850 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 15 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 8 10 10 10 11 11 12 12 13 14 14 2 7 8 9 12 10 21 11 22 13 14 23 24 25 11 12 15 13 16 17 18 14 19 20 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 11 12 15 3 1 11 4 10 13 16 3 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 -3.5241 -1.9624 0.495 1.3178 3.6637 4.6337 -3.6798 -3.6074 -4.4868 0.4035 1.5057 -0.99 2.9049 3.3261 0.5129 1.4587 -1.1069 -1.1589 3.3176 2.6501 -0.2207 1.2878 4.6068 -4.5707 -4.4857 -0.2673 -0.5858 -0.1661 1.9972 0.9571 -1.4743 1.2836 -0.2152 -1.2146 -0.2217 0.6394 0.2716 0.2006 -1.2044 -1.2732 0.5913 0.2646 1.2855 -1.2921 -1.9423 -0.7174 2.0378 -1.4705 1.6935 -0.1242 -0.0051 -0.2696 -1.4915 0.1893 -0.4711 0.0597 -0.4358 1.609 -0.6592 -0.0653 0.5614 0.3201 0.136 0.5222 0.2202 1.6546 1.408 -0.056 1.6116 0.0854 -1.8514 -0.782 -0.9124 -0.4194 2.0362 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000035200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -19.1045 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.884 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18343866619173903852 124424 183 18410289181912865121 12916754 54 18341609378201105019 12932764 1 18341330088782570737 13690532 89 18343298171483216423 14144814 61 18060139846891750059 14251717 144 18409162199553405898 14252887 29 18201439134756360658 17834072 33 18412261770408406526 17834074 16 17967253104530150818 18186145 218 17988927798760011809 190213 19 16877662378850814863 19026448 4 17748828531113228377 1986462 14 18409727353140931181 20645477 70 18335697226484520478 20871998 22 18129385891551822278 22485316 2 18410288116708104834 2306618 200 18059857221534133209 23402539 116 17917983967684357213 4047638 21 11024110970878938614 42 15 18342457032282141739 449060 50 17823143478742761620 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 245.01 8.98 1.38 0.97 2.37 0.25 -0.06 -2.69 -0.16 -0.7 0.01 0.52 -0.07 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 456.732 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 153.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 377 273 127 606 366 469 61 517 2 32 308 328 493 25 368 425 589 396 197 378 146 217 94 153 9 298 315 516 358 485 84 3 181 268 68 85 39 489 82 12 450 203 125 574 258 58 432 93 116 33 523 230 43 76 196 563 23 69 361 316 131 13 409 326 145 276 152 500 572 184 15 533 14 62 56 202 191 236 419 19 7 504 204 337 593 20 505 170 265 347 283 445 437 79 350 11 246 17 182 251 349 322 591 536 595 508 228 168 78 340 319 254 183 72 253 371 83 155 356 208 37 225 10 129 74 257 118 372 311 558 18 306 90 389 512 476 104 401 481 169 6 172 198 139 418 304 501 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 1.51 10 0.28 11 0.34 12 0.28 13 0.45 14 0.34 2 -0.55 21 0.4 22 0.4 23 0.4 24 0.5 25 0.5 3 -0.68 4 -0.68 5 -0.57 6 -0.68 7 -0.77 8 -0.77 9 -0.7 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 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 14 2 0 2 0 0 0 0 1 8