69844782 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 40 41 8 8 8 8 8 7 7 7 6 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 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 12 39 15 16 26 41 26 10 15 29 13 16 30 23 26 40 10 12 17 18 12 15 16 14 27 28 19 20 21 31 22 32 24 33 25 34 22 35 36 24 25 37 38 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 40 41 0.9452 3.5333 0.6568 -7.1608 -5.8274 4.6022 0.1566 -5.5252 3.3379 4.5696 2.1484 2.0981 -1.0965 -2.2655 3.4752 0.9159 3.3379 5.774 -2.7285 -2.8888 4.539 5.7554 -4.4382 -3.8148 -3.9753 -6.1244 -1.2043 -1.0494 5.5102 0.4773 2.4084 6.7274 -2.2494 -2.5373 4.5227 6.6873 -4.1188 -4.4513 0.1787 -5.9323 -7.6011 1.1035 -2.9209 -2.5271 2.1816 2.3636 -0.9039 -1.637 0.6435 1.1521 0.4937 -0.9944 0.3515 -2.3234 -1.5399 -1.6943 -1.8049 2.5523 1.2049 -0.4266 -1.9251 3.2672 2.5942 -0.0842 0.3013 -1.1974 1.7698 -2.4822 -3.3141 -1.3566 -1.0084 3.1129 0.6868 -0.1176 -2.7892 4.351 3.1517 1.1515 -1.5087 0.5076 0.3074 2.9772 0.0388 -0.3009 -1.1049 -1.0007 0.8089 -0.2022 0.9913 -0.769 -0.0303 -0.1104 -0.1337 -0.0447 1.2109 0.6876 -0.2194 -0.149 0.0606 -0.1008 1.389 -0.4993 0.0708 -0.0099 -0.2832 0.9037 -0.9847 -0.2184 2.29 0.7439 -0.2592 1.7226 0.1252 -0.1634 2.3145 -1.0568 0.1417 -0.0019 1.4989 -1.9111 0.0033 -1.6386 -0.6327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429BF2E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.7118 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.848 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906734696860262014 10595046 47 18341607174646148759 12403259 415 18261686934107915267 12633257 1 15574718032099691271 12788726 201 17203052872747254505 13103583 49 11675146035123010255 13402501 40 18334574655098334501 13690498 29 17273122726008907495 13878862 14 18336529543685301396 14790565 3 17759249883586336876 14848178 96 18339927120767565592 14950920 106 12468636127805474567 15064981 113 17131841906482888620 15183329 4 18271805692700647505 15840311 113 18265620888761449221 16989378 47 16413824547421315822 17780758 139 11458687435730824103 17980427 26 18188190066459616730 18608769 82 18265618874252833123 20157964 124 18412827979704240483 20511986 3 18130777984445714754 20715895 44 18410855451912832384 21033648 29 17676494955546527259 21033650 10 14835861542751709779 21279426 13 18341344370208076708 21298829 104 18342176656764707817 21304253 335 18333455360676496670 21421861 104 17531791495144311106 22122407 14 18119538639743955441 22393880 68 17774718791568392239 23559900 14 18411986849811090546 270888 7 18335417967900559261 2748736 6 18409158943862654929 2838139 119 18339076098414115390 3472631 163 18411697656693213831 4098825 35 18412263961042460483 5104073 3 17967530190060964835 60123966 16 18272377430083252102 633830 44 18335695048714789139 7970288 3 9727342537912439693 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 490.78 16.2 3.6 0.99 11.46 0.69 -0.13 15.13 2.39 -1.33 0.14 1.08 -0.25 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1071.684 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 263.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 23 8 39 32 11 38 5 22 34 29 17 3 7 14 26 19 2 9 13 10 33 6 30 25 15 31 28 37 4 21 20 16 36 35 12 18 27 24 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.53 10 0.12 11 0.03 12 0.05 13 0.44 14 -0.14 15 0.62 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.78 29 0.37 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.65 40 0.37 41 0.5 5 -0.57 6 -0.55 7 -0.73 8 -0.55 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 3 4 5 26 anion 6 14 19 20 23 24 25 rings 6 6 9 10 11 12 15 rings 6 9 10 17 18 21 22 rings 26 0 0 0 0 0 0 0 1 72