56951851 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 35 16 16 8 8 8 8 7 7 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 2 2 2 2 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 21 21 22 22 23 23 24 25 26 26 27 27 28 6 7 9 25 25 28 17 19 10 11 15 16 39 12 29 30 13 31 32 14 33 34 14 35 36 37 38 16 17 19 18 20 21 20 22 23 40 24 41 24 42 43 26 27 44 28 45 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 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 -6.8241 -1.2144 -3.7714 2.7538 1.5137 -0.6634 -1.2008 0.1369 -0.5518 -0.0497 -0.6393 -1.5277 -2.1272 -2.3967 1.0423 0.7918 2.4627 3.5195 1.8106 3.2069 4.852 4.2204 5.8609 5.5456 -2.8967 -3.669 -4.9966 -5.1882 0.5235 0.3123 -0.3116 -0.4675 -1.6766 -1.8419 -2.5197 -2.6888 -2.1857 -3.4556 -1.1693 5.1257 3.9983 6.8935 6.3324 -3.3023 -5.7649 -0.7789 -1.7946 -1.6112 2.567 -2.5939 -1.5083 -3.1495 1.9804 -0.7395 2.8717 2.323 2.9273 2.369 3.3027 0.9595 -0.3467 1.3839 0.3507 -1.4155 -0.9982 0.7343 -1.9636 -0.2296 -1.576 -1.2487 -0.5801 -0.3622 -0.873 2.5282 3.8755 3.3039 1.6148 3.6514 1.9483 1.3808 2.7176 4.3376 3.2563 0.0092 1.7773 -3.0194 0.0707 -2.3244 -0.2601 0.1455 1.246 -0.5212 0.9018 -0.0964 0.557 -1.8324 -0.0029 0.271 0.6192 -0.8753 1.4639 -1.2563 1.1211 -0.0574 0.2599 0.4206 0.0518 0.0264 0.4039 0.1957 -0.171 0.1685 -0.1977 -0.0283 -0.525 -1.4489 -0.9795 0.2854 -1.7453 -0.6216 1.8306 2.2835 -2.0648 -1.6375 0.8784 1.9955 0.2385 -0.335 0.9331 -0.3059 0.2983 -0.351 -0.0495 -2.4156 -1.5492 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0365042B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.2035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18264228932108654467 104564 63 18342172233449208325 10688039 33 18187085053299721669 11135926 11 18048592913369729612 11513181 2 17845090662978504215 12166972 35 17676493873240908887 12236239 1 17846500369739160875 12293681 4 18260556640444273931 12422481 6 18128273211416894145 12553582 1 18339345457409637103 12633257 1 16845297185015138953 12788726 201 18339354184793739106 13140716 1 18194672903075345386 13402501 40 18335417972227155711 14464042 87 18343871021420404547 14790565 3 18410578374618888972 14840074 17 18201442505788470167 14955137 171 18264778834267590491 15081414 286 18264486359347508413 15219462 58 16298381327825918472 16087824 20 18337955585188332137 16752209 62 18340754954065044026 17357779 13 18340194254758894821 18603816 31 15482670157312411598 19591789 44 18338514140941128216 20775438 99 16760235834596977751 21236236 1 18340768135272144112 21267235 1 18411424990562688058 21641784 216 18188504496783037964 221357 26 18410002239231738455 23559900 14 18197492034099607336 23566358 2 18269552741524257118 3027735 51 18270681956972051247 350125 39 18412546483300302760 46194498 28 17314508339341067949 469060 322 17240769432276712445 5104073 3 18268983207849980674 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 556.43 12.22 3.71 1.2 1.87 2.32 0.16 -6 -1.39 0.73 0.11 1.36 0.16 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1173.571 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 315.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 25 7 15 31 19 9 26 3 21 16 29 4 11 8 10 28 24 30 5 14 13 22 6 23 27 20 2 18 17 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.06 10 0.37 11 0.37 15 0.11 16 0.21 17 0.47 18 0.09 19 0.47 2 1.5 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.02 26 -0.15 27 -0.15 28 0.1 3 -0.08 39 0.42 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.84 9 -0.75 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 3 25 26 27 28 rings 6 15 16 17 18 19 20 rings 6 18 20 21 22 23 24 rings 6 8 10 11 12 13 14 rings 28 0 0 0 0 0 0 0 1 3