 20 22 26 rings 5 4 5 23 24 27 rings 6 10 12 16 18 20 22 rings 6 14 15 21 23 24 25 rings 6 7 8 10 11 12 13 rings 27 2 2 0 0 0 0 0 1 1