728528 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 12 13 13 14 14 14 16 17 18 18 19 19 20 7 15 11 16 17 20 15 16 7 8 9 10 13 14 12 21 11 22 12 23 15 24 25 26 27 17 18 19 28 20 29 30 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 -2.7023 1.6519 4.6839 -4.7832 1.9713 -2.4348 -1.8909 -3.8798 -1.561 -0.5289 0.3218 -0.1933 -4.6271 -4.4948 -4.0684 2.4385 3.8549 4.48 5.8451 5.9171 -1.9201 -0.1386 0.4646 -5.6979 -4.0624 -4.3401 -5.5761 4.0437 6.673 6.7274 -1.6325 0.2293 -0.262 -2.5403 0.1056 0.7935 -0.4818 0.9181 1.8866 -0.6889 0.4091 1.6949 -0.1935 2.2757 -1.5457 0.0781 -0.1105 -0.1581 -0.3606 -0.4168 2.906 -1.6956 2.5586 -0.1387 2.7889 2.8919 2.2159 -0.0637 -0.4539 -0.5542 0.1717 0.751 -1.1332 -0.102 -1.5452 0.0726 0.2322 -0.1623 0.1474 0.4588 0.5296 0.3745 -0.2144 -0.3391 -0.0472 -0.4106 -0.0915 1.1026 0.7887 -0.5837 0.0321 0.5793 0.4293 -0.3861 -1.2048 0.553 -0.5065 2.0866 1.4766 -1.2849 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B1DD000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.8579 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.479 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18193838370103859163 10595046 47 18260268577251078468 10912923 1 17822009809355962768 11315181 36 18333450950040670568 11796584 16 18341049610607934178 11809386 21 18259978301923769643 12107183 9 17467904178417020328 12236239 1 17821728308678007144 12616971 3 17530974570003694509 13167823 11 18260545619663479066 13288520 33 18411420613405080707 13533116 47 17822003169890444186 13540713 4 18195791081164012481 13760787 5 16298390149962043870 1420 363 17704075092685958910 14386348 63 17846781793212654580 14508225 48 18264756818492487693 14790565 3 17620477905209080641 14848160 23 17988924466308592518 15196674 1 18410574028212368192 15375358 24 17917991646389615132 15788980 27 18187086156615530808 17349148 13 18040439888720192810 17834072 33 18186240641212105028 17844677 252 18412266163812278120 17870717 6 18343030960187594861 18681886 176 18409449220128811544 18927931 339 18411142450365444999 19141452 34 17560802186309785367 19489759 90 18409728447824802506 200 152 17385443219688760568 20374829 77 18411698807232570587 20645477 70 16558189281702645436 20871999 31 18334855022052038753 21033648 29 16916770852400082400 21033650 10 17972341546102517260 21267235 1 18336831978756524403 21424621 283 17771071497521672929 21728266 224 18334848411986795602 220451 1 18261116231875193938 2297311 6 18272097093061689156 23081809 10 17603867793516678128 23175994 123 17275103946681695217 23402539 116 18335698330079748900 23557571 272 18271814509672075924 23559900 14 18342733014391579888 26918003 58 17561365075769212808 3004659 81 18261114084650151628 335352 9 18410289225659012981 34797466 226 18129956671320392652 4214541 1 18410011026735001137 5104073 3 18341895233327443016 5283173 99 18411696560865130200 542803 24 17530687584979432200 559249 180 18261669290213354186 573450 72 18260259724985767624 59755656 215 18341335475130951030 67856867 119 18189056550737082484 7495541 125 18201435913435794032 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.24 13.39 1.84 0.93 12.36 0.11 0.11 2.9 0.97 -3.84 0 1.02 -0.02 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 845.874 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 30 41 61 73 20 56 72 32 10 19 65 35 7 71 42 62 33 12 37 8 38 46 79 26 59 78 58 63 45 9 67 36 64 66 34 2 24 29 14 68 55 31 21 60 13 57 23 11 53 75 22 43 6 44 69 5 47 77 48 50 39 70 28 54 52 40 27 25 49 15 74 51 76 4 17 3 16 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.23 10 -0.15 11 0.08 12 -0.15 13 -0.14 14 0.14 15 0.71 16 0.81 17 0.05 18 -0.15 19 -0.15 2 -0.23 20 -0.01 21 0.15 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 4 -0.57 5 -0.57 6 0.03 7 0.08 8 -0.17 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 3 17 18 19 20 rings 6 1 6 7 8 13 15 rings 6 6 7 9 10 11 12 rings 20 0 0 0 0 0 0 0 1 1