54684044 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 8 8 8 7 7 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 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 17 17 18 18 19 12 35 13 14 7 13 26 11 14 27 7 8 20 21 22 23 15 24 25 12 13 14 11 12 16 17 28 29 30 18 31 19 32 19 33 34 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 0.532 -1.8566 -0.4683 -2.1679 1.6109 -4.5457 -3.5335 -4.4256 -0.0869 2.1605 2.5359 0.7914 -1.4577 0.3238 -5.4851 3.1089 3.8206 4.394 4.7494 -4.4125 -5.555 -3.6601 -3.6897 -3.4364 -4.5322 -1.7342 1.9098 -5.3872 -5.3822 -6.4917 2.8687 4.1055 5.1173 5.7484 -0.3781 2.2139 -0.2033 -2.4669 0.9207 -1.8069 0.3239 1.3455 0.0751 -0.1222 0.5431 -0.7984 0.8623 0.1847 -1.5609 -0.9009 1.5302 -1.1553 1.1783 -0.1629 -0.6242 0.6848 2.3022 1.5174 -0.3293 1.0215 1.1707 -2.7729 -1.8688 -1.0649 -0.5149 2.5876 -2.1998 1.9538 -0.4339 2.3382 -0.4663 -2.2056 -0.7828 -0.1866 -0.1029 0.1099 -0.3977 1.6151 -0.6633 0.0717 0.198 -0.3778 -1.1133 -0.5253 2.1027 0.3802 0.6198 0.8024 0.922 -0.4258 -0.1215 0.1199 -1.4683 1.8571 2.158 0.6978 -0.0026 1.6006 3.1799 1.9126 0.299 0.7156 1.0377 1.2501 -0.7829 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342698C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 39.7226 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18341043125117341160 11045977 3 18186520973389905011 11046707 91 15864073174260434177 11796584 16 16443896155305705699 12236239 1 17632000997362665581 12390115 104 17983013655212622320 12633257 1 18188789326397900601 12788726 201 16913388947553404039 12892183 10 18261391122324518625 12916748 109 15051730902531487901 13140716 1 18338218471466815114 13464514 151 12607414264907129605 13583140 156 16879042231721247956 13675066 3 18336540534448738604 14252887 29 18338802217071634698 14341114 328 17632308878051493803 15209294 21 17846775221865303297 15210252 30 12751241384900011267 15295992 7 17703220849059720770 16945 1 18265873814731320886 17959699 21 12463570685830405106 18186145 218 18271791416213278292 18769570 83 14620510099659769538 18785283 64 17896326998347112164 20261772 1 18411418431567034115 20739085 24 18339092483983894620 21637258 2 15357967959147072312 23184049 59 18410285896284008828 23557571 272 17096642111203101757 23559900 14 17169548498000316258 26918003 58 18186239511804732113 2748010 2 17620170067817442078 4028521 119 12607409871277054595 465052 167 17967541185092339259 5104073 3 18196913665392565330 57100710 210 15791724183554876223 602551 16 16515687736191094761 7495541 125 17313106358588115964 7808743 9 14907908133230585707 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 363.44 10.29 1.89 1.46 6.7 0.31 0.1 -0.15 7.01 -0.63 -0.22 1.84 0.29 0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 768.122 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 202.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 39 35 11 19 54 50 47 24 28 9 2 40 49 53 6 25 51 52 13 31 5 16 12 44 20 4 15 8 42 37 57 32 27 33 26 55 30 56 10 34 46 29 38 21 36 14 7 45 43 3 41 23 22 48 18 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.53 10 0.03 11 0.12 12 0.05 13 0.62 14 0.62 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 26 0.37 27 0.37 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.73 5 -0.55 7 0.3 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 10 11 16 17 18 19 rings 6 5 9 10 11 12 14 rings 19 0 0 0 0 0 0 0 1 36