60202155 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 8 7 7 7 7 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 1 2 2 2 3 3 3 4 4 4 5 5 6 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 20 20 20 21 21 21 18 10 11 12 18 19 34 6 19 20 7 19 7 9 10 22 23 11 24 25 26 27 28 29 13 14 15 30 16 31 17 32 17 33 18 21 35 36 37 38 39 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 1.5493 -4.1979 2.1521 4.3457 4.3475 5.6386 5.6336 -6.2193 -6.4815 -4.7096 -5.2732 -2.8648 -2.4708 -1.9094 -1.1215 -0.5599 -0.1659 1.2406 3.5671 3.9578 3.5415 -6.488 -6.7817 -6.4977 -7.4286 -4.3299 -4.4672 -5.4537 -5.0738 -3.1814 -2.1719 -0.8359 0.1412 1.7877 3.1407 4.8061 4.3575 3.2731 2.6774 -2.3755 0.1978 -0.1731 0.8443 -1.266 0.4932 -0.7986 1.3476 0.1599 1.5458 -0.7403 -0.1463 -1.4624 0.8229 -1.8094 0.4757 -0.8404 -1.2028 -0.2331 2.1967 2.9639 1.0926 2.2395 0.4885 -0.3421 1.9933 2.1956 -1.406 -1.3374 -2.2491 1.8582 -2.8399 1.2566 0.7391 2.1589 2.6935 2.9997 3.992 2.5032 -0.491 0.0388 0.0489 0.3606 -0.1388 0.3185 0.0129 -0.3106 0.5989 -0.1961 0.3514 -0.0256 0.2159 -0.3318 0.1511 -0.3966 -0.1553 -0.224 0.0807 0.6687 -0.5768 -1.343 -0.0207 1.6453 0.383 -1.1207 0.6525 -0.5002 1.2475 0.4506 -0.527 0.3459 -0.6757 0.3045 1.3967 1.1527 -1.3066 -0.3146 -1.0659 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 03969CAB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.2458 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187646937473441273 10835480 77 18264483997943508381 11045977 3 18187369852016493707 11595378 159 16660911193454836453 12236239 1 17313107440540033831 12403259 415 18186512194244910028 12596602 18 13767927901409132348 12616971 3 18059849580117049781 13167372 99 18201160953465652425 13402501 40 18410008831959499929 13533116 47 16773517655687059622 13785724 45 17906731402419879682 14251732 16 18410012182777542635 14251764 18 18260543425394100754 14341114 176 18410014329960373672 14464042 87 17703796907211716176 14528608 73 18343580763372769015 14933364 13 18409451379674558569 15048467 5 18130788932718071067 15196674 1 18338797926225057260 15324115 91 15554181306523940492 15348495 7 18113906008624312177 15537594 2 11386370356737887648 16079462 125 18040987407325819853 17810953 82 18338236067774273044 17844677 252 18411989026931734769 19489759 90 16950283988637657665 20281389 69 18335419062600255201 20645477 56 18334294254068786455 21236236 1 18342173423456252103 21315763 129 18409448072660770397 23402539 116 18411695491913639119 23559900 14 18342176635659058294 2838139 119 18341606006472663701 2916195 48 18408039607240197537 33382 64 8286202764159909789 335352 9 18411699881465083294 34797466 226 17775292668519897669 350125 39 18408605859749734652 351380 180 18411417315228900034 351380 3 12035446146773602504 3545911 37 18410294692034243502 4073 2 18041002890308739450 4325135 7 18272646862335446983 465052 167 11314310533564239304 5104073 3 18262516008655821458 54446538 1 18343864398660410065 59682541 35 18334866052229656203 59755656 215 18339367357801651990 633830 44 18335131046847476918 9999458 23 18334295375282117102 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 396.41 15.48 2.32 0.7 4.97 0.84 -0.01 5.43 -1.82 -1.97 0.22 0.04 0.1 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 840.691 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 3 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.57 10 0.37 11 0.37 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.54 19 0.25 2 -0.84 20 0.26 3 -0.49 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 4 0.31 5 -0.34 6 -0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 cation 1 3 donor 5 2 8 9 10 11 rings 5 4 5 6 7 19 rings 6 12 13 14 15 16 17 rings 21 0 0 0 0 0 0 0 1 4