28134380 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 16 16 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 26 27 28 29 29 30 31 31 31 34 34 34 12 13 16 31 11 15 32 34 32 33 33 12 14 17 18 19 11 22 23 35 36 16 14 24 25 20 21 17 37 20 38 21 39 40 41 27 42 28 43 29 44 30 45 27 28 32 46 47 30 48 49 33 50 51 52 53 54 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 1 1 1 1 2 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 16 2 12 17 9 37 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 -5.6266 -2.8616 2.9354 9.5752 10.0783 -1.4238 -3.2435 -5.7786 -1.1859 5.0857 3.6121 -4.9388 -7.201 -7.0802 1.584 -3.5297 -2.6442 -0.4628 -0.5241 0.9222 0.8609 5.9337 5.6073 -8.4528 -8.2556 7.8248 7.3033 6.9769 -9.6002 -9.5051 -3.5436 9.253 -2.6518 10.9572 3.277 3.4389 -2.979 -0.9659 -1.0737 1.417 1.3711 5.5416 4.9552 -8.5347 -8.1928 7.9462 7.338 -10.579 -10.4084 -3.4761 -4.5861 11.0524 11.5517 11.313 -1.5163 1.2085 -0.7835 0.9866 -0.9397 3.2094 4.536 0.2321 -1.2178 -0.2933 -0.3591 -0.4439 -1.0571 -0.1088 -0.9256 -0.3563 -1.3724 -0.8057 -1.4838 -0.6595 -1.3379 -1.2823 0.7562 -1.5039 0.4091 -0.1722 -1.2217 0.8166 -0.9754 -0.0313 2.2044 -0.1088 3.4375 1.1601 0.6412 -1.0679 -2.3652 -0.594 -1.8071 -0.3318 -1.5468 -2.1073 1.5312 -2.2408 1.1472 -2.0026 1.6517 -1.3078 0.3686 1.6947 2.469 2.0697 1.2737 0.3104 -0.9352 0.7354 0.2942 0.9245 -0.231 -0.826 -0.4273 0.9548 0.0578 -0.6125 -0.8882 0.2061 -0.4031 0.6171 0.2167 0.2679 -0.0259 -1.0614 1.2565 -0.9819 1.336 -1.1111 0.144 -0.8558 1.2033 -0.0972 -0.8536 0.4016 -0.2589 0.7575 -0.5999 0.1708 -0.6307 1.2555 -1.1934 -1.7083 -0.312 -2.002 2.1374 -1.8896 2.2724 -1.6998 0.5381 -1.6489 1.9979 -1.2512 0.9952 -0.5946 1.21 -1.5665 -0.4002 1.8542 0.3441 1.8457 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01AD4BEC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.6854 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.875 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18048879598299570647 10076449 9 18131071536807184401 10165383 225 17418095408378609343 10580692 12 18408604735285707570 10670039 82 18260825973585263968 12082328 90 16916792838147713938 12664476 115 18201997742518834752 14118638 360 18040996190032903482 14150022 121 17775011138010014089 14251764 46 17632860828061276806 14344974 52 17846213409857007411 15061470 23 17988924470044222137 15131766 46 15982826056040347633 15347591 1 18122060905731402099 17686467 74 18413389860801382883 20721686 146 14619690912964726281 20721686 56 18262522610458755505 21362267 2 15769477786892585458 21362267 313 17916590821996378890 21792934 111 16008745849391972566 24771293 8 18271815597396268593 25019877 29 17918000472974872399 3092352 35 18201718465822178494 44280117 145 17702941573465546455 5028188 123 17560797745930630191 58083652 198 15791744001225135948 59521660 218 17677622019943791893 67123 10 17704355476345766182 9663363 56 18335138696953968183 9937071 3 15430029956038025810 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 673.08 37.08 2.59 1.17 46.98 4 0.1 -2.65 5.88 -3.04 -0.82 -0.01 -0.05 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1439.478 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 373.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 17 45 57 54 12 34 14 29 11 51 19 46 20 27 42 7 56 53 58 44 48 28 9 30 38 36 59 64 43 41 18 60 49 13 6 61 31 55 62 39 50 47 21 15 33 35 52 26 40 23 63 24 37 32 16 2 10 22 3 4 25 8 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.08 10 -0.14 11 0.42 12 0.33 13 0.04 14 0.23 15 0.08 16 0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.12 32 0.63 33 0.91 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 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 -0.57 6 -0.9 7 -0.9 8 -0.57 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 33 anion 5 1 8 12 13 14 rings 6 10 22 23 26 27 28 rings 6 13 14 24 25 29 30 rings 6 9 15 18 19 20 21 rings 34 0 0 0 1 1 0 0 1 1