70503394 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 8 8 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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 10 39 10 4 5 7 18 6 9 19 8 10 20 11 21 22 23 24 25 12 26 27 13 14 28 29 30 31 32 33 15 34 16 35 17 36 17 37 38 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 1 1 1 1 1 2 1 2 1 1 1 1 3 4 5 7 18 3 1 4 3 6 9 19 3 1 5 3 8 10 20 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 -4.5104 -3.2497 -0.805 0.3324 -2.2237 0.3388 -0.7528 -2.3893 1.6757 -3.3653 1.3922 -2.1745 1.9925 2.5844 3.2181 3.8099 4.1267 -0.646 0.1467 -2.4072 -0.6395 0.4953 -1.0502 0.2466 -1.4292 -1.7477 -3.4135 2.4159 1.2589 1.2873 -2.3348 -1.1567 -2.8733 1.2952 2.3647 3.4647 4.5153 5.0804 -5.211 -0.3167 1.5062 -0.006 -0.7073 -0.287 -2.2458 -0.3903 -0.0468 -0.0195 0.4018 -2.9391 1.384 1.1557 -0.5674 1.7832 0.0598 1.2352 1.0802 -0.5337 -1.3596 -2.6462 -2.5389 -1.4311 -0.2479 0.2351 -0.7235 -0.3281 -2.7252 -4.0246 -2.6528 1.4484 1.7237 2.0736 1.5936 -1.4652 2.6984 -0.3632 1.7243 0.1566 -0.6856 -1.1375 -0.4661 0.3656 0.1234 0.1905 -1.9556 1.6398 0.1204 -0.6165 1.0494 2.1147 0.8016 -0.7849 0.5775 -1.0089 -0.3277 -0.4187 1.4315 -0.0367 0.4793 -0.8528 -2.1174 -2.3754 -2.5469 2.2129 1.9214 0.736 0.9875 2.1011 3.1957 1.9065 1.6321 1.51 -1.3533 1.1078 -1.7182 -0.5033 -1.1828 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433CBE200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.2808 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.699 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335695022981915557 11132069 177 17022902362953059119 12119455 92 17894620483232949246 12251169 10 13479123605978493692 12363563 72 11095893670019951060 12382932 28 14562532877275695953 12491281 212 17560816445400351464 12633257 1 14634858769478525676 12707595 3 11672063021445101618 12730499 353 18334017168696286931 13009979 54 16771557148881559670 13764800 53 17676210151880660229 14115302 16 15051732036170765428 14250199 8 17775004638917191240 14251751 93 17202500904392095449 14787075 74 17911234241599888603 15219456 202 17604438392116244467 15309172 13 18187654638608135730 15375358 24 16950283996821455967 15775835 57 18409161130048039886 15852999 172 17748829609466797587 16752209 62 16558176095921132301 16945 1 17918001572264783830 1813 80 17696472875982038742 18186145 218 18341345443617565172 18219364 16 18335148630016228240 19422 9 17703800180023689670 19765921 60 18127668608263974466 19862831 5 17917707989738336029 201361 129 18196390133889324402 20361792 2 9799698094968475986 20510252 161 18051133897536179210 20645477 56 18042406997149194828 20645477 70 18339921511398209598 21296965 67 10087650303099704118 21524375 3 18413389864885567622 22926399 37 18201718479186549961 231179 274 18411133636955312620 23402539 116 16486979483442952536 23402655 69 17846782914199567020 23559900 14 15719674247586315402 23598291 2 17915468189910282210 25 1 18271258170227243494 3082319 5 16630532838256708528 4028521 119 18202280333475015216 474 4 18200308969736068080 495365 180 18043512950621071127 633830 44 18200053766815473808 7364860 26 18191014621678738458 7615 1 17986387789677141467 81228 2 17612598130373962914 90316 7 15068613894453278719 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.11 7.14 2.1 1.63 0.62 1.22 0.14 -3.17 -1.6 -1.13 0.96 1.06 -0.15 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 676.297 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 53 43 38 78 81 72 64 57 74 45 22 65 83 23 15 12 9 44 59 47 51 4 75 14 49 37 71 8 36 70 3 82 25 29 63 69 79 52 33 13 77 61 31 17 39 20 60 19 54 56 16 66 42 50 24 2 73 18 58 62 68 48 11 76 67 35 7 21 40 80 27 30 55 26 10 5 6 46 34 41 28 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.66 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 0.14 5 0.06 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 7 hydrophobe 3 1 2 10 anion 5 3 4 5 6 8 hydrophobe 6 9 13 14 15 16 17 rings 17 3 0 3 0 0 0 0 1 1