67522990 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 47 48 49 50 51 8 8 7 7 6 6 6 6 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 25 26 26 27 10 15 5 8 10 11 15 39 6 28 29 7 30 31 14 32 33 9 34 12 13 11 12 35 16 17 36 37 38 18 20 40 21 41 19 22 24 25 23 42 23 43 26 44 45 27 46 47 48 49 27 50 51 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 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 47 48 49 50 51 0.1683 2.004 -1.8672 1.6208 -2.6793 -3.2187 -4.0485 -2.5335 -1.8829 -0.4696 0.2572 -0.4328 -2.6672 -4.5219 2.4168 -3.0169 -3.0586 3.8833 4.6825 -3.758 -3.7997 4.4581 -4.1495 6.0566 4.0932 5.8322 6.6315 -3.5027 -2.0755 -3.8323 -2.3778 -3.4504 -4.9169 -3.6182 0.0405 -5.147 -5.114 -3.6731 2.0596 -2.7189 -2.7935 -4.0303 -4.1045 3.8494 -4.7265 6.694 4.8088 3.2214 3.8009 6.28 7.7014 -2.686 1.3443 -1.5701 -0.3817 -2.7664 -3.3242 -4.5948 -0.3764 0.7845 -1.6516 -0.3586 0.7698 2.0117 -5.1611 0.476 2.3725 2.8106 0.2852 -0.0358 3.5323 3.9703 0.4321 4.3311 -0.2098 -0.199 0.2581 -0.0629 -2.5239 -3.5337 -2.568 -3.5383 -5.3522 -4.3758 -0.4314 1.74 -4.4382 -6.067 -5.421 -1.1961 1.7606 2.5431 3.8134 4.5925 0.6864 5.2341 -0.4586 -0.6495 -0.8613 0.7734 0.3735 -0.1978 -0.9639 0.927 -0.7281 -0.5846 -0.9233 0.3897 0.1921 -0.5045 -0.3141 -0.7692 -0.5544 -0.3423 -0.0739 1.5218 0.1621 1.2273 -1.1482 0.015 1.1121 1.4543 -0.9213 -1.2474 0.3799 0.9469 2.4751 -1.4127 -0.3156 -1.6071 -1.4219 0.8948 1.0618 -0.3276 -0.4397 -0.4927 -0.2353 2.0556 1.3583 2.1623 -1.0075 2.0753 -2.1682 2.4674 -1.7577 -2.1113 0.5565 1.7913 3.172 2.4493 2.8841 -2.3954 -0.4443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040651AE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.4868 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 10074138 170 18337939148189475451 102385 1 18267868294048825751 10411042 1 18122628524810406479 105312 117 18269554953295654132 11056379 131 18410015467731380350 11545043 162 18131629002762530290 11763715 3 17973179588262705253 11991303 11 18261106336412949573 12107183 9 18047741608407839346 12390115 104 18200880552410230429 12616971 3 17531245012169439240 12788726 201 18190178064917839410 13009979 54 18189620629707187935 13140716 1 18195810885088824391 13540713 4 17987816119928256486 13955234 65 17330001197026812057 14400156 188 17683529803057417627 14713325 29 18412548721189175935 14955137 171 17906459079981364887 15042514 8 18338800143109027879 15230672 131 18194127318329414406 15439362 3 17910113512785866662 15878777 1 12618147517287653951 15927050 60 18268711606618909559 17844677 252 18342455993686130680 17980427 26 17690830169601849109 19301679 30 18337120058724010675 21033648 29 18196378009097278061 21120745 212 18191601941360844189 21796203 349 17469075566196862195 22182313 1 17703524228691595958 23845131 108 18195251019032834521 283562 15 18336824303059583879 3418910 222 18046066223349851652 4058900 60 17837782131689529977 4408954 87 17628954204294478555 4409770 3 18334850633286650015 504843 32 18261388881021405885 508706 21 18343303651961460102 5104073 3 18339630201705507528 5385378 56 17983018842831313808 57634706 229 18057622978777004041 59755656 520 18268707217109208741 6677587 24 15873298991925014109 6697151 62 17834095826343720103 7288768 16 18127700327178191425 77188 2 17905611352315386007 79837 15 18339359661166990187 9896288 288 18410291415296638914 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.95 13.62 6.16 1.55 22.38 3.98 -0.63 -0.6 -2.01 -19.1 -1.49 0.87 -0.05 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1143.994 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 46 73 56 45 49 17 30 42 57 81 84 60 47 40 50 83 62 39 55 72 71 3 59 28 48 43 64 69 70 34 23 22 77 41 9 8 76 80 25 82 68 79 7 63 18 66 13 58 33 51 38 52 32 16 12 27 67 20 15 74 53 31 10 36 54 78 21 11 61 65 35 14 19 26 37 75 2 4 6 44 24 85 29 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.62 11 0.12 12 -0.15 13 0.03 15 0.54 16 -0.15 17 -0.15 18 0.09 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 3 -0.47 34 0.15 35 0.15 39 0.37 4 -0.54 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.3 50 0.15 51 0.15 8 -0.04 9 -0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 4 donor 6 13 16 17 20 21 23 rings 6 18 19 22 24 26 27 rings 6 3 8 9 10 11 12 rings 27 0 0 0 0 0 0 0 1 2