2841620 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 8 8 8 8 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 13 13 14 14 15 15 16 16 18 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 9 17 24 12 17 6 7 9 11 26 27 12 17 9 10 13 12 14 15 16 19 28 20 29 21 30 22 31 21 22 23 20 32 33 34 35 36 37 38 25 39 40 41 42 43 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 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 0.4501 0.2514 2.4278 -0.9121 0.1609 -1.1336 0.6626 2.2307 0.9126 2.7477 -2.2563 1.9824 2.9673 4.0024 -2.999 -2.5521 -0.107 -4.3454 4.217 4.7341 -4.0455 -3.5986 -5.4646 -0.4154 0.0824 -1.3721 -1.0508 2.5865 4.4271 -2.8288 -2.0024 4.7866 5.7069 -4.6304 -3.8275 -5.2686 -6.3984 -5.5965 -0.201 -1.4963 -0.4078 -0.1089 1.1651 2.0674 -3.1682 -1.6203 -2.269 -0.072 -0.1883 -0.9843 1.3869 1.195 0.4286 0.4384 -0.7896 2.5459 0.6237 -0.3301 1.7862 -2.2047 1.604 2.7383 1.7781 0.2539 2.3701 2.2282 -4.4228 -5.3955 -1.2397 0.2581 3.3102 -0.1105 -1.394 2.3964 3.6373 1.9281 -0.3572 3.4211 3.2887 2.1406 1.7454 -4.8146 -4.2802 -6.3675 -5.0088 -5.5343 -1.7288 -0.4403 1.5785 1.3479 -0.7254 -1.4905 0.1283 -0.374 -1.0003 0.4912 -0.7244 0.7939 -0.6512 1.0828 0.1678 -0.9086 0.4403 0.7002 -0.0618 0.8042 0.8815 -0.1949 1.4628 -0.2658 -1.3135 -1.6974 -2.4899 -1.3235 1.7623 0.2777 -1.6177 -0.2784 1.2632 1.5639 -0.3502 1.6551 0.8987 2.4372 0.7349 -0.3768 -1.2093 -2.3199 -1.2269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B5C1400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.2265 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.469 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17394195525909783019 11552529 35 17979065312945666932 12035758 1 18265041445832807786 12422481 6 17971444374811022384 12633257 1 17095531720428946033 12788726 201 17614860933460869598 13004483 165 17548129390933551942 13140716 1 18188763942624248401 13540713 5 17825938506589990980 14178342 30 18048581914385108992 14363568 33 17908709427510165095 14790565 3 18260270759269428580 14955137 171 18121219771126111490 15209294 21 18411417340756649829 15420108 30 18410565180642801595 1813 80 16908347283361732671 18785283 64 18266178331559286818 1979834 28 18189636981296900257 20157964 124 18265043636466835469 20600515 1 16671050657799949470 20739085 24 18189058590498199796 21033648 29 18272646887435766896 21049683 271 17905628604582608966 21120745 212 17546454839045277293 21731228 192 18407760348023623305 21756936 100 18270115841933850340 22149856 69 18121815831957890785 23558518 356 17686343474597042068 23559900 14 17977951177344475793 2748010 2 17611430114328538716 283562 15 17614833446292595834 474 4 18411979126963526409 5104073 3 17898553535986167072 59444896 2 13494509003598550892 6287921 2 18338242548710701887 633830 44 18201719518178180893 6438718 38 18119255210055893066 6442390 28 18340779216440846079 7064713 232 18408881875437929289 7808743 9 18194120948418036872 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 491.01 8.48 5.16 1.4 3.12 9.34 -0.03 -10.66 3.92 -0.11 -1.41 0.2 -0.01 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1073.691 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 265.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 11 6 18 15 9 8 12 13 4 19 7 2 17 16 5 10 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.57 10 0.09 11 -0.14 12 0.47 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.71 18 -0.14 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.12 6 0.28 7 0.03 8 0.09 9 0.47 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 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 6 11 15 16 18 21 22 rings 6 5 7 8 9 10 12 rings 6 8 10 13 14 19 20 rings 25 0 0 0 0 0 0 0 1 4