71541221 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 8 8 8 8 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 1 1 1 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 13 13 13 14 14 15 15 15 16 16 17 18 19 19 19 21 21 21 11 12 12 17 36 20 21 20 7 10 22 23 8 12 9 15 11 16 13 24 25 14 20 26 27 17 19 28 29 30 18 31 18 32 33 34 35 37 38 39 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 1.5277 -0.5153 5.8537 -6.2933 -4.6969 -1.6607 -0.2191 0.6223 1.9968 -2.6027 2.4021 0.2268 -4.0583 3.6829 0.2491 2.9343 4.5967 4.2222 4.0724 -5.0178 -7.323 -1.8747 -1.8759 -2.467 -2.3765 -4.3053 -4.2068 0.3795 0.8787 -0.7857 2.6927 4.9218 3.5113 5.1374 3.8628 6.3416 -7.3165 -7.1923 -8.2857 1.4918 2.1836 0.1606 -0.1694 0.4142 -0.3353 -0.169 -1.1838 -0.8811 -0.0128 0.4479 1.2525 -0.2178 0.8211 -2.6407 -1.8583 -0.1637 -1.5031 2.2623 0.0536 0.0475 0.3289 -1.3328 1.0193 -0.6594 0.459 -1.2528 -3.1486 -3.1358 -2.8251 -2.9175 -2.2881 2.7666 2.4114 2.7577 -0.6556 1.0899 -0.6304 -0.164 -0.4175 -1.1244 1.1039 0.1281 1.6884 -1.3054 -0.8971 -0.6055 -0.1561 -0.1538 -0.0784 -0.8268 -0.5718 0.3374 -0.7255 0.2136 0.6935 0.6328 0.4023 0.5643 1.0982 -2.1538 -1.6955 0.1912 0.7043 -1.3974 -0.9003 0.237 -1.4733 -1.0147 0.1825 0.9087 1.196 0.6041 -0.5521 1.3084 1.4307 1.9471 0.6252 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0443A1E500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.3135 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18343302565472007242 10688039 33 17967532346350993869 10693767 8 7925645383536381032 11578080 2 17414978426184237394 11724838 91 18201437017469255215 11796584 16 15574717993376141387 12236239 1 17917989495138475207 12596602 18 18201721782179807883 13140716 1 18192700362430618258 13540713 4 18048586033195195822 13540713 5 18049431841210324558 13668630 136 13190339050133198267 14251764 75 18052818332550455504 14252887 29 18186520990353418134 14341114 176 18410295787509249851 14341114 328 17703792518092086611 14790565 3 17395586438131592804 15048467 5 17489863856300889466 15238133 3 17203607116638137416 15475509 35 16806151191063942626 15475509 8 17916887758976414828 15475509 84 18129660777405577944 15527383 91 18408885144097588061 16945 1 18265871663116222982 1813 80 17022625247368232261 18222031 100 12685089276588749262 18785283 64 17605563351472969436 20739085 24 18336554845358890404 21267235 1 18335979767335683626 21521239 73 8214142945640444481 21637258 2 15140954075938442259 22182313 1 18192417598699884532 22224240 67 18342451560784138915 22956985 138 14420070152197231640 23184049 59 18410573989488824638 23845131 108 17328299148163205669 25147074 1 18268988876785039039 26918003 58 18186241736608003201 2748010 2 18050826846714646414 3472631 163 16343696677161269745 350125 39 18410851032750622540 351380 3 13334456463360770283 4340502 62 18343306972472806983 465052 167 17894916230164444946 5104073 3 18191853545003411888 960060 61 8430312441776991387 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 402.82 14.04 2.01 1.16 21.58 0.17 0.07 -1.5 8.08 -2.36 -0.34 0.75 -0.1 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 850.844 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 226.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 24 12 15 3 19 17 9 14 22 23 7 6 8 11 2 18 5 10 20 21 4 16 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.23 11 0.08 12 0.71 13 0.06 14 -0.14 15 0.14 16 -0.15 17 0.08 18 -0.15 19 0.14 2 -0.57 20 0.66 21 0.28 3 -0.53 31 0.15 32 0.15 36 0.45 4 -0.43 5 -0.57 6 0.14 7 -0.12 8 -0.17 9 0.03 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 5 1 2 acceptor 1 3 donor 1 5 acceptor 6 1 7 8 9 11 12 rings 6 9 11 14 16 17 18 rings 21 0 0 0 0 0 0 0 1 9