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2012.11.26 63.3655 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18343860022447249514 10391435 84 18334011718119453539 106641 1 17917710223279585503 10670039 82 11241960491594422967 10674148 151 15140952955769506647 10883706 142 18202558481139026642 11135609 99 18263085573217996335 11135926 11 13117995583172704089 11273773 118 12463579448128113699 11315181 36 18272932705346807201 11724838 91 18333169475675655900 12596602 18 18336826386350298850 12643181 29 12973607746230477400 12730499 353 17704075054527580574 13177829 20 18260829311206973448 13914758 101 10159702391500923732 13964095 4 9511461121715381378 14068700 686 18128257779040184988 14251752 14 9511460017866627210 14251764 18 17967816059453395614 14461889 52 18410012131148556802 14647877 103 13398364447270678059 14849402 71 15266766832018184410 14856354 85 13686286994484132685 14933364 13 16917345931557294756 15119646 104 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15791724196202590511 59755656 520 13398621745406974365 9689198 14 16630530618117144152 9862886 166 18259989279928489955 9953998 17 18201445770601762907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.16 26.06 1.85 1.38 29.56 0.3 -0.07 5.05 -4.9 -3.17 -0.64 0.2 0.02 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1101.811 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 46 94 172 472 189 563 12 129 182 206 162 394 346 451 332 543 184 436 267 493 474 101 392 175 495 195 293 514 469 152 88 6 92 325 93 83 492 151 144 174 594 457 588 82 66 420 41 317 483 306 480 53 35 201 290 579 527 63 13 597 217 200 7 106 307 535 421 330 145 482 157 390 456 356 465 115 556 241 205 15 220 81 476 345 5 168 124 76 512 227 137 166 14 105 339 475 90 31 308 246 271 19 425 264 9 279 409 107 67 242 518 572 58 405 335 60 188 477 32 314 98 417 576 309 562 599 302 10 59 102 68 22 134 150 17 48 110 331 208 25 344 135 584 581 77 2 429 23 55 24 20 167 282 3 30 578 266 160 355 236 141 44 520 284 108 296 57 229 176 18 113 216 155 37 36 243 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 11 0.3 12 0.3 13 0.27 14 0.54 15 0.41 16 0.09 17 0.17 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.18 22 -0.15 23 0.19 24 -0.15 25 -0.14 26 0.16 27 0.14 3 -0.19 38 0.36 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 6 -0.9 7 -0.62 8 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 16 18 19 21 22 23 rings 6 5 8 9 10 11 12 rings 6 7 17 20 24 25 26 rings 27 0 0 0 0 0 0 0 1 1