27111074 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 17 16 8 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 19 19 20 21 21 22 22 23 24 23 18 20 8 9 6 7 10 18 19 8 25 26 9 27 28 29 30 31 32 11 12 14 33 15 34 14 15 16 35 36 17 37 18 38 20 21 22 23 39 24 40 24 41 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 16 13 37 17 38 18 2 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 8.3578 3.5309 -8.1026 -5.3133 3.332 -6.0755 -5.9636 -7.5059 -7.4003 -3.9173 -3.1553 -3.2872 -1.1332 -1.7633 -1.8952 0.3185 1.166 2.6368 4.687 4.9957 5.7456 6.3224 7.0688 7.3511 -5.6314 -6.0799 -5.9681 -5.4352 -8.1075 -7.5407 -7.4348 -7.9238 -3.6136 -3.8632 -1.2153 -1.4215 0.7317 0.7685 5.5205 6.5503 8.381 -1.8986 2.0002 0.1748 -0.0735 -0.5711 -1.023 1.2225 -1.1205 1.0056 -0.1601 0.9287 -1.3353 -0.3327 0.8424 -1.4216 -0.4227 0.6333 0.5421 -0.2731 1.0906 -1.2073 1.5505 -0.7564 0.6051 -2.0242 -0.6605 1.7897 1.8078 -1.7343 -1.588 0.5508 1.9653 1.8518 -2.1895 1.7067 -2.3442 -1.4293 1.6446 -2.2706 2.612 0.9555 0.0248 -0.0266 -0.184 0.0558 0.0032 -0.7667 0.2781 -0.2484 0.74 0.0415 -0.3823 0.4509 0.0131 -0.3965 0.4367 -0.0017 -0.013 -0.0105 0.0013 -0.0145 0.0136 -0.0185 0.0097 -0.0061 -0.7642 -1.8021 -0.6609 1.0398 -0.9261 0.7432 1.7375 0.7953 -0.7257 0.7973 -0.7598 0.7633 0.0109 0.0047 0.026 -0.0307 -0.0091 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 019DAEA200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.3197 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.594 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18123188992087399517 100830 39 18339643322393811537 10299344 5 18413671313754611005 10319688 140 17386837314903376674 11315181 36 18344148107990370153 11408170 108 16558195887747956302 11524674 6 16630525163551253735 11719270 70 17704073984679842958 12089408 11 18202565090365538965 12166972 35 18411982485359543672 12236239 1 18272369784476786645 12516196 113 17989486333840688672 12592606 108 18411981364657454606 13533116 47 17241034423379944474 13685833 64 18334576837247078220 13885169 127 18341895165019266137 13914758 101 18343305846774352137 14118638 360 16298657292179395408 14170010 4 18335138718012566948 14202775 3 18412267251014724919 14251764 18 18412545422395621901 14251764 46 18411136939405127498 14933364 13 18408886239187771388 15131766 46 16627125589705355312 15183329 4 18334010583878335219 15419008 47 16805595984594275461 15510794 2 17895197731670712602 15716309 27 18272086106260981207 15849732 13 16950282918679390791 16120349 18 18337388348936566948 19301679 30 17559400154987780582 20281389 69 18260828202372707693 20621476 8 18260828176655229285 21130935 74 18341612659329746842 21267235 1 18333171660833061492 21315763 28 18411981368772833449 21792934 111 18130779050251966296 22224240 67 11672060839902649148 232437 2 18411702084081978094 23559900 14 18264203776163435096 23569917 315 18187935027608078147 249057 3 16443352000271654454 28498 318 18408885114370381726 3004659 81 18259421915117602584 335352 9 18408042930885573350 33684 2 18342457037325974399 3545911 37 18186517713314509268 397830 11 15792875488515482697 4073 2 17968662743336242434 4325135 7 18344144800348516231 59755656 215 17894346662078098226 59755656 520 18260824930224955983 67123 10 18413107285722245845 8209 1 18410573993741392244 99344 41 18273214183780202711 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.8 27.28 1.73 0.7 3.16 0.04 0 -3.89 -0.12 -1.66 -0.05 0.4 -0.01 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1031.823 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 5 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.18 10 0.1 11 -0.15 12 -0.15 13 0.03 14 -0.15 15 -0.15 16 -0.18 17 -0.11 18 0.33 19 0.23 2 -0.08 20 0.04 21 -0.15 22 -0.15 23 0.18 24 -0.15 3 -0.56 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 5 -0.57 6 0.37 7 0.37 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 3 acceptor 1 4 cation 1 5 acceptor 5 2 5 18 19 20 rings 6 10 11 12 13 14 15 rings 6 19 20 21 22 23 24 rings 6 3 4 6 7 8 9 rings 24 0 0 0 1 1 0 0 1 1