9824 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 17 16 8 8 8 7 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 2 2 2 2 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 23 23 23 14 3 4 6 11 10 7 27 8 10 24 9 25 26 12 13 14 15 16 20 28 21 29 30 31 18 32 19 33 18 19 23 34 35 22 36 22 37 38 39 40 41 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 7 6 8 10 24 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 5.7155 0.7503 0.7731 1.419 3.9627 1.2935 1.8701 1.6396 0.241 3.3491 -0.9396 -0.0243 -0.7544 4.0022 -1.2645 -1.9063 -3.5853 -2.5978 -3.2396 -1.3171 -2.0473 -2.3287 -5.011 1.4187 2.3535 1.8531 1.566 0.7559 -0.5466 3.9261 3.5139 -0.5109 -1.6551 -2.8546 -4 -1.5367 -2.8355 -3.3357 -5.4958 -5.5608 -5.0894 0.135 2.1428 3.1569 2.3777 0.4513 0.6665 -0.361 -1.7491 -2.2605 -0.0195 1.7791 -2.9968 -1.9848 -0.3066 1.2768 2.0032 1.2088 0.9892 1.7158 -3.4695 -2.4574 -3.1998 0.9019 -0.2852 -2.4638 -1.7543 0.6209 -3.2092 -1.4075 -1.3731 0.2815 1.0923 2.3901 0.5939 1.8909 -4.0463 -2.2457 -3.5663 1.778 0.6145 0.0649 1.2819 -0.3717 -1.4085 0.8936 -0.9743 -1.0138 -0.1164 -0.7144 -0.4712 -0.0161 -0.002 0.673 -1.3959 1.3187 1.2463 -0.9668 0.5784 1.5386 -0.6743 0.8982 -1.1706 -0.0235 0.8909 0.8787 -0.2829 -1.7921 -2.0035 1.3982 -2.292 1.5432 2.0995 2.0055 -1.9496 2.5178 -1.4309 1.7918 -1.8873 0.1525 1.333 -0.0118 1.5931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000266000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.9255 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.465 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17765169645093127429 10493431 412 18271807887138636081 1100329 8 18411981398938065336 11578080 2 17130982234487330250 12422481 6 18126030332271966771 12633257 1 18199730523783035192 13052359 8 18408035221482898498 13140716 1 18340766064997875696 13583140 156 16950553347047545852 14178342 30 18051707550606442657 14787075 74 17703496744921795665 14866123 147 18336251354855087362 15338160 23 18127110087313905704 16728300 4 17242996974136397794 17138139 8 17842806002717651173 17492 54 18409720738986332151 19591789 44 17617380580879879974 20261772 1 18336265665563888528 20905425 154 17614005092744995867 21041028 32 17978227493280149486 21197605 99 18196953256565227315 21236236 1 18270392906342586242 23419403 2 16915079957782126579 23558518 356 18120373417370061233 23559900 14 18130515167613877860 3052486 1 18336562602191094198 35225 105 17407901831392089090 427121 178 18130511812273969042 4340502 62 18130796620820580201 469060 322 18113609097672595087 5104073 3 18196065912142341000 6438718 38 18130226055146604551 7471813 234 17839726407370428446 81228 2 18339355366247439598 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 456.46 7.7 4.29 1.46 6.11 2.85 -0.08 -2.8 -3.29 -2.57 0.5 0.03 -0.16 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 935.038 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 150 36 88 135 2 44 143 111 134 39 117 132 123 91 133 10 54 149 83 3 12 90 15 8 73 102 130 128 153 152 141 114 29 56 70 63 89 62 144 9 68 142 126 99 127 115 72 66 92 48 94 87 137 19 147 59 121 85 16 81 27 95 71 40 139 98 104 25 136 60 65 55 14 119 67 79 113 108 6 47 50 93 52 46 64 100 34 4 45 26 145 124 103 109 140 32 118 22 61 42 97 122 18 24 148 57 7 105 96 20 23 101 76 112 41 125 107 138 21 116 75 110 106 58 17 120 80 74 69 5 28 86 82 38 49 13 35 151 51 84 31 129 37 33 30 146 11 77 131 78 43 53 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.29 10 0.45 11 -0.01 12 -0.15 13 -0.15 14 0.35 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 0.14 27 0.42 28 0.15 29 0.15 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 5 -0.57 6 -0.91 7 0.42 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 11 15 16 17 18 19 rings 6 9 12 13 20 21 22 rings 23 1 0 1 0 0 0 0 1 3