37114 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 17 15 8 8 7 7 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 2 2 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 19 3 7 11 12 10 7 8 10 13 14 25 26 9 15 13 16 14 27 28 29 30 31 32 17 33 34 18 35 19 36 20 21 19 37 22 38 23 39 24 40 24 41 42 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 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 -1.5309 2.9224 1.8769 2.3899 1.959 -0.6742 3.2347 1.0834 -0.3198 1.6918 4.5057 2.5143 -1.0303 0.4961 1.6329 -1.12 -2.217 0.8297 -0.5451 -2.2939 -3.2325 -3.4036 -4.342 -4.4276 3.7637 3.9152 5.2448 4.4245 4.8716 3.2758 1.549 2.4498 0.5568 0.4831 2.6989 -2.1989 1.2987 -1.5 -3.1922 -3.4667 -5.1404 -5.2908 4.6186 -0.8505 -0.0858 -2.1566 -0.1511 -1.248 -0.2038 0.9588 0.8776 -1.1526 -0.841 -2.5733 -0.4067 -0.929 2.1909 2.016 -0.7663 3.3121 3.2278 -0.3268 -1.5372 -0.6631 -1.8736 -1.4365 0.7486 -0.8905 -1.4079 -1.2897 0.1834 -3.0898 -2.6893 -3.0649 -1.6232 0.0789 2.3534 1.9621 4.2492 0.2467 -1.8816 -0.3296 -2.4745 -1.6997 -0.1528 -1.5377 -2.2976 1.9056 0.7998 1.8415 0.0858 0.5381 0.6553 1.7405 -2.3586 -1.3334 0.9304 2.6318 0.1313 0.4479 0.1015 -0.0923 0.078 -1.2144 0.6541 -1.9898 -0.1215 -1.4434 0.0771 0.6019 -1.7855 -3.3525 -2.4716 -0.7425 -0.8334 -2.3083 3.4772 3.0611 0.0197 0.5812 -0.3817 -1.6837 1.6837 -3.0215 0.3042 -2.0475 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000090FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.5545 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.459 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18046918344228284392 11578080 2 17274818021828904160 116883 192 18343294834710625413 12160290 23 18053659175329702081 12202030 40 17274249527299302930 12553582 1 18410016528656718395 12788726 201 18265053527095646001 13149001 5 17972049298862479506 13681431 1 18269834392594925321 13911987 19 17831614172521655644 14004458 79 18195794198566145921 15475509 8 18271813368118143165 15664445 248 18341328976232962833 16945 1 18260537965620080520 17357779 13 17988635272732241677 17492 54 18055092088299463052 17974551 9 9819801574298518583 17980427 23 17824821140851666130 1813 80 18272932743357902075 18981168 100 13047093515609793150 20600515 1 18270667766452749459 20645476 183 17174650180555936416 20645477 70 18196362852647612551 20691752 17 18273218594569093222 20775530 9 17273714073611019214 22620623 9 18128546967957786340 23419403 2 17467955129023390451 23526113 38 17973177406255742745 23557571 272 17983838018022817690 23558518 356 18261686891416997172 23598288 3 17901684673463286233 238 59 17617354617691006863 26353 1 18411705395623050685 2838139 119 14851888118600820294 46194498 28 18194953278809181175 5262128 65 18340769359469633817 59444896 2 13421250888596626096 6669772 16 18048028873053004360 70251023 43 18342469148421768126 81228 2 18197762316037973961 9925002 15 17610322867016380336 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.93 6.66 4.03 2.3 2.11 6.14 -0.16 -5.95 4.35 1.09 0.44 -1.27 -1.63 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1004.448 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 5 3 7 2 8 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.57 13 0.28 14 0.31 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 0.18 2 0.7 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.7 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.48 6 -0.7 7 0.3 8 0.12 9 0.09 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 6 1 3 acceptor 1 4 acceptor 1 6 acceptor 6 17 20 21 22 23 24 rings 6 8 9 15 16 18 19 rings 7 5 6 8 9 10 13 14 rings 24 0 0 0 0 0 0 0 1 1