54684102 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 8 8 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 35 8 4 5 8 6 11 10 22 23 9 13 8 9 12 14 24 25 15 26 17 18 16 27 28 29 30 16 31 32 19 33 20 34 21 36 21 37 38 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 0.791 0.719 -1.3331 -2.0587 -2.0748 -1.3548 0.7886 0.0616 0.1153 -2.7118 -3.4652 2.2618 -2.0786 -1.6864 -4.1649 -3.4714 3.0319 2.8839 4.4242 4.2761 5.0463 -2.8198 -1.3977 -3.2633 -3.4415 -4.0657 -1.5796 -2.1804 -0.9309 -1.1799 -5.2492 -4.01 2.5614 2.2971 0.2172 5.0239 4.7606 6.1303 -2.4267 2.0981 1.0429 -0.1605 2.2588 -1.3368 -0.1624 1.0913 -1.2878 2.9011 -0.198 -0.1377 -2.5262 3.3203 -1.3815 -2.547 -0.4686 0.2167 -0.4453 0.2401 -0.091 2.0398 2.9877 3.792 2.2453 0.669 -3.4676 3.8599 3.9837 2.4544 -1.3928 -3.4749 -0.7461 0.478 -2.9481 -0.7028 0.5161 -0.0727 0.5687 -0.7783 -0.5145 -0.2383 -0.8445 0.0797 -0.1283 -0.5045 0.1623 0.382 -0.2982 -0.0412 0.2895 1.4259 -0.067 0.2203 -1.1562 1.1557 -1.0741 1.238 0.1231 -1.6179 -1.3062 0.0582 0.8649 -0.5522 0.5033 2.2404 0.993 1.863 -0.1261 0.3883 -2.0963 2.033 1.1518 -1.9422 2.17 0.1871 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034269C600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.6796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.469 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18268407102659781586 10411042 1 18120657096040365891 10493431 412 18195253217719038497 10646746 165 18341327808592624122 10967382 1 17759244381310496775 1100329 8 18411989048633944449 11646440 116 18341339976588629379 12173636 292 18195807358472736469 12236239 1 17240758493775763230 12390115 104 18127424362370305825 12553582 1 18261674869597476019 12788726 201 18337122270573125840 12954195 1 18269567065351088766 13140716 1 18191872429811010251 13862211 1 18262511615073692579 14081887 123 18341039757498783137 14178342 30 18337104558370590288 16752209 62 18260823804278424959 16945 1 18334856121611230367 17357779 13 18341317989943964445 1741750 31 18268989774084913664 17804303 29 18410572932884463625 19049666 15 18058732394962659310 19141452 34 17987520471411898911 19591789 44 17617952326572083509 200 152 15791720911016546006 20028762 73 17981049922839990015 20510252 161 18413386540195784865 20600515 1 17900241289769056480 21029758 11 18267580385289102839 21033648 29 17561069307573942528 21041028 32 18266752457523423275 21065201 7 18411417276885710050 21267235 1 18261961863786769979 22182937 141 18129667382975406753 2297311 6 18339933696236051022 2334 1 17903359552185416895 23366157 5 17389943688243073532 23402539 116 18337944679506433415 23419403 2 17327974117800826813 23557571 272 18343026579716604748 23559900 14 18268996385089596118 23845131 108 17764323747491068585 2748010 2 18046902968476667567 283562 15 18409446998887226531 335352 9 18334574685663960591 350125 39 18049164371673826203 469060 322 18261408740681229081 5104073 3 18119536685433596051 59755656 520 18123758556032383652 7364860 26 17619915393098976501 77492 1 17240199924588640198 81228 2 18335148582887300977 9709674 26 18271247119102642878 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.45 8.28 3.22 1.08 7.35 1.71 0.1 -1.97 0.19 -4.49 0.79 0.68 0.4 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 906.042 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 225.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.53 11 -0.15 12 0.03 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 26 0.15 27 0.15 3 -0.48 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.15 4 0.12 5 0.3 6 0.03 7 -0.01 8 0.62 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 donor 1 14 hydrophobe 1 2 acceptor 6 12 17 18 19 20 21 rings 6 3 4 6 7 8 9 rings 6 4 6 11 13 15 16 rings 21 0 0 0 0 0 0 0 1 3