54734369 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 16 8 8 8 8 8 7 7 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 14 14 16 16 17 18 18 19 20 21 21 22 23 23 23 24 24 24 11 19 12 32 17 23 13 20 24 15 9 13 25 14 15 27 11 16 12 13 15 12 17 18 19 26 21 20 28 29 22 22 30 31 33 34 35 36 37 38 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 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 4.4333 1.4705 -1.9701 1.6019 -5.1474 -0.4616 3.5457 -0.7565 4.1804 1.4141 3.4435 2.0417 2.1803 -2.1631 -0.0399 5.5602 -2.7418 -2.9714 5.837 -4.3583 -4.1288 -4.9369 -1.5426 -4.49 4.1073 6.3134 -0.2382 -2.5348 6.7964 -4.5868 -6.0167 0.5205 -2.4044 -0.9725 -0.8965 -5.2705 -3.8579 -3.9453 1.6044 1.1975 2.5955 -2.553 -1.5398 -1.9719 -1.4334 0.2077 -0.4085 -0.7117 0.4204 0.2824 -1.6475 0.3729 -0.908 -0.0817 1.564 -0.6701 1.0022 -0.5223 1.712 0.669 3.5496 -2.7297 -2.0324 -0.6035 1.0077 -1.5907 1.4704 2.6367 0.79 1.0058 4.077 3.066 4.2777 -3.4301 -2.5466 -3.2126 1.2162 1.5229 -1.1131 -1.4971 0.6772 0.6048 -1.0167 -0.237 -0.3346 0.0119 0.4833 0.671 -0.8973 -0.2292 0.1646 -0.3675 -0.6676 0.2228 0.4374 0.2362 -0.654 -0.2021 -0.1434 1.111 -1.6138 -0.9438 -0.5944 0.5625 0.6063 -0.9946 -0.1939 1.5934 0.2776 0.6561 -0.6413 1.4266 1.9866 0.2924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03432E2100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 88.3011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.819 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338507664615938040 10319926 262 18262502716291293922 10366900 7 18270384028365883329 10498660 4 18188765033730999861 10591671 39 18335714874968980636 11370993 144 18059025969220971731 11595378 159 17749095669721213624 12236239 1 16298384673625735282 12403259 415 18273210937179994032 12596602 18 17023180561323689288 12730499 353 18273217499805833854 12788726 201 16229180419715716866 13402501 40 18412542132456116977 15961568 22 18187086191503622044 17138139 8 15866040346665482203 17349148 13 16008753497937500107 1768 85 17773027777229715408 20645477 70 17632302233747922126 21033648 29 18201424904870222664 21792961 116 18271537442566154974 22122407 14 16773809108183256577 221357 26 18059286565808248936 22440779 20 16893776701309843611 2297311 6 18408329890683356717 23402539 116 18187078472782018183 23557571 272 18334582342930954111 23559900 14 18263086513346167134 469060 322 18115040648943096201 5104073 3 18338798914078377962 5281201 14 18059014969582905924 59755656 215 18410854334846769366 621550 34 18343587334530644903 6442390 28 18408602574073385702 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 458.45 12.61 2.92 1.11 3.21 0.87 0.04 0.05 1.4 -2.59 -0.27 0.37 -0.15 2.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 990.4 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 253.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 9 5 27 17 24 19 22 7 15 12 3 23 26 13 25 4 6 18 21 16 2 10 8 20 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.08 10 0.03 11 -0.01 12 0.12 13 0.62 14 0.12 15 0.62 16 -0.15 17 0.08 18 -0.15 19 -0.11 2 -0.53 20 0.08 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.37 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.45 4 -0.57 5 -0.36 6 -0.57 7 -0.49 8 -0.55 9 0.06 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 10 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 11 16 19 rings 6 14 17 18 20 21 22 rings 6 7 9 10 11 12 13 rings 24 0 0 0 0 0 0 0 1 22