5353911 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 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 7 7 8 9 9 9 11 12 13 13 14 15 16 17 17 18 18 19 19 20 20 22 22 22 8 14 11 22 12 29 10 15 30 21 34 8 10 12 11 10 13 14 15 16 17 18 23 16 24 19 25 20 26 21 27 21 28 31 32 33 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 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 0.9952 3.683 1.6796 -0.6834 5.3805 -6.6387 1.2725 1.7906 -1.016 -0.1892 3.1707 2.1317 -2.4872 -0.3655 4.0303 3.5117 -3.1796 -3.1947 -4.5738 -4.5889 -5.2784 4.5497 -0.8616 4.1798 -2.6446 -2.6718 -5.0992 -5.1323 0.7107 5.8153 5.5928 4.3975 4.3349 -6.9479 1.6706 2.0098 -3.1137 -2.0286 -0.1712 0.1479 -0.7337 0.5553 0.3183 -0.9167 0.7516 -1.834 0.2735 1.4859 -0.3453 -1.6352 0.3671 0.137 0.3244 0.0942 0.1879 2.4547 2.4456 -2.492 0.4729 0.0618 0.3985 -0.0121 -3.1338 -1.0393 2.2931 3.5306 1.9644 0.2261 0.1843 0.2989 -0.1759 -0.1997 0.1805 -0.0248 0.0015 0.1218 0.0271 -0.0646 0.1819 -0.0589 0.0132 0.1431 0.1223 0.0023 -1.1957 1.2092 -1.2085 1.1964 -0.0125 -0.7419 0.2218 -0.0444 -2.1365 2.1597 -2.1569 2.1312 -0.1881 0.1234 -0.4563 -0.8696 -1.698 -0.9437 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051B1B700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113892802275532272 10411042 1 17906734705207460446 10967382 1 18411699877143650898 11471102 20 18411417306549340128 11578080 2 13552912986770538292 12107183 9 17550120160357603649 12236239 1 17632294558593494657 12403259 415 17967810523050809677 12616971 3 18201710747923306815 12730499 353 18335425676828844010 12788726 201 17274833424050957017 13009979 54 17343224017771725042 13140716 1 18339637958021058162 13533116 47 18202001006588256987 13583140 156 16733803377105524092 13631057 29 17984693678930949911 13760787 5 18341894095245355349 13836976 161 18410857664090008678 13862211 1 18340202973954306530 14386348 63 17967255282663677347 14528608 73 18343021120428296373 15196674 1 18338797926262240378 15375358 24 18114181938761294105 15788980 27 16950285113544471545 15961568 22 16660651803458555724 16945 1 18339643339662454978 17844677 252 18335424526252622285 19489759 90 16370443341716561033 200 152 18201433649993089089 204376 136 18337674216772673599 20612939 158 18412265029771859852 20645477 70 18408601435558489906 21033648 29 18187629315550160421 21033650 10 15912229575711653338 21267235 1 18341336600179955294 21623969 137 18335991930065770819 21641784 216 18188790348384722956 23402539 116 17703787003037820593 23557571 272 17023183778122137221 23559900 14 16950568722814467074 25147074 1 18269259313907106702 335352 9 18411703197559578958 33824 294 18409446960190387754 34797466 226 16298398950017938639 350125 39 18409449181326867516 3545911 37 18409167718707252243 4073 2 18187369861593086459 42630746 31 18342176657001636270 474 4 18412544323079231458 5104073 3 18338230582726113690 5283173 99 17896028850671264461 542803 24 17632580452965121313 602551 16 16371017346546615883 633830 44 18129956601888349991 8272917 22 18413392011994513527 9981440 41 16407563085866574929 9999458 23 18259705606039228574 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 11.98 2.16 0.91 9.14 0.57 -0.02 -2.7 -0.22 -3.43 -0.25 0.96 -0.12 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 930.505 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.16 10 0.47 11 0.08 12 0.08 13 0.03 14 -0.07 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 30 0.45 34 0.45 4 -0.57 5 -0.53 6 -0.53 7 0.09 8 0.08 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 9 10 14 rings 6 13 17 18 19 20 21 rings 6 7 8 11 12 15 16 rings 22 0 0 0 0 0 0 0 1 24