52612888 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 16 8 8 8 7 7 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 17 17 18 18 20 20 21 21 22 22 24 24 24 25 27 27 27 19 25 23 27 14 26 9 11 28 14 19 35 19 20 26 44 45 10 12 13 14 17 18 15 29 16 30 16 31 34 21 32 22 33 24 25 23 38 23 39 26 36 37 40 41 42 43 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 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 42 43 44 45 1.9637 -5.7396 1.7453 6.3748 -1.7257 1.0774 3.1914 7.61 -1.5252 -0.2389 -2.7418 -2.6352 -0.0625 0.9414 -2.4589 -1.1725 -3.0588 -3.4323 2.1212 3.9502 -4.0663 -4.4397 -4.7566 5.2095 3.4469 6.4349 -6.0127 -1.0125 -3.6496 0.934 -3.323 -2.5277 -3.1909 -1.0354 0.3525 5.1162 5.4045 -4.2615 -4.9706 3.8631 -6.8205 -6.3757 -5.1489 8.4966 7.6353 1.6568 3.0118 -2.065 0.3646 -0.6589 -0.5751 0.4081 1.3864 -2.0045 -2.5274 0.2703 -2.8127 -3.8585 -1.7089 -4.1439 -4.6667 1.2661 0.196 0.3827 1.5133 2.1876 1.1173 2.1131 1.7456 2.3093 1.0884 4.0044 -0.2996 -2.442 -4.2792 -4.775 1.3332 -0.5536 -5.7034 -0.3897 1.3633 2.8224 2.9348 1.0578 3.2132 4.6333 3.556 4.6579 1.0101 1.9859 1.5585 0.4805 -1.2701 0.8738 -0.66 0.4152 -0.3429 -0.7729 -0.2792 -0.1472 -0.3715 -0.0336 0.2305 -0.3956 0.3442 0.4761 -1.2955 0.8381 0.42 -0.0108 -1.0097 1.1239 0.2002 -0.7452 0.9967 -0.116 -0.5076 -1.288 -0.1517 0.3395 0.5302 -2.2417 1.5867 0.7695 1.1046 -1.7693 -0.8242 -1.7713 2.0702 1.4187 -0.1194 -1.4386 -0.6708 -0.454 -1.5915 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0322CF1800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.5786 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411989061433878761 10411042 1 17689438612883431855 105312 117 18410857680874310356 10937287 8 18410852132124664891 1100329 8 18267299842284080482 11796584 16 18412266169103744450 12107183 9 18261943056483443650 12293681 160 17917992737258834417 13965767 371 18040991783285564599 14713325 29 18266463293959725538 15183329 4 18261386802494331932 15230672 131 18335985290674468102 15439362 3 18267867185993644670 15890870 6 18410292467621609501 15927050 60 18412543189314113999 17844677 252 18048601705757796108 17980427 26 18195233426451665079 21033648 29 18263095344073026493 21133410 127 17825106995667274444 21279426 13 18201169784630387702 21756936 100 18413103987266516511 23559900 14 18200320910209901158 23845131 108 18335420115785341979 283562 15 18265325287257837935 350125 39 18339361971527690139 3610482 184 17677911191612166516 4058900 60 18267591212865064521 444735 79 18262535796540890499 474 4 18198053682645789121 508706 21 18269833288518895562 5252454 2 18335973212229165801 57124632 79 18192983821407971545 59755656 520 18408600383307313807 6009941 240 18343023316116661044 6327066 14 18335417937751645885 7226269 152 18131635599663875496 77188 2 17329150685653657423 7808743 9 18335985345437859093 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.96 14.62 5.74 1.12 18.3 5.55 -0.09 -19.49 1.08 -8.13 -0.25 0.06 -0.46 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1110.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.6 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 75 60 103 30 91 81 99 130 21 55 20 71 112 35 13 72 111 125 89 4 79 132 56 78 114 95 31 100 58 119 62 107 139 19 67 61 98 122 53 23 80 57 133 44 97 29 39 42 36 18 124 145 137 147 88 144 48 113 120 59 65 24 108 6 129 110 136 54 142 66 10 77 74 105 17 15 9 117 3 115 101 69 94 87 41 49 25 109 134 85 68 5 96 43 143 84 82 16 14 86 33 83 50 2 26 135 126 37 131 64 123 38 8 51 141 34 28 63 22 116 90 146 140 32 46 27 102 11 40 45 104 93 76 121 12 52 148 118 128 92 127 73 7 106 47 70 138 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.08 10 0.09 11 0.1 12 -0.15 13 -0.15 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.44 2 -0.36 20 0.05 21 -0.15 22 -0.15 23 0.08 24 0.24 25 -0.11 26 0.57 27 0.28 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.37 45 0.37 5 -0.6 6 -0.49 7 -0.57 8 -0.8 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 8 donor 5 1 7 19 20 25 rings 6 11 17 18 21 22 23 rings 6 9 10 12 13 15 16 rings 27 0 0 0 0 0 0 0 1 42