54682906 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 16 8 8 8 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 16 16 17 18 18 19 22 22 23 21 22 15 33 14 20 8 9 14 20 21 34 21 23 12 13 10 24 25 11 26 27 12 28 29 16 15 18 17 17 19 30 20 19 31 32 23 35 36 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 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 34 35 36 -4.6587 -0.5064 0.0902 -2.0537 1.9454 -2.5361 -4.782 2.4872 2.8299 4.2649 4.7995 3.8618 1.6393 0.5906 0.2115 4.3686 -0.2946 2.1779 3.5302 -1.7273 -3.9514 -6.2104 -6.0766 2.7763 2.445 4.3027 4.8904 4.9105 5.7906 5.4217 1.5548 3.9279 -1.4267 -2.1054 -7.1157 -6.8989 1.1254 2.0582 -2.5867 -1.3356 -1.2042 0.137 -0.5381 0.1101 -2.3023 -2.1074 -0.7916 0.3375 1.1829 -1.4666 0.9305 1.6419 -0.3136 2.4804 2.708 -0.5698 0.133 0.6253 -0.2543 -2.378 -3.2456 -2.1034 -2.9379 -0.8451 -0.6068 1.8314 3.3401 3.7177 1.8035 0.7306 0.9865 -0.7219 -1.4829 0.8381 -0.0951 1.5504 -0.1609 -0.223 0.4921 -0.0783 -0.561 -0.1018 -0.6426 -0.3066 0.2347 0.0288 0.497 -0.257 0.4021 0.2927 0.0441 0.651 -0.2745 -0.9505 0.1033 -1.6544 -0.157 0.9952 -0.447 -1.7323 -0.2119 -0.4486 0.5284 0.0874 1.0164 -0.9282 -1.4168 0.6278 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342651A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.9661 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.67 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18051696547459555222 10693767 8 17988368057717523286 10967382 1 18341059618187266784 11471102 20 18412547626109438128 11595378 159 15141229997849448309 12011746 2 18411428302182647878 12236239 1 17346883347282289043 12403259 415 18113054926848389797 12730499 353 18334861632133502963 12788726 201 17131844140250679537 12838862 33 18341319081694299992 13140716 1 18125443257692393506 13402501 40 18260545628058364965 13533116 47 18202846560583299264 13944108 23 17036957145931529517 14573314 32 18187364320446899477 14863182 85 16200153153880972262 15081414 286 18335707165060286885 15183329 4 18341332202355029173 15196674 1 18339926029587617063 15475509 35 13614252434186905116 15961568 22 17313386780818351013 16945 1 18341624745667910738 17349148 13 17060625494669066975 17844677 252 18411142398994661941 18222031 100 18130229247024716838 200 152 17989488493924193929 20028762 73 18060136492670836446 20554085 129 17630594829919382592 20612939 158 18413108355559551109 20645477 70 18343589538043812670 21033648 29 17748542641522216653 21120745 212 16310741788231487235 21267235 1 18270690774977695022 21279426 13 18264486196154335269 21285901 2 18187645760874046036 21521239 73 18272359906743271735 21792961 116 18115042805528439710 221357 26 18410848829416588557 22289505 5 18409726236048845476 2334 1 17693946593708610466 23557571 272 17458345221840935653 23559900 14 18411138060903353384 2748010 2 17909280409769308754 29717793 49 17704076161795361661 3004659 81 18261392222263095858 335352 9 18411703205954321766 34934 24 18270960275738207840 4072396 5 18338503206323586712 4073 2 18114749334444080651 42630746 31 18343017805035102184 484989 97 18336839674752921418 495365 180 18200867491509382296 5104073 3 18333734624288440611 5281201 14 18335420145301409125 5283173 99 18189050915444291941 59682541 52 18271228444985364013 59755656 215 18409168814182531756 633830 44 18261379041214173479 7164475 11 17844819091885102008 7471813 234 17632291246588608696 8272917 22 18342742918147931222 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 444.63 12.53 2.63 0.96 16.83 0.24 0.04 1.07 3.51 -3.57 -0.05 0.81 0.03 1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 974.232 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 241.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 7 10 12 9 3 2 11 4 14 8 6 5 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.08 11 0.14 12 -0.14 13 0.03 14 0.62 15 0.05 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.53 20 0.62 21 0.44 22 -0.11 23 0.08 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.45 34 0.37 35 0.15 36 0.15 4 -0.57 5 -0.48 6 -0.49 7 -0.57 8 0.12 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 7 21 22 23 rings 6 5 8 13 14 15 17 rings 6 5 8 9 10 11 12 rings 6 8 12 13 16 18 19 rings 23 0 0 0 0 0 0 0 1 11