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-0.6805 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5BDDC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.4328 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.005 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12751242502176153743 10162869 55 17458347438618813150 10533779 47 15913336750220559558 10930396 42 14908181950581255019 11211813 128 18272653424655442262 11409948 41 16515955975038955402 11411753 29 18409158922393769061 12013929 94 18412830175503082646 12498461 61 18131067138887683103 12539745 222 17775573005462637969 12559415 43 9583239392746157539 12741549 16 17131835369964930681 13248334 5 17978510064302579169 13530399 1 11959434731341911498 13740195 50 15410895154589282011 13947934 56 18409165494247340413 14344974 52 12757441582908741863 15064986 266 17748831817765971613 15198563 99 17023170627781935141 15247644 1 18411140242415489027 15399244 5 8574419890843753454 15461852 350 18261114045600125644 15890870 6 17676488354340718747 16728433 110 18334575776596495276 1754911 235 12829490363357455731 1818759 1 18411704283178969903 18354007 30 16771567071147623929 18603816 31 17560794494772464527 19302320 297 13110957643940619586 20105231 36 17917717869065366430 20156587 128 16732975398048475325 2026 5 18262234421947261154 21130935 74 18127128577100394746 21267235 1 18410015433292539933 21792961 116 18186516606363083477 21895431 317 18335135350864027210 232437 2 18410295813004610598 23522609 53 18053696765696548313 23524908 199 12252175248492835088 23576562 1 12830072048549098411 23729398 52 18190750923298269044 25242607 90 18272080625962105505 306946 40 14189302513899612251 335352 9 18040721372693032902 335507 130 18342176665354233383 3986486 107 14273730751056659687 3991529 128 11599724008154605978 4339292 15 18408601461724101685 44389302 135 18131633357496203342 4461854 278 18131072644814730607 44802255 64 14562528492862868467 54039377 194 18409731759603407669 5470011 282 17168151173192081758 5719381 82 18409732867805157587 57303763 39 17560234855811358966 5937810 71 14056989491820550423 59521270 166 18040432167176038559 6081469 158 17022618680305304966 636775 8 18335707148006329591 9953998 17 16272205306511528381 9962374 69 18408885161314555876 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 687.38 42.66 2.43 1.38 14.32 1.42 0.19 -33.16 2.25 -3.45 -0.45 1.28 -0.76 -2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1516.975 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 368.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 12 15 5 7 13 9 25 19 18 22 20 17 4 16 24 3 11 21 14 23 10 8 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.18 10 -0.15 11 0.23 12 0.13 13 0.05 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.12 21 -0.15 22 -0.15 23 0.54 24 0.09 25 0.54 26 0.18 27 -0.15 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.49 34 -0.15 35 0.16 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.55 8 -0.55 9 -0.62 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 12 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 donor 1 9 acceptor 3 5 6 12 cation 5 5 6 10 11 12 rings 6 10 11 14 15 16 17 rings 6 13 18 19 20 21 22 rings 6 24 26 27 29 30 31 rings 6 9 28 32 33 34 35 rings 35 0 0 0 0 0 0 0 1 14