6692 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 17 8 8 8 8 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 2 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 21 23 23 24 22 11 16 11 39 10 13 7 8 9 25 10 11 13 26 27 14 15 12 16 17 20 18 28 19 29 21 23 30 22 31 22 32 33 34 35 24 36 24 37 38 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 6 7 8 9 25 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 35 36 37 38 39 4.7948 -2.1442 0.0595 -1.4357 2.8625 0.7918 -0.5607 1.2449 1.8076 -1.6398 -0.8744 -2.9738 2.5414 1.8971 2.6073 -3.1559 -4.0443 2.8273 3.5375 3.4076 -4.4128 3.6476 -5.3006 -5.4848 0.7583 0.4855 1.3337 1.2616 2.5588 -3.9202 2.9015 4.1691 3.7201 2.8497 4.2991 -4.5643 -6.1364 -6.4636 -0.4192 -3.5537 -0.5116 -0.1809 1.008 2.7959 0.9176 0.4448 2.1403 -0.2158 0.5473 -0.0675 0.0725 2.7685 -1.0569 -0.3682 -0.4358 0.1277 -2.0962 -1.4073 3.4123 -0.8954 -2.2713 -0.3317 -0.8427 1.2633 2.9307 1.9321 -0.9286 0.2669 0.5221 -2.7621 -1.5334 2.6624 4.2118 3.8393 -1.2946 -0.2915 -1.1998 -0.5695 -0.2185 1.6799 2.3526 -2.0186 -1.1829 -0.3264 0.1258 0.4972 -0.2995 -0.9022 1.3362 -0.516 0.0041 -1.3894 0.8147 0.7633 -1.4131 -1.3643 0.8398 1.0555 1.1594 -0.2497 -1.0163 0.2684 -1.3678 0.4167 1.5679 -2.2604 1.69 -2.4176 -2.2203 1.7156 1.7862 1.5491 0.5878 2.1586 -1.7089 0.5753 3.1053 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001A2400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.7601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17680433543821415188 11405975 8 18411139100512532497 12236239 1 17203335541007291929 12363563 72 18266184933192838094 12644460 14 18272375316479170492 12707595 3 18335705996723206478 12788726 201 17471006978665979624 133893 2 18264796353233956232 13533116 47 18412268363362683979 13544592 145 18040719160537098619 13681431 1 18338244773825664052 13955234 65 18342174522481972768 14341114 328 15410596087173747674 16752209 62 16153701008231835685 17349148 13 17703790301673119191 1813 80 17988089868242476798 18186145 218 17821730529181490697 18222031 100 18130510726116956070 18915476 22 18337674225637109648 19862831 5 14924233711459492015 20369508 70 18187641388544655786 20645477 70 18409164441620792695 20693207 138 17967529052094655879 20832881 197 18263088721338860019 21304303 282 16977557640726455000 22182313 1 17677627525806586931 23419403 2 17970882550086258884 23557571 272 17385997390708216221 23559900 14 17458348549928835086 312423 11 18271538532628349457 3286 77 18335987488784542199 394222 165 17488184983486266500 4340502 62 18057049227264889835 44802255 64 16813809513338679740 495365 180 18335982081273140384 5104073 3 18339934787806292417 59755656 215 18261953050550652436 633830 44 18113886174977054797 7970288 3 18269275651588901614 81228 2 17619354204393701216 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.3 10.19 3.22 1.67 8.95 1.41 -0.14 -5.98 0.48 -7.49 0.14 0.68 0.02 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1023.481 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 11 20 16 23 8 5 24 19 13 9 14 18 3 12 7 2 6 22 10 17 4 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.47 11 0.15 12 0.09 13 0.45 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.16 20 0.06 21 -0.15 22 0.18 23 -0.15 24 -0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 5 -0.57 6 0.28 7 -0.12 8 0.06 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 6 12 16 17 21 23 24 rings 6 2 7 10 11 12 16 rings 6 9 14 15 18 19 22 rings 24 1 0 1 0 0 0 0 1 9