44487354 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 19 19 20 20 20 21 21 21 22 22 22 23 24 24 25 25 26 26 27 28 28 29 29 30 31 31 32 32 34 34 35 35 36 36 37 37 37 38 39 11 17 16 19 64 33 37 30 12 14 16 13 21 22 23 30 63 38 39 11 12 15 40 13 41 42 43 44 45 19 20 46 47 48 49 18 18 23 24 50 51 52 53 54 25 55 56 57 58 59 26 27 60 28 29 27 61 62 31 65 32 66 34 33 67 33 68 35 36 38 69 39 70 71 72 73 74 75 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 10 11 12 15 40 1 1 11 1 13 10 41 2 1 14 6 19 20 46 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 0.4598 1.3693 1.2486 0.1561 -0.969 -0.4015 0.157 0.2505 0.4954 -1.384 -0.7687 -1.6155 -0.3997 -0.1392 -2.7122 0.451 0.2762 0.2644 1.2291 -0.2352 0.0184 1.5666 0.1759 0.145 0.0551 0.0393 0.0227 1.0267 -0.8825 -0.306 1.0604 -0.8489 0.1226 -0.027 -0.9154 1.1225 -0.8324 -0.6111 1.3357 -0.7036 -1.4984 -2.3805 -2.0117 0.2756 -1.3325 -0.9073 -2.6073 -3.115 -3.457 1.427 2.0464 -1.1737 -0.2206 0.5858 -0.9562 0.7679 2.0094 2.1683 1.693 0.1457 -0.0051 -0.0664 0.6218 2.1263 1.7642 -1.6494 1.8197 -1.6073 -1.8257 1.866 -1.8429 -0.6572 -0.7296 -1.2722 2.2202 0.9181 4.5734 3.7363 -2.05 -0.8691 3.4531 -1.0917 -0.4041 -5.4092 1.1561 0.3103 2.6244 -1.1043 4.0556 0.5598 3.7544 1.6414 3.0373 3.624 5.5726 -2.4063 -0.6909 0.9877 3.7839 -2.3119 1.7341 3.1286 -3.0078 -1.5281 -1.226 -2.9201 -1.4403 -2.1363 -2.6782 -3.6167 -3.1037 -1.2309 -4.9579 -4.4679 1.1923 0.2283 3.0986 2.6662 -1.6067 -1.6832 3.7171 -0.4713 1.1409 0.5689 2.575 4.2287 5.8746 6.015 6.0332 -2.855 -3.1135 -0.746 -1.3223 0.3513 4.8704 1.2776 3.7067 -0.8581 3.4418 -3.6212 -0.9844 -3.4641 -0.8147 -3.3275 -2.4223 -1.6149 -1.2778 -0.1812 -5.7295 -4.8516 -0.9361 -0.713 3.562 7.5694 -5.3708 0.3178 1.2932 -3.4156 -3.9647 0.6478 -0.4968 0.2206 -0.0495 1.6201 1.1289 -0.7509 -2.084 -2.0267 2.1435 1.5201 1.9261 1.2679 -3.3142 -3.2023 3.4283 -4.4843 -4.4284 4.1477 4.1006 -4.4028 5.5393 5.4922 6.2116 -4.2522 -4.7654 -3.5955 8.1924 -4.5968 -3.4793 1.5065 -1.3155 0.8482 -0.8002 -0.7496 -0.0634 2.327 1.4733 1.9657 0.3255 1.9015 1.7381 1.0418 2.5227 0.9645 1.6879 1.546 2.269 0.6035 0.9677 -3.1774 -5.4676 -5.3439 -2.5887 3.8595 3.637 3.5581 6.0944 5.9504 -5.2796 -3.1975 8.0156 9.2722 7.8972 -4.9773 -2.9816 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6D2BA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 149.7589 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.9 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 16023305676123208879 10290309 65 15105123002039322004 10462674 296 14662068542809457906 10940486 97 15672850453837506484 11093857 51 13932212784103728551 11227688 84 14947204854669058830 11488393 25 16097608417381599043 11513181 2 15377020377752399919 1361 2 15228414887183831005 15444296 121 15819218588309216110 18393751 57 15683279248723625033 18608769 82 15459206617245120323 19319366 153 14877694434115057527 19611394 137 15604733599673363171 20511986 3 14948625036606926891 22899556 105 16314908181750016986 22956985 138 15449360550562992382 23559900 14 15239934311673105469 3504750 166 14666287055154863083 42626532 9 16094233921960538311 4280585 95 15456674390152027397 4394409 98 15315380412192101380 5265222 85 15391659103744961589 6700243 42 16904049602025950186 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 753.33 14.24 8.83 1.4 22.13 2.43 0.39 -17.68 0.69 -6.94 -2.05 0.56 0.1 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1608.355 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 413.8 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 7 15 30 10 13 11 33 27 29 16 8 35 18 25 44 26 14 22 5 38 4 9 3 37 40 31 20 41 19 21 36 6 42 32 39 2 34 28 12 24 43 23 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.28 38 0.16 39 0.16 4 -0.36 5 -0.57 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.37 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 74 0.15 75 0.15 8 -0.55 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 9 34 35 36 38 39 rings 39 3 3 0 0 0 0 0 1 2