70000448 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 8 8 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 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 15 15 16 16 17 11 12 34 6 7 11 5 6 18 19 8 9 20 21 22 10 13 23 24 25 26 27 28 12 15 14 14 16 29 30 17 31 17 32 33 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 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 -0.573 3.7628 -0.2094 -2.3995 -3.8626 -1.593 0.7199 -4.598 -4.6045 2.0586 0.1696 2.4542 0.3266 1.5767 2.969 1.2408 2.5619 -2.3881 -1.9205 -3.8683 -1.6103 -2.0585 -5.6244 -4.0908 -4.6394 -5.6696 -4.2243 -4.5221 -0.6823 1.8634 4.0112 0.9211 3.2792 3.8899 2.9187 1.4101 0.6154 -0.2493 -0.6028 0.3266 -0.47 -1.2274 0.6539 -0.2 1.9443 1.1957 -1.8025 2.1893 -1.269 -2.8498 -2.583 0.4782 -1.1442 -1.3311 -0.3325 1.2587 -1.4947 -2.1397 -0.5364 0.441 1.017 1.4623 -2.0752 3.2223 -1.0934 -3.8712 -3.3948 2.3665 -0.3278 0.72 -0.3941 0.3982 0.0645 -0.7633 -0.2564 1.251 -0.3989 0.0976 -0.2027 0.3446 -0.4824 0.1904 0.1833 -0.3758 -0.0482 1.222 0.8085 -0.7561 -1.6391 -1.0989 0.9788 1.5819 2.0998 -0.5437 -1.3582 0.3355 -0.774 0.3602 0.4408 -0.5605 0.0286 0.8445 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C1F4000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.1154 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18052815038157155880 10967382 1 18411696608251558566 10980938 120 18411982498370207975 11067466 332 18334586749778370654 11471102 20 18411974758865494981 11471102 22 18409454703900033715 11680986 33 18124582090436779700 116883 192 18194399979320492061 12346645 6 18413387652681764222 13140716 1 18051118487636580832 14251717 144 18412257372203886743 14252887 29 18334862731423318505 14790565 3 18266185117824372916 15219456 202 18335415760160560837 15442244 35 18197501714702548321 15475509 84 17772198513544655697 15501101 241 18335141985817560485 16945 1 18341034256125711694 193761 8 18124026832891033372 19591789 44 18194122056392173734 20645477 70 18339914949004523479 20739085 24 18337968821443666457 21041028 32 18129661881364607592 21197605 99 17760661652132062299 21501502 16 18194689159352422060 221490 88 18337675191825487702 22182313 1 18267569240049520932 2334 1 18123458643161874590 23557571 272 17458336412773379997 23559900 14 18262232214254182957 2748010 2 18195790896142529244 33824 294 18410853286954091235 5104073 3 18410295783699443723 54173680 148 17331119399761643630 58807428 26 18196631090693171546 7364860 26 18342175553010502798 81228 2 17832719971606901617 8272917 22 18413674608411284525 8809292 202 17904200330376961303 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.13 7.16 3.07 0.83 8.85 0.01 -0.09 -1.43 -1.76 -2.3 0.16 0.42 -0.09 0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 699.239 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 188.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 7 2 4 5 6 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.57 10 0.03 11 0.62 12 0.05 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 2 -0.53 29 0.15 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 6 0.3 7 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 donor 3 5 8 9 hydrophobe 6 3 7 10 11 12 14 rings 6 7 10 13 15 16 17 rings 17 0 0 0 0 0 0 0 1 3