123692 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 16 7 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 11 17 3 9 10 4 5 11 6 22 23 7 24 25 8 26 27 8 28 29 30 31 12 32 33 13 34 35 15 14 36 37 14 38 39 40 41 16 42 17 18 19 20 43 21 44 21 45 46 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 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 43 44 45 46 1.1541 -1.8436 -1.1919 -1.7327 -1.6234 -3.232 -3.1199 -3.5936 -1.4624 -1.5155 0.3383 -2.1739 -2.2289 -1.9079 1.1843 2.5546 2.6834 3.7261 3.9381 4.9721 5.0746 -1.5063 -1.2127 -1.0934 -1.3105 -3.8119 -3.5146 -3.3224 -3.698 -3.1384 -4.6784 -0.4032 -1.732 -1.8572 -0.4467 -1.841 -3.2543 -3.3134 -1.9351 -2.5085 -0.8545 0.8704 3.6617 4.0278 5.8636 6.0478 0.408 -0.5768 0.7325 1.486 1.5271 1.7923 1.8475 2.5687 -1.3577 -1.2967 0.5445 -2.7114 -2.6484 -3.4978 0.4672 0.2898 0.2397 0.1655 0.0709 -0.0021 -0.0488 1.0263 2.4557 2.4926 1.0895 0.8632 2.3822 2.4765 0.9263 3.566 2.7165 -1.6211 -0.8867 -0.7773 -1.5037 -3.2951 -2.5567 -2.4897 -3.1864 -4.4139 -3.8024 0.5304 0.2 0.0333 -0.0963 -0.1794 -1.5167 -0.0071 -0.0258 -1.2746 1.24 -1.2177 1.2953 0.0411 -1.1924 1.2315 -0.0314 -1.2134 1.2896 0.0652 1.0422 0.6535 -0.738 1.4391 -1.3559 0.8292 -0.5538 -2.2401 -1.3258 1.2197 2.1925 -1.2643 -2.0976 2.17 1.4331 -0.0008 0.0862 -1.2105 -2.139 2.1292 1.3416 -2.0795 -1.3291 1.3492 2.1983 0.0751 0.0963 2.0764 2.5239 -2.4378 1.4428 -1.0191 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E32C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.5453 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.434 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18115323167217317386 11405975 8 18412541003728888408 11796584 16 18341900633240959254 121448 382 18271515413014495949 12346177 29 18410569600269481846 12363563 72 18052535770450919342 12500047 106 18412543176496913260 12553582 1 18047761673841256026 12616971 3 17240203223461146556 12633257 1 16987180406946062354 12643181 29 18196945379627050054 12714826 92 18341622571755231898 12788726 201 18190470530900132259 13004483 165 18123472945313435743 13135754 10 17970938689129232651 13149001 5 18270662264784707449 13224815 77 15770060557893307288 133893 2 17543905703462889993 13583140 156 17917421047858893522 13681431 1 17472697409063710783 13931106 250 18201713007113437039 14178342 30 18410289216494227706 14289901 80 18200312242759097232 14468879 13 16770660136207767536 15163728 17 17901670358628218597 15309172 13 18190181191938724261 15375358 24 17632572717681632804 16752209 62 18335687386513978859 16945 1 18410579526281690223 1813 80 17908432698736222823 20645476 183 18335137553458920037 20645477 70 16056599795130925100 20681677 76 17774145933674227552 21033648 29 18265601096687492600 21452121 199 17761207017712958311 21731516 1 18120942972951898818 22224240 67 18341060614836445049 22907989 373 18338802333120187429 2306618 200 13686295760042612633 23419403 2 15479542209529000095 23557571 272 18272079556789529528 23559900 14 18202006483082873150 23598288 3 18043271182569402807 23728640 28 18334857220933149123 3027735 51 18341325665135860095 312423 11 18042978747142244572 3380486 145 17412448509773474935 3759504 43 18337675217906449801 4015057 19 17417797436232178400 4340502 62 18198075681590046961 463206 1 17758664929867085874 4921388 177 18411983572275542854 559249 180 18262792965786125306 59755656 520 18269554953548575637 6049 1 17917433198015594368 7615 1 17822573923287868860 81228 2 18337948021454680427 9709674 26 17418088811087127740 9981440 41 17346021286974080358 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.04 8.12 2.98 1.67 10.99 2.45 0.05 -1.89 -0.33 -5.43 -0.08 -0.01 -0.02 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 916.054 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 7 10 8 1 9 5 3 6 4 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.08 10 0.27 11 -0.14 15 -0.15 17 0.04 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 3 0.45 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 cation 5 1 11 15 16 17 rings 6 16 17 18 19 20 21 rings 6 2 9 10 12 13 14 rings 6 3 4 5 6 7 8 rings 21 0 0 0 0 0 0 0 1 1