53383241 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 52 53 54 55 56 8 8 7 7 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 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 32 32 33 33 34 11 13 7 9 13 8 10 11 16 37 30 31 8 11 35 12 10 14 15 19 20 17 18 36 21 38 22 39 40 25 26 21 41 23 42 24 43 44 28 29 27 45 27 46 30 47 31 48 49 32 50 33 51 52 53 34 54 34 55 56 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 7 3 8 11 35 3 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 52 53 54 55 56 0.0137 0.5128 1.1051 3.1733 -0.9488 -2.8538 0.818 2.0861 2.2211 3.1998 -0.0734 2.071 0.3438 2.3579 4.2932 -1.8965 -0.7584 3.4497 1.7724 2.3573 4.4181 -3.2125 1.76 2.345 -2.0351 -0.5282 2.0463 -3.4293 -4.2183 -3.0392 -1.5998 -4.6522 -5.4411 -5.6581 0.28 1.6094 -0.9435 5.0611 -1.4705 -2.0299 3.535 1.555 2.5879 5.2675 1.5291 2.5671 -2.2483 0.4561 2.0368 -2.6557 -4.0605 -4.0523 -1.4725 -4.821 -6.2238 -6.6099 -0.8791 -3.204 -1.3184 0.3241 1.0963 -0.0126 0.0838 0.8852 -1.9146 -1.0665 0.0253 2.3684 -2.0399 -3.3016 -1.615 1.2859 -1.3428 -3.8349 2.8967 3.2218 -2.9927 0.6231 4.2785 4.6035 -1.3546 -0.6667 5.1318 -0.6975 1.3283 -0.6803 -0.0233 -1.313 0.7128 -0.6078 0.5678 -4.0069 1.7864 -0.9641 0.8985 2.3652 -4.91 2.2439 2.8226 -3.4062 4.6899 5.2681 -1.8731 -0.6365 6.2077 -1.2585 2.3568 -0.6597 0.519 -2.3414 1.2613 -1.0872 -1.8962 1.8019 0.5017 -0.55 -1.1272 3.4058 0.1381 -0.1213 -0.1765 -0.7227 -1.0696 0.0832 1.4425 -0.3438 -1.4087 -2.2015 2.1198 -1.0328 1.3391 -0.9822 -1.5644 -1.9135 1.5297 -0.7918 1.569 3.3129 0.4641 -2.3066 -1.2527 2.2449 3.9109 -2.0389 -0.9851 -1.3783 0.9559 -0.0009 -0.3817 -1.8207 -3.1347 -2.3365 -1.1628 2.1804 -1.9665 -2.0996 2.508 -1.6216 0.6405 3.7678 0.6124 -2.8235 -0.939 1.8574 4.8421 -2.3448 -0.4694 -1.1692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E904900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.2281 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17532636945864589269 10165383 225 17543670815891476676 11578080 2 17970369193687700097 11582403 64 17611159930034853304 12156800 1 16466092340555067923 12166972 35 17632002071252208647 12655364 131 17988079019698841504 12788726 201 16970800625771243117 13009979 54 17132117900870118031 13911987 19 18337972155408823358 14415360 78 17909285902922555204 14856354 85 14259908782205909830 15629462 23 17832431895102296970 15775530 1 18042417987553435740 161222 619 17607807506819906541 17980427 26 17912399637646294136 19319366 153 16741146749164753213 238 59 18409726296056762740 24941158 1 18339365261430005793 35225 105 16596138083390051313 3552219 110 17418088772823149882 376196 1 17755829220701045597 508180 173 18263079908155886233 6376802 137 17612283296322857418 70251023 43 18413101745705077269 9981440 41 17835502096613231800 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 668.04 8.63 5.49 3.41 9.52 5.89 -3.5 -2.72 6.41 -9.48 0.23 3.63 -0.81 1.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1478.716 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.9 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 20 46 64 7 41 44 30 62 59 57 2 19 34 55 61 24 43 49 18 50 53 25 39 29 4 52 51 54 48 58 63 65 47 21 11 9 42 37 26 15 12 56 40 38 22 23 17 32 3 10 28 33 60 35 27 31 13 16 36 8 45 14 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.57 10 0.18 11 0.57 12 0.09 13 0.54 14 -0.15 15 -0.15 16 0.44 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 0.16 31 0.16 32 -0.15 33 -0.15 34 -0.15 36 0.15 37 0.37 38 0.15 4 -0.63 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 0.42 8 0.3 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 12 19 20 23 24 27 rings 6 22 28 29 32 33 34 rings 6 3 4 7 8 9 10 rings 6 6 17 25 26 30 31 rings 6 9 10 14 15 18 21 rings 34 1 0 1 0 0 0 0 1 5