69816931 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 8 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 12 12 13 14 14 15 16 16 17 17 17 18 11 11 13 23 7 15 5 6 10 8 11 7 12 14 9 19 13 17 15 20 16 21 22 18 24 25 18 26 27 28 29 30 2 1 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 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 -1.1671 -3.1045 2.9015 0.2822 -1.1288 1.3426 2.6543 -1.8611 -3.2472 0.5338 -1.7816 1.1214 -3.8123 3.7074 1.85 2.1931 -3.9715 3.4876 -1.4262 -0.261 0.1231 -4.8402 -3.5891 4.731 2.1076 2.0186 -3.4775 -3.9957 -5.0075 4.3299 -0.6741 0.0793 -1.6114 -0.7331 -0.3431 0.1796 -0.3094 0.0308 0.4386 -2.0753 -0.3305 1.5451 0.4495 0.5976 -2.4596 2.43 0.8306 1.9554 0.0429 -2.811 1.9515 0.7429 0.1054 0.251 -3.4957 3.4844 1.6814 -0.0035 1.1214 2.6388 -2.394 -1.412 0.4672 0.1354 -0.0286 0.0549 0.2293 1.0374 0.9167 0.3804 -1.386 -0.1918 -0.2981 0.1492 0.5374 -0.2669 2.1653 -0.096 2.0337 0.4485 -0.3326 -0.4721 -2.3045 0.2794 0.7307 -0.4582 2.6465 2.8748 1.9602 -0.1531 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429526300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.5168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.478 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10980938 120 18409729551863499744 11471102 20 18335134280778086988 11582403 64 12170228457115718475 11640471 11 17988927785859363585 11796584 16 15267074605628222388 12236239 1 17988920063660925123 12390115 104 17831033677601059668 12553582 1 18049720724763839362 12633257 1 18040439884156194539 12788726 201 17702369836251799591 13009979 54 17774152392793668899 13140716 1 18262796414781598640 13538477 17 17703774951586415623 15219456 202 17821727217334301139 15309172 13 18260547878515342912 15342168 16 18188498011113486021 15534591 1 17988092208614400961 15653759 3 16660360385284023561 15775835 57 18060424624756671473 16752209 62 16773786009712098295 16945 1 18335413556858285530 17357990 137 17846226518339508329 17844478 74 17458345221360887429 1813 80 17840595795035762398 18186145 218 18411423933747194444 18219364 16 18113892797030732404 19049666 15 17315060078722555157 19422 9 18131910455631577175 20510252 161 17474104779425456504 20645476 183 18060128869335370919 20645477 70 18262225630233179967 21041028 32 18193278481865702800 21427221 339 17914909646698847297 21486144 27 18186519920896161363 21524375 3 18270121356296844300 21639500 275 18336532898022909196 21756936 100 18056497263943846040 22112679 90 17703497831521783673 22854114 111 18409168813639037264 23175994 123 17972317313438278914 23559900 14 15719948017286195402 23598291 2 18131066000483511543 25 1 18335418002186249764 2748010 2 18118690052842559986 298252 57 17346612884158749987 31174 14 18113905913876821835 350125 39 17829617510607513480 4409770 3 15246269307125978927 458136 41 18187379748053796454 474 4 18339359772551582552 602551 16 15647064784204252433 6049 1 17531250496035360015 633830 44 18271260398956853532 7615 1 17988348300508465505 77492 1 17988917856000385619 81228 2 16822182925031871514 8272917 22 18339366253978751523 84936 182 18129935814426635376 88987 49 16415468350968141655 9981440 41 16836823442221248056 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.6 6.88 2.17 1.47 2.63 0.3 -0.36 -2.65 1.62 -2.55 0.26 1.99 0.02 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 789.822 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 -0.15 11 0.62 12 -0.15 13 -0.04 14 -0.15 15 0.16 16 -0.15 17 0.14 18 -0.15 19 0.15 2 -0.54 20 0.15 21 0.15 22 0.15 23 0.37 24 0.15 25 0.15 26 0.15 3 -0.62 30 0.15 4 0.03 5 -0.01 7 0.31 8 -0.15 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 2 5 8 9 11 13 rings 6 3 4 6 7 10 15 rings 6 6 7 12 14 16 18 rings 18 0 0 0 0 0 0 0 1 5