54715995 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 42 43 44 45 9 8 8 7 6 6 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 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 10 11 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 10 40 9 8 9 13 6 7 26 27 9 10 11 28 29 12 14 12 15 30 31 32 16 17 18 19 33 34 35 20 36 21 37 22 38 23 39 24 41 24 42 25 43 25 44 45 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -5.805 2.3743 2.2575 0.2453 3.9344 2.4498 4.5905 -0.363 1.6507 1.7931 6.0957 0.3689 -0.51 -1.7983 6.7579 -1.4685 -0.2815 -2.616 -2.3341 -2.1985 -1.0113 -3.9694 -3.6875 -1.9699 -4.5051 4.151 4.3823 4.4122 4.1484 6.2823 6.5576 -0.0945 6.3422 7.8335 6.616 -1.6503 0.4554 -2.2209 -1.7129 1.6946 -2.9429 -0.8349 -4.6069 -4.1042 -2.5382 -1.5822 -3.2344 1.5292 0.3412 -0.6436 -0.8198 -0.2921 -0.9238 0.4599 -1.9915 -0.0853 -2.0454 1.5716 -1.0983 0.3023 1.8354 2.4957 -1.831 -0.5292 3.0233 3.6837 -1.9947 -0.6929 3.9474 -1.4257 0.1235 -1.5679 -1.0947 0.6195 0.7017 -1.0043 -3.0237 1.2377 0.4432 -0.4768 1.1329 2.3003 -2.2754 0.0259 -3.9275 3.2298 4.4024 -2.5631 -0.254 4.8724 -0.9268 0.6284 0.5765 0.3206 0.7148 0.5683 -0.6164 0.2571 0.4723 0.5307 -0.4451 0.355 0.2775 -0.0546 -1.7577 1.2559 -0.742 0.8059 -1.2098 1.215 -0.7829 0.511 -1.5048 0.1956 -0.6444 1.4686 1.1019 -1.3434 -1.036 0.295 -0.0657 0.2545 -2.1459 -1.6126 -2.5135 2.0652 -1.5168 1.7162 -1.9079 0.5868 1.9784 -1.5778 1.1817 -2.4066 0.1637 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342E65B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 82.9533 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18342735183233610289 10670039 82 18335991896322944588 10871710 139 18337398153460160604 11578080 2 13624405375743805605 12035759 4 18260276273532104748 12236239 1 17274541044189548619 12553582 1 18269257093071462975 12788726 201 18335974285954977771 12954195 1 18271815575420116260 13134695 92 17985534788087949273 13140716 1 18122608712078687170 13540713 5 18191583043657787666 13583140 156 13901913267204044379 13631057 29 18341609304722502268 13911987 19 18260548969506309766 14178342 30 18194943181240834968 14508225 48 18411417349309771845 14866123 147 17689704265416525507 14955137 171 18122916583697415515 15183329 4 17968104080578035318 16087824 20 18339362947656560057 17357779 13 18270949215696325693 1813 80 18201449119995726293 21049683 271 18042689579984614999 21120745 212 18340778078022019573 21236236 1 18341052930717374152 21267235 1 18342461495254653475 21641784 216 18333739000549223012 21792961 116 18040433299993103723 22122407 14 14996577226356087710 22907989 373 18267291037247221821 23175994 123 18337667641821250207 23227448 37 18121786028219661996 23558518 356 17973719182057883483 23559900 14 18191017000741954208 23569914 152 17265238879143743422 249057 3 18200018677898601959 25147074 1 18190456061492994026 266924 87 18336826390413533758 283562 15 18410573972467224066 350125 39 18412267224922479320 469060 322 18334016081452675104 5171179 24 17988072404521005264 59554788 170 18270397316968258456 6438718 38 17916011362050845901 7164475 11 18266449919389166266 7237137 82 18413111632688442764 81228 2 18264756693389614865 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 490.49 10.61 4.08 1.26 14.07 3.81 -0.29 -4.6 -5.06 -3.85 0.56 -0.03 0.16 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1059.34 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 269 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 8 9 6 4 2 5 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.19 10 0.08 12 -0.15 13 0.12 14 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 3 -0.57 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.29 40 0.45 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.14 6 -0.12 8 0.08 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 15 hydrophobe 1 2 donor 1 3 acceptor 6 13 16 17 20 21 24 rings 6 14 18 19 22 23 25 rings 6 4 6 8 9 10 12 rings 25 0 0 0 0 0 0 0 1 3