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11.3784 -1.9902 10.8693 10.5914 -0.5463 9.144 0.3462 8.4534 6.996 1.7932 2.6812 6.2361 6.4896 4.1291 4.7913 2.2137 -12.7948 -14.6667 -13.7144 -10.4369 -9.1572 -10.2282 -11.5468 -9.8832 -11.149 -8.8923 -13.7135 -12.0382 -10.9951 -12.7075 -9.9057 -7.6218 -8.6549 -6.9257 -6.8636 -5.1883 15.4239 15.6197 -4.5333 14.5115 16.1459 15.5461 17.9228 18.124 17.6904 13.4867 16.4343 13.1739 -2.9098 -3.0183 -1.4847 -2.3423 11.1843 9.7814 11.2564 11.0685 -0.1387 8.606 -0.0687 8.9809 2.1798 6.7309 5.4057 6.9305 6.7601 4.6826 4.2333 2.9617 1.3009 2.0411 -1.763 0.9757 0.0609 -1.7034 -2.0546 -0.1716 -1.2955 -2.3866 -2.2933 0.7021 0.1904 0.2857 2.2055 1.3747 1.8689 3.3714 1.108 1.5635 0.4204 -0.6028 0.7181 1.8526 0.3447 -0.6155 1.0774 -0.3392 2.5452 -0.3324 0.0825 -0.6702 -0.0279 0.2104 0.0383 -0.7896 0.3531 0.4069 -0.7141 -1.7251 -0.5152 1.581 -1.5759 -0.612 -3.1498 -3.1321 -1.4724 -1.611 -3.449 -2.3376 -1.9223 -1.8113 -2.1727 -3.3667 -0.2778 -2.076 2.6516 2.5559 2.6217 1.9349 3.7718 3.8228 3.7199 0.0262 2.6329 -0.4196 -1.6134 -0.3504 1.9646 2.5588 2.1561 -0.662 1.0236 0.6033 -0.8783 0.7068 -0.0883 2.9936 3.0725 2.756 -0.9486 -1.6794 -0.6477 0.0428 0.2003 1.2154 -0.1773 -1.7947 0.5939 0.3019 -1.3155 1.7067 2.5134 1.4703 -2.3289 0.1228 -3.7676 -3.244 -3.5878 -1.2564 0.9874 2.9172 0.583 0.1301 0.6491 0.9102 -0.4022 1.9908 0.7617 0.875 0.599 0.8398 -0.0782 -0.1154 -0.0774 -0.2033 -0.2429 1.5377 0.7005 -0.3319 1.3588 1.1618 0.9892 -0.3681 0.0668 -0.3252 0.2639 -0.4604 1.6428 -0.7906 -0.4892 -0.8226 -0.5814 -1.9318 -2.0091 -0.614 -0.7068 -1.3844 -2.8039 -0.7345 -1.3946 -0.8405 0.2469 0.4672 1.9577 -0.522 -0.0499 -1.3945 2.7557 2.2991 2.0116 1.1905 -1.498 -0.1528 1.3009 1.4814 -0.7037 -1.0887 0.3462 0.5534 -0.2509 -0.2042 -0.3672 0.9142 -0.3737 1.7432 1.9289 0.307 1.3386 1.7817 0.1105 2.005 3.4393 -0.9364 0.6093 -1.1663 -0.3844 -0.5018 1.9311 1.7316 2.3795 -1.7445 -0.4336 0.0937 -0.6259 -2.8528 -0.5329 -0.8339 -2.7548 -2.4325 -3.8598 -0.176 -1.965 -1.3525 -1.4364 0.1484 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F5136900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.0508 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11478447 183 10592039164706000310 12013929 2 8358254826817992069 12013929 94 18413116053048261591 15219723 13 16660641839840952834 15274700 256 18411981364973550059 24893992 56 18408045122263321796 3092352 35 17603305951459318096 3991529 128 18202561770772654874 44575985 240 18272088293254039358 57828716 8 16877663473988334699 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 867.31 101.03 2.55 1.8 177.13 0.1 0.01 -4.27 61.8 -8.82 -0.13 6.73 0.04 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1743.604 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 507.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 15 34 59 28 17 19 41 50 39 36 53 44 22 13 20 30 25 11 51 31 10 4 57 58 32 33 54 45 46 40 48 56 47 8 23 43 3 52 26 55 14 60 38 12 18 9 35 37 27 2 49 24 6 42 21 29 16 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 58 1 -0.68 10 -0.12 11 0.49 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 0.28 2 -0.57 20 0.14 21 -0.15 24 -0.29 25 -0.14 26 -0.15 27 0.14 28 -0.14 29 -0.15 3 -0.68 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.15 38 -0.14 39 -0.15 4 0.14 40 0.14 41 -0.15 42 -0.15 43 0.14 5 0.28 53 0.15 54 0.4 58 0.15 6 -0.14 62 0.15 63 0.15 66 0.15 7 0.06 73 0.15 74 0.4 75 0.15 79 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 93 0.15 94 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 40 hydrophobe 1 43 hydrophobe 3 19 22 23 hydrophobe 3 4 8 9 hydrophobe 6 4 5 6 7 10 11 rings 43 1 1 0 11 11 0 0 1 2