57051796 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 7 9 17 35 17 5 6 18 19 7 20 21 8 22 23 24 25 12 26 10 11 14 27 15 28 16 29 14 15 17 30 31 32 33 34 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 8 6 26 12 16 29 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 0.0216 5.4373 6.1755 -3.4516 -2.2966 -4.7262 -1.0128 -5.8695 1.3007 2.2481 1.6548 -7.0059 3.9038 3.5496 2.9564 -8.1455 5.2604 -3.1753 -3.634 -2.5523 -2.1238 -4.5559 -4.9752 -0.7774 -1.1543 -5.752 1.9775 0.9553 -7.1287 4.2728 3.1913 -7.9477 -9.0483 -8.3415 6.3551 -1.1411 1.9309 -0.077 0.1085 -0.8775 -0.6012 -0.1746 0.3628 -0.7114 -1.5968 0.6109 0.2714 0.1625 -1.1599 1.0478 1.2265 0.6183 0.8812 0.6187 -1.6422 -1.4185 -1.0727 -1.4056 0.5764 0.323 1.1676 -2.6279 1.3239 -0.5348 -1.8652 2.0837 2.0094 0.6891 1.7082 2.2283 0.6575 -0.0203 -0.7886 -0.0459 0.1187 -0.507 0.5367 -0.637 0.4156 -0.0985 0.6834 0.0689 -0.0771 -0.3447 0.4371 -0.0635 -0.3352 -0.7745 0.9085 0.8628 -0.8202 -1.4823 0.196 -0.2288 1.5031 -1.3586 -0.3091 1.1096 0.7872 -0.7456 0.6654 -0.8025 -0.3694 0.8993 -0.1982 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03668A9400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.9214 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 14129058114685348070 106641 1 8142080941008363206 11724838 91 13190346785664677683 12714333 28 18407759244180104979 12730499 353 18333735706082641603 12916748 109 16587739811401768855 13073987 5 15647604563642392101 13177829 20 13479140107511831429 13668630 136 12463566284401731509 13685833 64 10375872978601628125 13885169 127 10375880667437509683 13964095 4 16415763008022384153 14123256 10 18342739611033818425 14251752 14 16200152076028646829 14848160 23 10519980470676338263 14933364 13 18410012122753216029 15048467 5 18407758136574304357 15183329 4 17418094300498222745 15475509 35 12750966451975345190 15690457 1 8502365621575242433 15706992 2 15285654218029312732 17834072 8 16128372680023355943 17834076 25 17967250897407200383 18006028 8 11959729369923410987 18222031 100 14548736213923413187 19489759 90 12823298997087848731 20281389 69 17821442452560588253 20397935 70 12829479325460486072 20645477 70 18271527494583848574 20735858 18 12757151277611256601 21130983 4 17749111088959696453 221357 26 18202282485211517209 22224240 67 11169916108469383772 23402539 116 17749104543166117890 23402655 69 18343017808903119903 23559900 14 17203034296728446739 29717793 49 16988850479409280540 33532 11 10231762179840554253 3545911 37 18408322198760815963 4072396 5 18410281520361233018 4073 2 18187368765875681771 4340502 62 15791728594280464099 465052 167 9295294945593751280 5104073 3 14708033373326173413 5283156 175 17561084666208538262 59682541 35 13840276905126348301 59682541 52 17845948346577874998 59755656 520 17313098679086812723 6025842 7 18341613672784110878 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.24 19.92 1.39 0.77 30.04 0.1 0 8.16 4.05 -1.16 -0.02 -0.09 -0.01 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 668.481 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.7 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 16 21 62 53 13 52 73 29 30 43 59 5 40 70 19 28 57 44 22 20 3 8 63 2 15 64 38 55 23 14 71 31 39 37 11 18 35 60 42 33 72 7 27 36 12 26 66 49 6 68 47 67 32 54 61 69 4 45 65 46 34 51 48 17 58 10 25 56 50 41 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 -0.15 11 -0.15 12 -0.29 13 0.09 14 -0.15 15 -0.15 16 0.14 17 0.63 2 -0.65 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.5 6 0.14 7 0.28 8 -0.29 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 17 anion 4 4 5 6 8 hydrophobe 6 9 10 11 13 14 15 rings 17 0 0 0 1 0 1 0 1 1