54729357 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 16 9 9 9 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 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 12 12 13 15 16 17 17 17 18 18 18 20 21 22 14 15 19 19 19 20 33 21 13 14 11 21 31 11 12 14 13 17 18 23 15 16 19 16 20 24 25 26 27 28 29 30 22 22 32 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 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 -0.4085 1.5151 -0.2749 -0.276 -3.4036 -4.4772 2.0459 -2.2507 0.1148 4.2908 -1.3056 0.9745 2.8137 0.72 -1.7292 2.3498 4.7698 4.7639 0.4909 -3.0983 -3.6111 -4.0143 4.8082 3.0459 4.3446 5.861 4.4734 4.3389 4.4632 5.8552 -1.931 -5.0778 -4.3727 2.5415 -3.426 -2.8379 -2.8383 3.1704 -1.4712 1.5132 -0.8698 0.0075 0.6342 0.149 -1.1108 0.4031 1.261 1.4626 -0.9 1.3762 1.3797 -2.5269 1.8314 -0.598 0.8491 -0.3349 -1.7328 2.3844 1.4691 0.835 2.3881 0.8413 1.4724 -1.832 1.0625 3.2571 0.0038 0.0007 1.0858 -1.083 0.0005 -0.004 0.0022 -0.001 0.0014 -0.003 0.0008 0.0003 0.0003 0.0024 0.0014 -0.0005 1.2576 -1.2635 0.001 0.0002 -0.0019 -0.0014 -0.0055 -0.0019 1.3166 1.2613 2.1629 -1.3177 -2.169 -1.2721 -0.0016 -0.0025 -0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03431A8D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.7334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.741 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18054767720107158496 10411042 1 17473826603227137958 10616163 171 18410857629519318925 10906281 52 18261691328223189409 10967382 1 18410575046040034755 1100329 8 18050283962009655065 12236239 1 17821725070547362120 12390115 104 18272103690121484728 12403814 3 17458615770178265092 12788726 201 17609505174342786354 12839892 36 18337091390053628226 13140716 1 17905040709490092170 138480 1 17762336907802927682 13862211 1 18338792445847105858 14178342 30 18337950091276073993 14223421 5 18193275187430627253 14787075 74 17987229104745320480 14790565 3 18337964483759351820 15042514 8 18192993952819578754 15196674 1 18410573959397504100 15209289 33 18341612676150594769 15442244 35 17907296546778835201 15536298 74 18270400486400642534 16752209 62 18410296951603701092 16945 1 18338797952005423525 19591789 44 18411981377478637260 20028762 73 17913492625572825455 20510252 161 18272652363381860360 20645477 70 18123745358051310605 20905425 154 18269275660051163695 21267235 1 18338807809298252749 21421861 104 17826795832789211745 21501502 16 18266736879492359241 21524375 3 18410291393984539938 221490 88 18265905656938897483 22182313 1 18196679434566103590 22393880 68 18268997500831280388 2334 1 18411136922241115053 23366157 5 17898294905190968506 23402539 116 18341603879962464940 23559900 14 17981599377830957162 2748010 2 18411144597358183654 2871803 45 18411132541954800063 3091708 16 9194095869260767498 34934 24 18340481171849527133 352729 6 18191879026532532566 43471831 8 18408882910772662002 4409770 3 14234289504158957101 474229 33 18410009982952310258 5104073 3 18338517430606606937 5486654 2 18338239378956135839 58051976 378 18411979165528457453 59755656 215 18410291441450888935 6138700 20 18194971738932670414 633830 44 18130784534440166092 7364860 26 18052816944990266050 9709674 26 18124314900732149303 9981440 41 18334574637654429618 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 413.08 8.25 3.44 0.82 2.57 1.85 0 -3.89 0.01 -1.04 0 0.74 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 902.13 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 228.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.08 10 0.14 11 0.06 12 -0.14 13 0.17 14 0.3 15 -0.01 16 -0.15 19 1.16 2 -0.34 20 0.12 21 0.62 22 -0.14 24 0.15 3 -0.34 31 0.37 32 0.15 33 0.45 4 -0.34 5 -0.53 6 -0.57 7 -0.57 8 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 3 10 17 18 hydrophobe 5 1 9 11 14 15 rings 6 7 9 12 13 14 16 rings 6 8 11 15 20 21 22 rings 22 0 0 0 0 0 0 0 1 44