70678703 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 8 8 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 11 11 12 13 13 14 15 16 16 17 18 18 19 19 20 20 22 22 23 23 23 24 24 26 26 27 27 28 28 28 28 29 30 30 30 31 31 31 32 32 32 8 14 10 15 12 17 48 21 32 25 55 8 9 33 34 16 35 10 12 11 14 20 13 15 17 22 19 23 27 18 21 26 21 36 24 37 25 38 39 40 41 25 42 29 43 44 45 29 30 31 46 47 49 50 51 52 53 54 56 57 58 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 7 16 35 3 1 26 18 43 29 47 28 2 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 4.125 0.4354 -0.298 -2.8214 -4.1755 6.2842 2.3841 3.8344 1.3398 1.5034 2.8086 -0.0606 -1.1576 3.9979 -0.8478 4.7514 -2.4901 -3.5103 -1.8677 2.8582 -3.1994 5.1518 4.6549 4.0161 5.1607 -4.9069 5.6096 -7.2852 -5.853 -8.2268 -7.6344 -4.5809 2.2237 2.1767 3.9998 -1.6242 1.9867 6.0474 3.7262 4.7089 5.4788 4.0079 -5.1672 6.2686 5.6738 -7.4227 -5.5891 -2.0289 -9.267 -7.9932 -8.1539 -8.6652 -6.9757 -7.5378 6.9803 -5.3958 -3.7505 -4.9434 0.8051 -1.2619 2.7088 2.2708 -2.3076 -3.3866 2.0642 1.6104 0.9722 -0.3662 -1.0882 1.5088 0.538 -0.5227 -0.8073 2.7938 0.951 -0.0006 -1.7598 -2.4589 -1.3553 -1.2931 3.6666 -3.2245 -2.6433 0.415 3.0585 0.6607 0.2042 -0.5429 1.6434 -2.8526 2.6525 2.7213 1.0581 -2.8156 -2.9694 -0.8216 4.2447 3.078 4.3886 -4.2774 0.9591 3.9195 2.4223 1.1755 -0.3217 2.8248 -0.2234 -1.2423 -1.0894 1.9985 2.5186 1.1807 -2.8188 -3.5587 -3.3907 -2.0676 0.8421 -0.0303 -0.3286 -0.4387 -0.1599 0.5918 -0.2207 -0.303 -0.1789 -0.0752 0.0381 -0.2555 -0.2361 0.5275 -0.1231 -0.2648 -0.3258 -0.3009 -0.0972 -0.2981 -0.1865 0.7344 0.9513 -0.1212 0.4067 -0.3935 -1.2612 0.4096 0.5456 0.4383 1.5269 -1.4133 0.6922 -1.0762 -1.2415 -0.0069 -0.7046 1.1331 0.9535 1.8724 0.9898 -0.39 -1.2987 -1.2238 -2.1376 -0.5498 1.4612 -0.4946 0.3138 -0.3723 1.3855 1.4214 1.4991 2.5157 0.9648 -1.2315 -1.8812 -2.0844 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043678AF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 111.8395 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.865 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260269698596407977 10050765 1 18339363071466501231 10165383 225 18335424634260171404 10411042 1 18121499056265691090 10554248 39 18341885273862305269 10595046 47 18270113660201156063 10906281 52 18042976552023728276 1100329 8 18123469367706184416 11135926 11 18337101380200657108 11963148 33 17975967988596491226 12107183 9 18269838631790800803 12236239 1 18273216387888988457 12788726 201 17489602138316607625 13073987 5 18339081613817235851 13140716 1 18410296878193423354 13533116 47 18411699885174728248 14114211 68 18189633781725833900 14347424 109 18411982446909949361 14790565 3 17760089914501050916 15081414 286 18260265278157669509 15196674 1 18409726304683711631 15250474 111 18270668891592191374 15276724 80 18408882932606487445 15361156 5 18259994785670582863 15475509 35 16733533932664539562 1577012 14 18273219708062504801 15840311 113 18260552212960459565 16110190 28 18413388735678472967 16112460 7 18412271618584190201 17492 89 18409724067486259406 21049683 271 18261680269193995084 21130935 74 18409733976281572059 21267235 1 18336549300461191274 21781055 127 16916243073506832947 21792934 111 18339071593600538297 21859007 373 17532916243636265949 23081809 10 18130782387240640069 23522609 53 18129681771812433801 23559900 14 18339629041674011770 255183 451 18056488253593232414 335352 9 18265609879646628005 3411729 13 18334857273147710280 350125 39 18410856529580299764 397830 11 17822587113448699515 4073 2 18115592689505479667 4093350 32 17632866325729997516 4144715 1 18262247715651595459 5104073 3 18336543914883244291 5385378 56 18410291454293865432 6086070 43 17274822519255300473 67856867 119 18411411839414824358 70251023 43 18189616051820520680 9709674 26 18334575767558044266 9962374 69 18409438181425226546 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 623.33 18.85 4.18 0.94 25.82 0.17 0.02 -0.85 4.44 -7.6 -0.21 0.28 -0.17 -2.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1363.635 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 336.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 4 11 13 5 9 10 6 7 3 8 2 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.36 10 0.05 11 0.03 12 0.47 13 0.09 14 0.08 15 0.08 16 -0.28 17 0.08 18 0.03 19 -0.15 2 -0.16 20 -0.15 21 0.08 22 -0.15 23 0.14 24 -0.15 25 0.08 26 -0.18 27 -0.3 28 0.14 29 -0.29 3 -0.57 32 0.28 36 0.15 37 0.15 38 0.15 4 -0.53 42 0.15 43 0.15 44 0.15 45 0.15 47 0.15 48 0.45 5 -0.36 55 0.45 6 -0.53 7 0.14 8 0.42 9 -0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 3 28 30 31 hydrophobe 6 11 14 20 22 24 25 rings 6 13 15 17 18 19 21 rings 6 2 9 10 12 13 15 rings 7 1 7 8 9 10 11 14 rings 32 1 0 1 1 1 0 0 1 29