66653360 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 8 8 8 8 8 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 4 5 6 6 6 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 23 23 23 6 7 9 10 9 22 23 22 8 9 24 12 14 25 26 27 11 28 29 16 17 13 30 15 22 18 31 18 32 19 33 20 34 35 21 36 21 37 38 39 40 41 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 6 1 9 8 24 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 -1.3558 1.9315 0.5423 -2.6827 -4.9671 -0.1482 -2.5018 0.4444 0.7916 2.8998 4.0849 -2.6156 -3.7814 -3.5543 -4.8338 5.1483 4.1232 -4.7201 6.25 5.225 6.2882 -3.9 -2.6685 -0.3203 -0.2664 1.3711 0.6671 3.209 2.456 -1.7965 -3.471 -5.748 5.129 3.3 -5.539 7.0777 5.2548 7.1459 -1.6343 -3.0451 -3.2665 -2.172 -0.7598 -1.2547 2.5833 2.5509 -1.748 -1.5138 -2.9316 -1.2446 -0.2232 0.2644 -0.1396 0.5292 -2.2191 -0.1761 -0.5985 1.5807 -1.5502 -0.1451 2.0341 1.171 1.962 4.0005 -0.9264 -3.3179 -2.6631 -3.7545 -0.998 0.6028 0.3932 -3.2895 0.3301 -1.6267 2.2618 -2.0993 -0.8171 3.0588 1.5239 4.3454 4.2431 4.4968 0.3826 0.2718 2.0447 0.0103 0.292 -0.2305 0.0158 -0.975 0.8461 1.1789 0.3983 0.2267 -0.1462 -0.568 -0.7301 0.1329 -0.0618 -0.9412 -0.5927 -0.7874 -1.053 0.0738 0.2118 -0.9384 -1.7133 -1.4917 -0.2861 1.8915 1.7484 0.7036 -0.7352 -1.0292 0.4843 0.1368 -1.3966 -0.7999 -1.1462 -1.6183 0.1318 1.2099 -0.5583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F90CB000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.5554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.38 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10429389 16 17986976063137541972 10595046 47 18337106864926602086 10615611 76 17822870752398279148 10670039 82 18410289216320199764 10730089 173 18411138052144639460 10871710 139 18409444778863816509 11045977 3 11746931006085496046 12107183 9 18046899382311299434 12390115 104 18202289061586636673 12596602 18 17240760700882499859 13177829 73 18408882924121625168 13899415 180 14261353557290065482 14251751 18 9079110085462141070 14251757 5 18341615953279265688 14251764 38 18411422782769792908 14251764 75 17909838639349067729 14347329 18 18412542102797404800 14739800 52 18192971911643229632 14840074 17 17603590720212072684 15003188 33 18412832382931753838 15163728 17 18340215102292954766 15183329 4 18411704283964901382 15348495 7 11169911710649603086 15575132 122 18187077330758860037 16991971 28 17983847063910681063 16994733 274 15865168258325665655 17844677 252 18262527008494496042 1813 80 13398360121868877994 19611394 137 18043264620471818275 20101258 96 17905611356347518803 21857420 4 15328933408600038238 21859007 373 18201706355047599360 221357 26 18271804678687270168 245318 6 17460331051441537428 2838139 119 18409166619316794428 38570 142 17895204268547600890 445580 204 18261395594234877644 531348 171 18273215287639610254 5364581 5 11386949838363634774 54446538 1 18408318913031648286 6299153 45 18189610554473495450 6608658 132 18337663217430059397 6700243 42 17553802772137989158 7808743 9 18339358557328961017 9981440 41 18408042905501593291 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 14.98 3.64 1.08 15.73 2.69 0.23 6.5 -4.39 -4.46 -0.28 0.55 -0.34 -1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 935.34 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 38 104 12 21 6 117 138 105 17 42 84 108 85 60 120 111 103 2 126 161 152 62 107 149 165 8 95 24 18 33 127 86 143 87 141 79 29 39 32 49 134 102 44 140 41 146 69 121 50 122 135 97 100 15 75 92 4 37 154 125 130 34 109 106 157 31 74 36 159 116 113 71 46 112 155 10 83 148 40 164 72 90 162 168 156 59 5 27 25 99 73 139 9 48 166 88 128 172 114 123 118 52 63 56 16 137 119 65 54 160 77 30 81 20 133 26 23 13 136 158 93 19 61 14 96 22 98 28 82 58 145 68 67 57 131 91 169 47 78 35 153 163 3 124 70 101 110 76 142 171 170 45 55 80 64 129 115 144 11 43 94 53 151 89 66 7 51 150 167 173 147 132 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 0.42 11 -0.14 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.63 23 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.43 5 -0.57 6 0.34 7 0.08 9 0.66 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 5 1 1 acceptor 1 3 acceptor 1 5 acceptor 6 11 16 17 19 20 21 rings 6 7 12 13 14 15 18 rings 23 1 1 0 0 0 0 0 1 1