4826507 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 16 9 9 8 7 7 7 7 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 2 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 21 22 22 23 23 24 25 25 12 15 24 26 18 9 11 12 7 11 12 20 21 10 27 28 14 29 30 13 16 17 31 32 33 18 34 35 20 36 21 37 19 22 23 38 39 24 40 25 41 26 26 42 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 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 -0.1856 -5.5859 -7.9037 -2.9245 2.3584 2.0574 0.8198 7.1663 3.0109 3.297 2.9663 1.0513 4.3961 3.9722 -1.679 5.0634 5.1114 -2.9739 -4.2581 6.437 6.4828 -4.307 -5.4407 -5.5386 -6.6722 -6.7212 3.9403 2.383 3.9376 2.3644 4.9282 4.167 3.3388 -1.6818 -1.6499 4.5391 4.6254 7.0049 7.0868 -3.4147 -5.4302 -7.5933 1.4503 -2.7472 -1.3101 2.492 0.4817 -1.657 -1.0495 -1.2852 1.7532 2.484 -0.7232 0.2014 -0.9166 3.8227 0.4419 -1.2005 -0.8165 1.262 0.5926 -1.3745 -1.0076 -0.7834 1.3259 -1.4263 0.683 -0.693 1.5754 2.3608 1.876 2.6507 3.6893 4.3315 4.4739 -0.3162 -0.0292 -1.2853 -0.5982 -1.5973 -0.9406 -1.3955 2.3987 1.2533 -0.3384 0.4392 0.2486 -0.4653 -0.2287 0.1219 0.0468 -0.0391 -0.4465 0.8635 -0.0458 -0.1591 -0.0427 0.6147 -0.1491 -1.2288 1.1451 -0.2583 -0.1255 -1.1739 1.0938 0.0975 -0.2226 0.2235 -0.097 0.1263 -0.9986 -1.1067 1.5112 1.4155 0.0984 1.5639 0.0039 -0.9388 0.8385 -2.1752 2.0905 -2.0712 1.9926 0.1802 -0.3961 -0.1724 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049A58B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.8627 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 43.175 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18201147811335043026 10050765 1 18195526119977696150 10299344 5 17822014185537559015 10835480 77 18409439315929816429 11135609 99 18411139164409612606 11315181 36 18411984642250128153 11524674 6 17489585658812026999 11646440 116 17704349953423590144 11719270 70 18342174445094050678 12166972 35 17675929802164399733 12516196 113 18271805696383464193 12616971 3 17846489361648252429 13673619 4 18409168809935225325 13782708 43 18334574641927952738 14068700 675 18040438771644269845 14170010 4 18273491278602018432 14849402 71 18411701032606781672 14955137 171 18131349670858527252 15183329 4 17968098607644793067 15419008 91 18338778053491513348 15880784 105 18341336673463321073 17844677 252 18412832378363006169 18222031 100 17167860876405669501 18681886 176 18342171159601707738 20028762 73 18342176665613345654 21033648 29 17058345022028455568 21049683 271 18408889543025814668 21150785 3 16732707151191286630 21267235 1 18411423890523175997 21623969 137 17417815006558225622 21792934 111 18201432572199514889 23035841 295 18261114058817005183 23522609 53 17825699705670362580 23559900 14 18335980947745003217 23569914 152 12400181568599535186 239999 70 18343586235224531094 3004659 81 18187082858307559137 3178227 256 18343303660868269090 3411729 13 18337385072156153616 350125 39 18409729564906923620 397830 11 17916572267273040402 4073 2 18041003981034974419 5104073 3 18411421734966980857 59682541 35 18201990029036879738 59755656 215 18335986380509568846 7495541 125 18335138679146656828 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.58 21.72 2.86 0.9 15.95 2.31 0.01 -10.61 -1.24 -1.75 -0.4 -1.31 -0.09 1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1059.373 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 218 136 210 236 198 20 332 464 29 377 542 53 72 282 403 216 7 370 178 56 361 189 450 156 299 1 552 212 35 119 288 79 55 335 520 528 391 510 109 120 492 39 59 23 230 239 64 122 200 387 204 444 155 285 93 115 22 362 185 89 76 275 468 180 177 123 437 81 539 62 98 303 433 63 68 202 481 577 581 298 6 125 30 5 324 80 558 270 505 190 13 47 4 94 168 271 186 121 77 19 407 181 132 169 111 251 3 486 237 347 209 388 11 54 46 301 105 265 137 83 31 342 74 48 9 327 112 102 44 41 191 114 15 104 184 292 38 151 25 176 50 173 97 92 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.29 11 0.13 12 0.24 13 0.05 15 0.29 16 -0.15 17 -0.15 18 0.42 19 0.09 2 -0.19 20 0.16 21 0.16 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 0.19 3 -0.19 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.05 6 -0.34 7 -0.34 8 -0.62 9 0.26 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 8 1 14 hydrophobe 1 4 acceptor 1 8 acceptor 3 5 6 11 cation 3 5 7 12 cation 5 5 6 7 11 12 rings 6 19 22 23 24 25 26 rings 6 8 13 16 17 20 21 rings 26 0 0 0 0 0 0 0 1 2