65091 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 3 3 4 4 5 5 6 8 9 12 14 15 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 24 24 25 25 27 27 6 7 9 10 7 11 12 13 11 14 15 16 21 23 20 36 24 26 39 42 43 44 23 25 26 26 28 28 40 41 21 22 29 24 30 23 31 32 33 34 35 27 37 28 38 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 20 5 22 21 29 2 1 21 4 20 24 30 1 1 23 4 17 22 33 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 1.4263 4.077 4.5507 -1.2089 -0.3713 0.8455 2.6557 -5.149 0.3022 1.7891 3.6639 4.7132 4.9634 3.4549 5.3652 5.3941 -3.3773 -5.674 -6.2051 -0.4812 -0.0395 -1.9372 -2.3726 0.4684 -2.9753 -4.7594 -3.839 -5.2798 0.1143 0.7065 -2.5475 -2.0209 -2.736 -0.2816 1.3395 -0.7162 -1.9225 -3.5335 -0.5044 -7.199 -5.9307 5.1265 3.7343 6.042 2.297 1.2813 -1.3693 -1.0469 -3.6888 0.8296 2.0122 -2.0066 2.9509 3.1379 -0.156 2.0599 1.2146 -2.5273 -1.9101 -1.005 -0.537 0.1962 2.4546 -2.3689 -1.3541 -2.0264 -1.5584 -0.0553 0.7837 -0.8417 1.7957 1.438 -2.3304 -1.7635 -2.8646 -1.2177 -2.4084 0.4248 -0.263 -4.3007 1.0092 2.8301 3.3346 2.2567 3.4279 2.9381 -3.3506 -2.6089 0.1566 -0.6232 0.5823 0.8683 -0.4321 0.5137 -0.8522 0.3133 -0.8056 1.3459 -0.0122 0.6425 -1.8319 0.8484 -0.7046 1.7684 0.1522 0.1593 -0.0006 -0.9603 0.085 -1.1759 0.2031 -0.5275 0.0383 0.2137 -0.0168 0.052 -1.8772 0.7744 -1.5265 -1.9121 0.7927 -1.1602 -1.156 -1.1045 0.0033 -0.101 -0.4 0.0427 -0.084 0.5009 1.3027 -0.5791 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE4300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -7.1367 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.31 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17630870798188564632 11756154 67 17615686233693761058 12107183 9 18262795142748670458 12403260 363 18339640148559828511 12422481 6 18113900399402532149 12788726 201 17988937643105155568 13073987 5 18335701692896619418 13583140 156 18191319375172322715 13785724 45 18049442535447724586 14117953 113 18270963419649429558 14466204 15 18339921515687414769 14790565 3 18411140220944803501 15183329 4 18409171004172695397 15196674 1 18409731768172333805 1601671 61 18339638936714523219 17349148 13 17346610685045758786 17818456 19 18343023268017569320 1813 80 17022896874354438548 19591789 44 18410008814742304885 21033648 29 18201431540858653505 21279426 13 18411140199338364869 21421861 104 18114446913128015456 21703447 108 17339267235841493194 23559900 14 18270115695910172171 2838139 119 18339353073009268893 3004659 81 18261397724422066316 338550 245 18408039632730530412 34934 24 18340768264706673532 350125 39 18340209682713880203 3680242 22 18265903458031082681 5104073 3 18408325501395488553 6138700 20 18339084761637997230 8509985 295 18411419505577987468 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.53 13.57 3.8 1.09 2.82 0.04 0.05 2.34 -1.24 -0.63 0.16 -1.38 0 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 982.917 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 337 327 497 364 76 135 55 144 593 218 496 540 543 183 635 408 598 193 210 68 526 595 205 385 121 44 74 34 155 601 225 252 558 10 61 554 247 308 96 642 145 164 594 407 12 345 443 507 412 535 109 527 26 234 330 190 585 438 332 108 241 58 365 226 101 154 179 344 31 81 274 336 328 425 163 175 2 442 60 486 471 13 261 115 523 557 166 268 531 65 381 281 290 529 339 14 444 182 233 492 653 380 272 37 251 5 284 431 414 27 278 348 232 150 83 139 583 131 149 38 64 239 85 270 15 148 46 158 602 273 123 113 429 199 428 80 646 119 36 93 213 409 539 509 447 25 141 264 138 517 257 70 88 215 494 334 255 160 126 165 4 628 100 201 124 49 51 280 177 181 72 3 87 136 9 424 248 6 8 157 237 483 343 243 178 388 24 17 216 288 562 18 63 110 289 262 297 655 245 116 67 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 1.51 10 -0.7 11 -0.54 12 -0.77 13 -0.7 14 -0.77 15 -0.77 16 -0.7 17 -0.47 18 -0.66 19 -0.85 2 1.51 20 0.28 21 0.28 23 0.58 24 0.28 25 -0.04 26 0.84 27 -0.14 28 0.49 3 1.51 36 0.4 37 0.15 38 0.15 39 0.5 4 -0.56 40 0.4 41 0.4 42 0.5 43 0.5 44 0.5 5 -0.68 6 -0.55 7 -0.54 8 -0.57 9 -0.77 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 16 1 10 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 18 donor 1 19 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 8 acceptor 1 9 acceptor 4 3 14 15 16 anion 5 4 20 21 22 23 rings 6 17 18 25 26 27 28 rings 28 3 3 0 0 0 0 0 1 3