69625660 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 20 21 21 22 22 23 13 20 17 46 18 47 24 48 20 7 8 25 26 9 27 28 10 11 12 29 13 30 31 32 33 14 15 34 35 36 37 38 39 40 41 17 18 19 21 22 23 42 23 24 43 24 44 45 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 8 6 11 10 30 13 2 1 19 16 42 23 45 20 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 -1.2199 2.3098 3.59 6.8061 -1.153 -5.3402 -5.1852 -4.4184 -3.7923 -3.4814 -4.6303 -2.9729 -2.5599 -1.6044 -3.2921 2.9098 3.2429 3.8861 1.5267 -0.6382 4.5521 5.1954 0.7411 5.5284 -6.3788 -5.1688 -5.5193 -5.8696 -3.4361 -3.3732 -4.0013 -4.437 -5.6751 -2.722 -2.704 -1.4006 -0.8342 -1.5053 -4.29 -3.2231 -2.5741 1.1562 4.8139 5.9629 1.0849 2.7294 4.3941 6.8575 -2.3967 2.2165 -2.4137 0.9215 -1.1221 -0.0625 1.3949 -1.0261 1.9209 -1.7864 -1.1262 2.4897 -2.78 2.9666 2.696 -0.1092 1.227 -1.0991 -0.4746 -1.5626 1.5735 -0.7528 -1.278 0.5835 -0.3797 -0.1205 1.4911 2.0136 1.8381 -1.6891 -0.4021 -2.1241 -0.9098 -3.755 -2.935 2.795 2.4402 4.0407 2.3613 3.7599 2.15 -0.0117 2.6146 -1.5177 -1.7313 3.0731 -2.9463 1.8857 -0.5501 0.1623 0.3801 -0.7119 1.3757 -1.0218 -0.5682 -0.304 -0.7785 -0.9035 1.185 0.1261 -0.2709 -0.2818 1.5794 0.2812 0.0596 0.169 0.6346 0.3602 -0.2745 -0.1649 -0.0965 -0.3865 -0.8646 -2.1049 0.4678 -1.1622 -1.805 -1.9831 1.7112 1.5855 1.4364 -0.7436 0.8011 -1.344 0.2917 -0.094 1.8669 1.8303 2.2007 1.5462 -0.4477 -0.2545 -1.0204 -0.0275 0.2555 -0.8291 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0426673C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.7942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10429389 16 17915478111674957966 10454371 7 18341341075847562756 10670039 82 18410287029828197477 10730089 173 18410011048177981365 11578080 2 17416383558889179224 12107183 9 17977097960121066946 12596602 18 17240480329501361635 14251757 5 18341893043094561787 14251764 38 18269558247535134605 14840074 17 18113904810730038629 14931854 50 18339910555416536293 15003188 33 18342177709448342054 15183329 4 18413106165163341950 15575132 122 18115580449355133877 15876981 60 18265613376272643199 17492 54 18262779802170104253 17844677 252 18335144223343079790 19958102 18 18059583459812348942 20101258 96 17905047298556350523 20775438 99 16545751919766011111 21236236 1 18411703175040419136 21623110 236 18409453570598951145 221357 26 18343015622801455661 23559900 14 18269827760917760496 445580 37 18335431188031345596 469060 322 16515683351578248127 59567204 34 18410293648858642916 59755656 520 17095238133391038946 6299153 45 18189044310116842074 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 464.56 14.56 3.47 1.04 11.12 0.86 0.23 2.89 -2.81 -2.97 0.15 -1.04 0.13 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 946.633 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 269.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 57 18 81 79 70 90 119 49 68 124 3 55 130 19 13 66 87 132 63 20 91 120 28 78 86 21 38 71 59 54 125 58 109 106 7 35 105 136 76 73 74 26 23 37 107 121 101 41 42 139 60 102 129 44 32 64 113 56 53 47 135 98 50 51 80 17 14 43 52 83 6 88 128 30 25 123 72 67 34 127 27 110 85 118 122 8 95 62 134 131 33 82 94 36 84 2 16 22 115 10 31 117 61 12 48 5 92 133 89 40 9 46 111 65 103 4 69 137 100 99 15 45 116 29 114 93 108 39 138 75 24 104 97 126 11 112 77 96 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.43 10 -0.29 11 0.14 12 -0.28 13 0.42 14 0.14 15 0.14 16 0.03 17 0.08 18 0.08 19 -0.18 2 -0.53 20 0.71 21 -0.15 22 -0.15 23 -0.14 24 0.08 29 0.15 3 -0.53 30 0.15 4 -0.53 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 5 -0.57 6 0.14 7 0.14 8 -0.28 9 -0.29 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 8 1 11 hydrophobe 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 3 12 14 15 hydrophobe 4 6 7 8 9 hydrophobe 6 16 17 18 21 22 24 rings 24 0 0 0 2 2 0 0 1 20