4799167 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 16 8 8 8 8 8 8 7 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 4 4 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 20 21 21 21 21 22 22 23 23 24 24 24 2 3 8 15 14 24 14 18 22 19 23 12 13 10 11 14 25 12 26 27 13 28 29 30 31 32 33 16 17 18 34 20 35 19 20 36 22 23 37 38 39 40 41 42 43 44 45 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 -0.6167 -0.7219 -0.4462 -3.4227 -2.3735 2.9458 3.8818 -1.9468 -3.8206 -3.5414 -3.4447 -2.1514 -2.0504 -3.1121 0.691 1.3539 1.0771 2.4043 2.8271 2.1402 4.7827 3.3733 4.9817 -2.8106 -4.8939 -3.6743 -4.2862 -4.1731 -3.5168 -2.0799 -1.3928 -1.2945 -1.8959 1.0495 0.5744 2.4441 5.5164 4.9785 3.3628 2.6606 5.8812 5.1562 -1.7211 -3.1387 -3.1261 2.6694 3.7481 2.9379 -2.8049 -2.0173 -0.7781 -0.7147 1.608 -0.5818 0.4866 -0.1045 1.1068 0.5138 -1.8653 1.6217 0.825 1.593 -0.0093 0.0018 0.7842 -2.0208 -2.0707 -0.8439 -4.0851 -0.8114 0.0846 1.2853 0.6592 -0.9073 1.9346 0.362 -0.2549 0.9089 0.8263 2.1996 0.7842 -1.9435 -2.9634 -2.7278 -2.5059 -1.014 0.0921 -3.993 -4.7399 -4.5209 -0.4998 0.4584 -1.9112 -0.4537 1.4478 -1.5201 1.322 -0.2935 0.1625 1.221 -1.2415 1.0955 -1.3005 0.4842 0.0128 -0.9204 1.3502 -0.521 0.8154 1.7508 -0.5215 -1.0908 0.4212 -0.2677 0.1936 2.2326 1.1041 -1.5462 -1.9836 1.8087 1.351 -1.1105 -2.3095 -1.9644 2.098 2.7948 -1.3322 0.0024 -1.9676 -0.377 1.0237 -0.1268 -0.3092 -1.0793 0.6851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00493ABF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.633 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.63 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11069576 57 17548123885112364415 11370993 144 17416971629815942944 11552529 35 17917710257328301939 11578080 2 17241587546353955244 117890 22 18271526493455158539 12156800 1 15151736853618200009 12363563 72 18411136965333232471 12553582 1 18187367605848857121 12596599 1 18412267272056051027 12596602 18 14620494749573227574 12633257 1 17988098750108458699 12714826 92 18261675852860273685 12769317 202 10125084812918332786 12990986 174 18410293631415042450 13402501 40 18271526386097053959 13544653 18 18131346389165850852 13965767 371 12534536451974330235 14429115 67 17910670192341087679 14863182 85 17402051596308703697 15927050 60 17478046056608359605 16752209 62 17895744081180031853 17134984 74 16183530020134429583 17349148 13 16081374016950505424 17357779 13 18340475703775683350 1813 80 18260277338525894221 19141452 34 18341619191932370825 20775530 9 18266740379680469035 21452121 199 18335700615123955324 23557571 272 18337097982913316896 23559900 14 18340196496473613881 3027735 51 18051120407470884493 4921388 177 18121500155181090100 602551 16 18338798897473339202 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 457.56 8.67 3.91 1.59 5.45 1.14 -0.01 7.35 -0.5 -2.91 0.61 0.16 -0.41 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 954.619 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 51 57 65 31 23 73 21 84 70 71 45 68 12 40 81 67 38 49 55 20 88 22 76 28 26 66 32 24 83 14 30 72 77 27 53 79 16 62 44 18 60 61 87 36 74 63 39 80 43 54 35 52 17 33 13 59 46 25 47 82 56 37 9 75 29 64 11 10 48 3 42 41 86 8 69 85 34 5 4 7 78 58 15 2 6 19 50 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 1.45 12 0.36 13 0.36 14 0.66 15 -0.01 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.65 20 -0.15 22 0.28 23 0.28 24 0.28 3 -0.65 34 0.15 35 0.15 36 0.15 4 -0.43 5 -0.57 6 -0.36 7 -0.36 8 -0.85 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 15 16 17 18 19 20 rings 6 8 9 10 11 12 13 rings 7 6 7 18 19 21 22 23 rings 24 0 0 0 0 0 0 0 1 1