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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 3.2769 -7.725 2.9375 3.701 -3.2599 -2.1025 1.1913 5.3358 2.0051 -1.7107 -1.4335 -3.9046 0.5004 2.0292 0.6247 -0.2608 0.0027 -1.2197 -2.1896 0.5399 -0.3805 -2.365 -2.5507 1.691 4.5432 -0.189 1.8931 0.9681 4.4382 5.6475 -4.8806 5.4377 6.6471 6.5422 -6.2001 -4.5221 0.2069 -7.1608 -5.4828 -6.8022 4.1807 2.3763 2.6702 0.636 -0.0636 0.0199 -0.0291 -3.1431 -2.2542 -2.8066 -1.4172 2.4238 -0.9506 2.7855 -4.248 -3.3623 3.5581 5.7532 7.5068 7.3238 -6.4927 -3.5105 0.5463 -0.7582 0.1237 -8.1882 -5.2038 4.2644 3.2618 4.1453 1.1028 3.4909 2.1644 -0.1955 -2.2951 2.6133 -6.8284 4.7243 0.898 0.3914 -3.3018 1.1528 -0.2118 0.0049 0.4007 0.6443 -1.6797 -1.9575 -0.9954 -2.8713 -3.8831 -1.2158 1.4792 -3.2201 1.7137 -5.2195 -4.5531 -5.5371 2.9934 0.9162 1.75 3.4756 1.3987 2.6783 1.2988 2.7892 -7.7904 1.8866 3.377 2.9256 5.486 0.5383 -0.8678 -0.3108 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10256941 240 18338524169431262988 10290309 65 18269014122892727480 10319688 77 17185878835506395138 10653451 467 18116992174977046358 10673678 19 18411133606742659883 10675989 125 18269280066661268136 11720765 8 17834671596151176951 13692114 37 18334853952500057909 14394314 77 17259910040606720874 14415360 78 18058458775676761337 15082195 135 18194967327484149499 15264996 151 16824451806284141586 15950262 2 15434879944135124782 16114785 44 18197772421837181999 19304144 158 18187358810626870597 19319366 153 18272363136036172629 20775438 99 18263637373906004127 21304303 282 18269262637768754158 21859007 373 18333733545904086492 376196 1 18333170557021010339 4015057 19 17760109327536912259 4017518 198 18411145702093837278 4366758 6 18341323427747380120 45266715 3 18271529702238834284 508180 173 17105385264743664321 6004065 56 18050003290588149878 6371380 46 18341062835381477190 6695519 79 18197521656304139923 9981440 41 18336554892735198251 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 785.2 15.41 10.18 2.19 9.55 20.14 0.56 -31.94 -4.21 -4.08 -3.39 1.71 -0.17 5.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1709.672 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 434.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 93 58 54 57 33 48 98 4 78 51 63 38 24 68 94 113 61 74 90 55 95 62 34 14 32 1 53 44 43 11 67 26 47 86 72 15 60 52 42 84 107 99 71 49 85 10 103 27 29 50 88 109 83 37 105 40 102 92 8 18 5 59 19 20 35 64 73 100 30 101 89 28 36 39 76 21 106 87 31 112 16 69 79 23 77 110 81 80 96 97 75 12 56 66 82 7 65 91 108 104 46 17 25 3 22 41 70 111 13 9 45 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 54 1 1.45 10 -0.66 11 0.03 12 -0.55 13 0.16 14 0.31 15 0.31 16 0.3 17 -0.16 18 -0.33 19 0.48 2 -0.19 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.01 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 0.12 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 -0.15 39 -0.15 4 -0.65 40 0.19 41 0.28 49 0.27 5 -0.68 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.36 8 -0.36 9 -0.75 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 11 cation 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 9 13 14 15 rings 5 11 17 18 20 21 rings 6 10 13 16 17 18 19 rings 6 20 21 24 26 27 28 rings 6 25 29 30 32 33 34 rings 6 31 35 36 38 39 40 rings 41 1 1 0 0 0 0 0 1 2