73265251 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 26 72 27 73 4 5 8 11 6 9 30 7 10 31 7 32 33 34 35 12 36 37 14 15 38 13 16 39 40 41 13 42 43 44 45 17 46 47 48 49 50 19 51 18 52 53 20 54 55 21 56 24 25 57 22 23 26 58 59 27 29 60 61 62 63 64 65 28 66 28 67 68 69 70 71 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 8 5 11 2 1 4 3 6 9 30 1 1 5 3 10 7 31 2 1 9 4 14 15 38 1 1 26 1 28 22 66 2 1 27 2 28 23 67 2 1 10 5 13 16 19 51 3 1 19 16 56 21 22 23 3 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 6.0801 7.074 -1.4411 -2.4682 -0.109 -1.8615 -0.3468 -1.5369 -3.8984 1.1023 -1.6014 -0.2946 0.9786 -4.5159 -4.7722 2.2181 -6.0479 -6.6648 3.3748 -8.203 4.4912 4.6375 5.6613 -8.7255 -8.7909 5.9439 6.9896 7.1462 5.5804 -2.4806 0.0167 -2.1065 -2.2209 0.0239 0.1711 -1.6723 -2.4146 -3.9279 -1.8121 -0.6743 -2.3733 -0.2153 -0.4043 0.9427 1.7962 -4.1791 -4.1974 -4.8942 -5.7589 -4.3433 2.1995 -6.4266 -6.4057 -6.3097 -6.2704 3.3829 -8.5451 3.8395 4.6194 -8.43 -9.8184 -8.3283 -8.387 -9.88 -8.5907 5.9043 7.8227 8.0566 7.2679 6.4688 4.6327 6.9138 7.9346 -0.1367 0.7023 0.4419 1.3867 1.0681 2.7871 2.5861 0.4549 1.3076 0.6038 -0.9976 -0.125 0.591 -0.0979 2.3371 0.1859 -0.0899 -1.4767 -0.3026 -1.5498 -0.7207 -0.6703 -1.2154 -2.9759 -0.6461 0.0003 -0.6395 -0.6478 -2.1608 1.169 0.8116 3.4297 3.2895 3.0311 3.0943 1.48 -0.1061 1.5708 -1.0213 -1.5651 -1.5668 -1.1972 -0.0316 1.6303 0.1323 -0.5503 -0.7395 2.089 2.4397 3.3428 0.2073 0.328 0.5379 -1.8693 -2.1553 -0.341 -1.1823 -0.1676 -1.7014 -3.39 -3.0029 -3.6307 -0.8929 -0.7573 0.4104 1.0723 -1.1945 -0.1103 -1.6775 -2.5245 -2.6003 0.2931 1.0598 3.2903 -0.8224 -0.2956 0.3813 0.1935 0.2234 0.1247 -1.8446 -0.1367 -0.5802 0.2252 -2.5255 -2.0814 0.0242 0.5897 0.0373 0.0404 0.2661 -0.6692 0.2252 -0.052 1.4483 -0.7743 0.4004 1.313 1.8794 -0.3399 1.1841 -1.7246 1.4606 1.2565 1.0761 -0.6825 -0.8054 0.9462 -2.2115 -2.185 -1.2016 1.2999 0.0808 -0.2946 -2.3089 -3.6126 -2.4327 -2.634 0.9641 -0.8021 1.6499 0.1263 0.5396 1.1183 -0.8998 0.86 1.2282 -0.5017 -1.7498 -0.7504 1.9949 1.8307 1.3703 0.3372 -0.3822 2.3007 1.3593 1.1109 1.6508 -0.7873 1.4775 1.5456 -2.2307 -2.0195 3.5468 -0.5446 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 045DF06300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.2699 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.915 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16487258768539937763 106641 1 17846216678421694666 11135609 99 18263085569112946143 11456790 92 15769776810599809930 12035758 1 17561081432329941669 12082328 90 15285357311229916339 12166972 35 17822296816630671109 12236239 1 17967535627964093580 13540713 4 13408232671520084461 13673619 4 18113335332536759357 14068700 675 17967533467390147141 14849402 71 15266767931988689547 15183329 4 16950005820195083671 15188451 53 18187363238125462681 15198563 99 12829758584039686063 15301273 46 17846781780623262169 15706992 2 13614244836305270563 18335252 98 18272655636721634326 20105231 36 17561091285212026190 21033648 29 16915639412286472016 21130935 74 18200600172544724142 21150785 3 16950567696496267583 21267235 1 18411706491361618781 21637258 2 17749103392220208797 21792934 111 18131349709656047777 23081809 10 16588591902864705740 23522609 53 16734978639277898348 23559900 14 18411698777469025496 23569943 247 17760373193522632594 23576562 1 11819576882337438499 2747138 104 18201721743208538977 2838139 119 11887668446916453235 3092352 35 18260547807163063082 3178227 256 17060622200281535843 3383291 50 18409449215602671603 3633792 109 17312824892264676341 397830 11 18130781278480084585 474113 269 12108047974389921544 5104073 3 17702949102131213690 5219985 9 17894349990909796349 5718773 13 18338801217246562175 5758199 1 14045744820530583135 59682541 35 17561084726670376679 59682541 52 15357700803237924398 59755656 520 14476953480559929868 9953998 17 16917349256210485991 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 585.07 25.13 2.34 1.9 17.87 0.39 -0.2 -18.66 -10.67 4.18 -0.06 -3.41 -0.24 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1198.39 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 339 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 40 32 25 5 26 14 36 41 39 31 18 13 34 19 27 30 12 38 42 16 24 11 33 22 35 6 23 17 2 9 37 29 8 20 3 10 7 28 21 4 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings 29 6 6 0 2 0 2 0 1 1