70543983 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 8 7 7 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 18 18 19 19 20 20 21 21 22 17 8 16 15 39 40 17 43 44 6 8 10 7 11 13 14 23 9 12 17 24 15 25 26 16 27 18 19 28 29 30 31 32 33 34 35 36 20 37 21 38 22 41 22 42 45 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 9 8 12 17 24 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 -0.9583 -0.1949 2.2322 -1.5613 1.4264 2.4513 3.8723 0.1322 -1.0428 1.715 2.1545 -2.3216 4.48 4.7604 1.9768 0.8275 -1.1651 -2.5453 -3.294 -3.7415 -4.4901 -4.7138 3.9833 -0.8095 2.5678 0.9286 2.9197 5.4842 3.8673 4.5679 4.3588 5.7752 4.8381 2.8195 1.0996 0.5429 -1.796 -3.1479 2.4399 3.0646 -3.9153 -5.246 -1.746 -1.6864 -5.6447 0.6353 -1.6566 3.4011 2.574 0.1102 -0.8284 -0.4117 -0.3512 0.6374 1.5674 -2.1807 0.0999 -0.9699 -0.7921 1.97 -2.5396 1.2523 0.0991 -0.4022 -0.4037 -0.905 -0.9058 0.6701 1.4686 1.8392 2.2028 -2.9482 -0.5621 -0.7058 -2.0615 -0.3733 -0.4012 -1.8774 1.4281 1.7243 -3.5812 0.4847 -0.4316 3.6252 3.6463 -0.4051 -1.2994 3.073 3.0956 -1.2983 -2.7907 -0.4081 1.6174 -1.723 -0.1006 -0.0529 0.1363 -0.2784 -0.3393 0.0361 -0.1826 0.2085 1.4364 -1.0627 1.4941 -0.3567 -1.7482 1.5852 -0.6563 2.0973 -0.1444 1.2325 0.2191 0.3398 -0.6001 -0.3778 -0.1513 1.5968 2.3049 1.4103 -1.9922 -0.9294 -1.189 1.9296 2.1044 -0.4626 2.2718 -1.7316 2.5896 1.0829 3.1694 -0.8172 -0.8588 -2.5842 1.6311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04346A6F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.1656 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18123479542357257448 10366900 7 18260553320144221587 11582403 64 16238914305698223813 11796584 16 15068621621569163427 12236239 1 17203890760504753763 12363563 72 17313116262798408035 12633257 1 18342179976832255291 12788726 201 15574980742311629557 13140716 1 18267861872934808050 13583140 156 17387386031471496392 14341114 328 17489035967242897203 14787075 74 18335431161998115530 14955137 171 17275114920412540432 15209289 33 18131074835305313066 15527383 91 18337966627300570593 16752209 62 16226030181557571097 16945 1 18337684052279728847 17357779 13 18040712559103741391 18219364 16 18340751685737233088 18222031 100 17822290257909485475 18785283 64 18268145542972116480 20028762 73 17988359390115200311 20600515 1 16950863448097212039 22182313 1 18189312685053221452 23402539 116 17385442098881813343 23557571 272 17676201339092617655 23559900 14 16732696160143012262 2748010 2 18190436368651379388 31174 14 18411978078717095520 3286 77 18411985775345943409 474 4 17916296311344973496 7097593 13 17914916252706779595 81228 2 17459192872407733261 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.94 8.5 2.51 1.92 0.9 1.4 0.29 -3.16 -2.92 -1.73 -0.24 0.9 0.94 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 910.16 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 9 8 16 6 15 18 14 12 5 11 3 13 17 4 10 7 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.14 11 -0.15 12 -0.14 15 0.27 16 0.16 17 0.57 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 27 0.15 3 -0.99 36 0.15 37 0.15 38 0.15 39 0.36 4 -0.8 40 0.36 41 0.15 42 0.15 43 0.37 44 0.37 45 0.15 5 -0.14 6 -0.14 7 0.14 8 0.17 9 0.35 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 3 7 13 14 hydrophobe 6 12 18 19 20 21 22 rings 6 2 5 6 8 11 16 rings 22 1 0 1 0 0 0 0 1 8