1104826 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 35 8 8 8 8 7 7 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 2 3 4 4 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 24 24 24 23 9 11 18 24 14 34 7 9 10 11 25 9 11 12 15 16 13 26 14 17 18 20 27 21 28 19 29 22 22 30 23 32 23 33 31 35 36 37 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 8 9 11 12 26 13 2 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 -7.9579 -1.4331 1.1907 5.6343 3.0578 -1.9095 -1.1062 0.2661 -1.112 -3.2893 0.2399 1.3783 2.7431 3.5403 -3.9957 -3.9899 3.2496 4.8441 4.5532 -5.3845 -5.3787 5.3505 -6.0762 5.585 -1.504 1.29 -3.5478 -3.4932 2.6419 4.9477 6.3654 -5.9144 -5.9031 2.1546 5.9205 4.5714 6.2573 0.3674 -1.9623 1.3146 0.9155 0.2693 0.0702 1.025 -0.5659 -0.9629 0.138 0.7083 -1.2708 -0.9114 -0.1542 -0.8711 1.2164 -1.3372 0.1768 -1.0062 -0.8029 1.2848 -0.2492 0.275 2.3328 1.8467 -2.2038 -1.7406 2.0259 -1.9281 -1.3378 0.0042 -1.5972 2.1313 -0.0529 2.6231 2.7053 2.7797 -0.2901 -0.9411 1.2494 -1.1873 -1.9328 0.1908 0.8334 0.0558 -0.3244 0.0811 0.7942 -0.2306 0.1303 -0.7283 -0.5828 0.6333 1.3582 -0.3589 1.7276 -0.6933 0.5228 0.869 -0.1404 -1.0361 1.2683 -0.7832 -1.0406 1.1583 2.0395 2.6835 1.1633 -1.213 0.959 -2.0796 -0.0353 -1.2154 -1.7736 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0010DBBA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 88.7303 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18265601088487071719 10688039 33 16153423922353207780 10906281 52 18271822206770604091 12236239 1 18333730221356416511 12390115 104 17059506123724522657 12516196 113 16773792593881177761 12596602 18 17821449058457400539 12788726 201 18131076991458037200 13167372 99 17822289029200867949 13533116 47 17167857518284283826 14170010 4 16486968510080722705 14251764 18 18411698795065060963 14528608 73 18341614840972406492 14573314 32 15985106288452778059 15048467 5 18260550038868036341 15183329 4 18272373075033931473 15348495 7 14779562209249658637 15788980 27 15574716889316578715 1601671 61 18202563951608309882 17844677 252 17023180470744052975 20157964 124 17457783384020195418 20281389 69 17894347766032237101 20511986 3 18260818332606024238 20645477 70 13614525151972815292 21033648 29 15719662230172453743 21033650 10 18124622815158411836 21150785 3 18410011061711729757 21267235 1 17918275377315919243 21344244 78 18116412784163097208 221357 26 14692573204293615010 2215653 11 16415480449901499237 22224240 67 16008749122130535011 2303208 19 15913048750407836527 23522609 53 18269576995353050297 23536379 177 17458059335927439379 23559900 14 17131825525350793681 23569914 2 16593038456505012741 23569943 247 16126991594092063767 300161 21 17894912940388333811 3004659 81 18202002148432755960 3411729 13 12325113624016703630 3472631 163 18340212989754432540 34797466 226 15769769178141679384 350125 39 18272649039831378137 3545911 37 17418089906630751107 397830 11 16009612285470632001 4073 2 17241053200929613099 4325135 7 18412263926017953980 4340502 62 17167865257214224379 46194498 28 14908183049824247608 474 4 17750241464549795092 5104073 3 17458624575230318498 542803 24 18335138687135107218 59755656 215 16988844960734988607 7495541 125 18260268581324389433 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 466.41 17.9 1.61 1.29 16.53 0.38 -0.02 4.8 1.58 -1.58 0.12 -1.32 0.02 -2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1006.414 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 262.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.11 10 0.12 11 0.62 12 -0.18 13 0.03 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.11 24 0.28 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.36 5 -0.53 6 -0.18 7 -0.43 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 7 8 9 11 rings 6 10 15 16 20 21 23 rings 6 13 14 17 18 19 22 rings 24 0 0 0 1 1 0 0 1 11