56973483 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 16 16 8 8 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 1 2 2 3 6 7 7 8 8 8 9 9 10 10 10 11 11 12 15 16 16 17 17 18 18 19 20 20 21 21 22 4 5 7 15 15 22 13 14 9 23 12 29 30 12 13 11 13 16 14 17 14 20 18 24 19 25 19 26 27 21 28 22 31 32 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 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 -1.978 -3.76 0.7335 -2.0495 -1.5007 2.393 -1.1412 -0.2332 0.2148 2.5367 2.9591 0.5733 1.1265 2.0065 -3.5994 3.4525 4.3036 4.7902 5.215 -4.7848 -5.8389 -5.419 -1.6627 3.1442 4.6618 5.5012 6.2571 -4.8941 0.16 -1.2262 -6.8535 -6.0069 1.073 -1.201 2.1474 2.4399 0.7943 -2.9026 0.1189 -2.5413 -0.1591 0.6971 -0.6238 -1.4431 0.9952 -1.7458 0.3799 1.7476 -0.8937 1.4731 0.1548 0.8499 -0.1004 -1.2604 -0.68 2.7834 -1.9124 2.2876 -0.0573 1.8277 -3.465 -2.4428 0.0587 -2.14 -0.2801 -0.7813 0.5519 0.2009 -1.6214 -0.0332 0.8345 0.5191 0.5458 0.1181 -0.0328 0.4127 0.4177 0.1045 -0.1431 -0.015 -0.3177 -0.2988 -0.4499 0.3779 0.2516 -0.3611 1.2163 0.0985 -0.4404 -0.4022 -0.6709 0.829 0.3862 0.6814 0.5929 -0.5821 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036558AB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 58.1469 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.792 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18113898281793692115 10693767 8 18058736797711119526 11578080 2 13047094774056174126 11796584 16 14764631923459889988 12107183 9 17622171170157951561 12236239 1 17775290451968743129 12403260 363 18334854975087090472 12553582 1 18271228483291954845 12596602 18 17131834317586522987 12730499 353 18335709350981856146 12788726 201 17346043264527183755 128620 24 18259983760552311327 13009979 54 17628354866550151154 13167823 11 18272369771982145055 13402501 40 18334297617023092971 13533116 47 16515953792636139816 13836976 161 18261397775592551900 13862211 1 18337954494224005914 14341114 176 18342183267431006497 14341114 328 18343303656499097965 14528608 73 18410856589752053053 14576447 43 18342734122118394151 14787075 74 18408885152645181755 14790565 3 18411706512451762105 15196674 1 18410855451912780091 15537594 2 18201999950010737903 16945 1 18339371756243295082 17349148 13 18040714762089706384 173720 79 17894898668765683160 17492 89 18196652886998733062 17834072 33 18343021103485641465 1813 80 17603309241678626045 192875 21 11818996266471151615 19489759 90 13334731332567087821 200 152 18201720660797535545 20645477 70 18343024359071079422 21267235 1 18341620291053790070 21344244 181 17703246069482937710 21673915 165 18410292527824134151 221357 26 18342458131888851556 221490 88 18337394837882876587 22393880 68 18264769857332235374 22950370 63 18272933830121693573 23402539 116 18411133653802839909 23402655 69 18411980226522529297 23559900 14 18339634655328597825 239999 70 18202288000555634702 2748010 2 18267878353399075186 2871803 45 18409727352703217541 3323516 105 18412539924990405345 335352 9 18409735084762461700 350125 39 18409448059612123688 4325135 7 18410573989525643951 4340502 62 18341888632658839184 474229 33 18335702766839137211 5104073 3 18337390435857617737 59755656 215 18408327670454510974 6913067 236 17967521393898986917 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 427.01 11.8 2.41 0.85 6.84 0.67 -0.14 -0.3 -1.52 -0.97 0.18 0.28 -0.04 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 916.762 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 235.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 15 8 24 18 9 12 20 23 5 16 11 19 10 17 13 6 22 21 2 14 7 3 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 1.5 10 0.09 11 0.09 12 0.11 13 0.47 14 0.47 15 -0.02 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.11 23 0.42 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.57 30 0.4 31 0.15 32 0.15 4 -0.65 5 -0.65 6 -0.57 7 -0.75 8 -0.9 9 0.21 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 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 5 2 15 20 21 22 rings 6 10 11 16 17 18 19 rings 6 9 10 11 12 13 14 rings 22 0 0 0 0 0 0 0 1 22