7109278 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 45 46 47 16 16 8 8 8 8 7 7 7 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 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 20 21 21 22 22 23 23 24 24 24 25 26 28 28 28 15 17 19 18 20 27 28 27 17 19 37 18 38 39 19 20 40 11 12 29 30 13 31 32 14 33 34 15 16 15 35 36 17 18 21 22 23 25 41 26 42 25 26 27 43 44 45 46 47 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 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 43 44 45 46 47 3.6525 1.0207 3.0925 -0.8719 -7.6997 -7.8048 1.4603 2.9641 -0.7714 7.5541 6.2562 7.6087 5.057 6.4518 5.1642 3.6933 2.8263 3.2341 0.6052 -1.4222 -2.9056 -3.6508 -3.5542 -5.6929 -5.0444 -4.9479 -7.1459 -9.1293 7.6261 8.4156 6.1538 6.3172 8.5636 7.5643 6.3863 6.6584 1.0109 2.6456 3.0756 -1.3512 -3.1628 -3.0166 -5.5832 -5.434 -9.5406 -9.5225 -9.4151 1.7927 2.8432 -2.5453 -1.0068 -1.0387 1.2588 0.3904 -2.887 1.109 -0.4344 -1.2365 0.7775 -0.3429 1.7552 1.0121 -0.7387 0.3236 -2.0814 1.3945 -0.0201 0.0398 -1.138 1.2739 0.1524 -1.0818 1.3302 0.2111 -1.1128 -0.0851 -1.0874 -1.9511 -1.8152 1.302 0.4251 2.4703 2.3244 -0.513 -3.8431 -2.553 1.836 -2.1083 2.2137 -2.024 2.3014 -0.6772 -0.6 -2.1668 0.3532 -1.2463 -1.4922 0.6062 0.0231 0.1206 -0.0095 0.7577 -0.3965 -0.2065 -0.0222 0.7352 0.0514 0.4747 0.3011 -0.0904 0.0502 -0.3457 -0.5039 0.1264 0.1152 0.0581 0.1615 0.0932 0.047 0.1505 0.0823 0.0055 -1.2446 -0.0275 -0.8467 0.9079 0.6164 1.7739 1.3025 -0.4401 0.1153 0.64 1.7098 -0.8046 0.0167 0.2446 0.0008 0.1955 0.9208 -0.8773 -0.0426 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006C7A9E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.1699 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.84 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18121779426454313064 10165383 225 18270397313517849400 10299344 5 18202282511191856095 10411042 1 17981610361128554158 10906281 52 18042141954553912420 11315181 36 18060703897185162913 11578080 2 13613144096432685225 11719270 70 18273213089259620734 12166972 35 18412265056117319905 12516196 113 18411136935442963284 12838862 33 18336811057448540466 13073987 5 18340770338917570569 13383665 225 18042988501340645772 13402501 40 18335138692126192480 13533116 47 18060138713189344851 13685833 64 18408324388830289481 13885169 127 18410011023099592193 14117953 113 18335708247792128086 14170010 4 18408604785627952869 14251764 18 18411983572296830085 14251764 46 18335419080455286176 14394314 77 18340210683595053521 14933364 13 18412825781018660177 15183329 4 18408886217855165337 15461852 350 17275096242138386405 15840311 113 18334016121273042708 15849732 13 18411981373189114021 16120349 18 18341046410324607136 18335252 98 18342178882401480547 18608769 82 18339079393224302491 18681886 176 18410005564159021809 20771845 140 16486969554407161558 21267235 1 18408606958907732996 21315763 28 18412544292924971536 22224240 67 18341325674262955472 22956985 138 17608355854491423554 232437 2 18412545413900834195 23559900 14 18340199812410003729 249057 3 18040717008927125907 3004659 81 18113337518063247844 335352 9 18260269676208734014 3383291 50 17968385636715987595 34797466 226 17346604088335019588 3633792 109 18130793308915225403 4073 2 18188213203221054858 4325135 7 18342738524444041879 59520757 100 16515975877295374451 59755656 215 18335422340462057738 9663363 56 17022614299433687004 99344 41 18412545406059992447 9962374 69 18263922297587809863 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 545.51 25.21 2.43 0.82 28.79 0.25 -0.15 2.88 2.91 -2.15 -0.48 -0.59 -0.03 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1145.62 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 21 22 15 3 12 20 5 19 2 8 7 13 18 9 6 10 11 4 14 16 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 11 0.18 13 -0.18 14 0.18 15 -0.14 16 -0.09 17 0.1 18 0.72 19 0.5 2 -0.38 20 0.54 21 0.09 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.63 28 0.28 3 -0.57 37 0.37 38 0.37 39 0.37 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.43 6 -0.57 7 -0.49 8 -0.8 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 1 13 15 16 17 rings 6 10 11 12 13 14 15 rings 6 21 22 23 24 25 26 rings 28 0 0 0 0 0 0 0 1 19