70868394 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 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 9 17 19 35 19 6 7 8 9 10 11 12 13 10 20 11 21 22 23 24 25 15 26 16 27 15 16 19 28 29 18 30 31 32 33 34 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 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 5.1147 -5.9761 -6.0904 0.2357 3.0057 -1.2008 0.8967 0.9598 4.4863 2.2817 2.3447 -1.936 -1.8507 -3.9707 -3.3209 -3.2356 6.5306 7.1399 -5.4144 0.372 0.4927 4.7854 4.8129 2.7831 2.9002 -1.4771 -1.317 -3.8557 -3.7228 6.8535 6.8619 8.2322 6.8095 6.8176 -6.9497 -0.0311 1.1613 -1.072 0.0177 0.0607 -0.0044 -1.1058 1.1628 0.0836 -1.0844 1.1843 1.1747 -1.2049 -0.0472 1.1533 -1.2263 -0.014 -0.1387 -0.0696 -2.0085 2.05 1.0223 -0.739 -1.9652 2.079 2.1266 -2.1417 2.0926 -2.1704 0.9257 -0.8503 -0.1289 0.6837 -1.0681 1.1351 -0.447 -0.1977 -0.6049 0.3199 0.6485 0.1499 0.8164 -0.0121 0.8238 0.9807 0.1521 0.2723 -0.1371 -0.1788 0.108 -0.3014 -0.3312 -1.7114 -0.3499 1.1169 -0.4308 1.3071 1.4721 1.3729 -0.1166 0.5249 -0.2722 0.2185 -0.5312 0.1308 0.2946 -1.659 -2.3545 -2.1926 -0.3149 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04395DAA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 58.2279 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18113052740161715721 106641 1 10375861966912285902 10968037 39 18333449846276085127 11315181 36 17775288282746488720 11524674 6 15697997452969202079 12236239 1 18261106361708025275 12390115 104 18128822945693246233 12670543 26 18410578358203729038 13288520 33 18131914866794897161 13533116 47 15719659984427096344 13668630 136 16415483748837394062 13685833 64 16415483748911168742 14123256 10 18187085057678786006 15048467 5 16153429459035354830 15183329 4 18342183237493011358 17834072 8 18343022194581317108 18681886 176 18343013432568627560 200 152 18413099572599246929 20612939 158 17968101966641709892 21150785 3 17531249486644296382 21267235 1 18411984697910473675 21641784 216 17240771619053656028 220451 1 18187361021827646147 22224240 67 11241972603006285528 2297311 6 18131635577518904793 23035841 295 18342738507554232090 23402539 116 18059564802875107509 23402655 69 18261384516859768737 23536379 177 16558752308501247512 23557571 272 17846501404609962520 23559900 14 18130498747115551016 26918003 58 12319732596597311533 29717793 49 18131355219929977980 3004659 81 18410291432671101936 33382 64 16558758875891579534 335352 9 18411978062428900061 34797466 226 17775285002219824832 3545911 37 18410571790702848323 4463277 17 18335419075717317536 465052 167 14908181967428879748 5104073 3 18336539525563766185 542803 24 17313099748237613609 59755656 215 18202566159548989822 59755656 520 17167858681767234203 6438161 24 18271806762780877430 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.4 16.09 1.3 0.97 9.46 0.02 -0.16 -0.21 -6.67 -0.96 0.08 1.4 -0.13 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 797.245 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 208.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 4 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.56 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 0.28 19 0.63 2 -0.65 20 0.15 21 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 35 0.5 5 -0.14 7 -0.15 8 -0.15 9 0.42 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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 19 anion 6 4 5 7 8 10 11 rings 6 6 12 13 14 15 16 rings 19 0 0 0 0 0 0 0 1 1