19144626 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 49 50 51 7 7 7 7 7 7 6 6 6 6 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 22 23 24 25 25 26 26 27 27 27 28 28 29 7 10 31 10 24 16 23 42 15 44 45 16 24 23 29 8 9 30 11 13 12 14 15 17 32 18 33 19 34 20 35 16 21 36 22 37 21 38 22 39 40 41 25 43 26 27 28 46 47 48 49 29 50 51 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 46 47 48 49 50 51 -1.3439 -0.0968 3.413 0.9522 2.3068 5.0535 -2.6073 -3.0343 -3.678 -0.119 -2.6847 -4.4935 -3.7838 -3.839 1.0136 2.2107 -3.0845 -5.4699 -4.1833 -4.8155 -3.8338 -5.6308 4.7617 1.1315 5.7111 7.0459 5.351 7.3856 6.3613 -2.4506 -1.4068 -2.1162 -4.3893 -4.0648 -3.2088 -2.8158 -6.1023 -4.7674 -4.9402 -4.1458 -6.3902 3.2791 1.179 0.0676 1.7882 7.8324 6.218 4.5984 4.9661 8.4193 6.5733 0.5306 -0.8241 0.4779 1.468 -0.8573 -1.0659 0.0986 -1.2483 1.1752 0.0677 -1.6776 1.1648 -2.0786 2.1681 0.5381 0.0357 -2.9372 2.1472 -3.3381 3.1503 -3.7674 3.14 0.1676 -1.2385 1.1419 0.83 2.4925 -0.4287 -1.3326 0.0209 0.9223 -1.0536 0.4227 -1.7566 2.1899 -3.2704 2.1423 -3.9844 3.9239 -4.7477 3.9055 0.9951 -1.9554 1.873 1.8756 1.5552 3.162 2.967 2.4204 -0.6939 -2.3276 -0.1107 1.3197 -0.464 -1.3755 1.1493 0.2407 0.4895 0.012 0.3086 0.3076 -1.2684 -0.8231 0.8456 1.2751 -0.325 0.1424 -1.7149 -0.988 0.399 1.1102 -0.8812 -0.0214 -0.2294 1.6848 -0.493 -0.2591 -1.0113 0.2243 0.4558 1.5759 -1.0433 -1.9518 -1.6072 1.8449 2.1602 -2.713 -1.871 1.0478 1.8622 -1.2293 -0.1506 -1.3246 2.4952 -1.6473 -1.7671 -0.4491 -1.0327 -0.3726 -2.0338 0.4137 0.8329 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01241FB200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.8139 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.056 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18270119141159615787 105312 117 18342743962505531277 10595046 47 18337674243222907494 11227688 84 17472982178128337519 11297750 10 17772458235265722859 11331351 85 17968382222248544820 11545043 162 18060134379620071530 11796584 16 18273215266713107278 12107183 9 18265613170129887074 12107698 1 18339080526847404439 12236239 1 18334576819634815848 12616971 3 17168153338388453004 12788726 201 18337942494375862619 13073987 5 18335703901153316162 13540713 4 17630584916485555657 13583140 156 17418370307380308614 13690498 29 18200870811535218431 14347332 77 18269837695308478127 15131766 46 14854463200496971799 15183329 4 17603860127142928002 15439362 3 17909270187736562415 1577012 14 18113901577025339548 15876981 60 18336831986882573749 17093844 174 18343014497915591834 17844677 252 18341335612384975952 20505436 4 18187362065910881387 20511986 3 18334003974182369640 21130935 74 18409444796534517554 21236236 1 18334577970527847666 21781055 127 17558264324599371307 23081809 10 18040437724594765444 23402539 116 18187364342111470854 23559900 14 18130779062540639152 24771293 8 18040997406400562380 25147074 1 18115009840762802395 32027 91 17771084704308712094 3610482 184 18041862669762298268 4015057 19 14117223010163336266 4073 2 18410858755085976818 4409770 3 18343863342995130575 44389302 135 18264194822834917498 497634 4 18114456859692167095 5104073 3 18113337531385916008 531348 171 18413108363844004882 57527295 17 15912480179006628795 58260988 114 17241061993408176219 6327066 14 18264486188229331157 6328613 192 18410292471805488768 6700243 42 17556897850183489013 9831232 110 18200606805008302414 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 566.92 18.11 3.88 1.31 29.32 1.13 0 -6.02 1.43 -8.79 0.53 -0.78 0.22 -2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.598 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 157 18 169 106 138 112 125 144 46 174 61 96 79 105 154 180 49 100 143 107 103 109 41 94 178 175 63 132 25 161 176 42 8 121 7 77 91 47 76 70 108 165 137 104 87 115 172 114 116 162 44 148 74 160 130 57 126 177 127 73 50 158 3 34 60 85 56 48 53 88 153 129 37 167 159 14 92 123 155 99 131 65 134 152 173 142 40 54 170 82 89 59 122 32 113 71 17 135 45 78 117 139 83 128 164 101 168 26 23 86 163 95 97 21 9 150 75 67 145 110 171 102 156 62 136 80 151 69 29 84 12 36 133 146 93 10 140 72 38 111 15 39 30 24 52 149 66 31 43 64 28 81 90 118 120 20 58 119 98 147 11 33 141 5 179 27 51 55 35 68 13 166 22 124 2 6 19 16 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.87 10 0.41 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 0.41 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 0.41 24 0.47 25 -0.14 26 -0.15 27 0.14 28 -0.15 29 0.16 3 -0.6 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.4 43 0.15 44 0.4 45 0.4 46 0.15 5 -0.62 50 0.15 51 0.15 6 -0.62 7 0.66 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 donor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 6 acceptor 3 1 2 10 cation 3 2 5 24 cation 6 2 5 10 15 16 24 rings 6 6 23 25 26 28 29 rings 6 8 11 13 17 19 21 rings 6 9 12 14 18 20 22 rings 29 0 0 0 0 0 0 0 1 23