4619062 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 17 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 12 13 10 11 12 14 15 18 13 33 34 8 9 13 23 10 24 25 11 26 27 28 29 30 31 14 16 17 19 17 32 20 35 36 37 21 38 22 39 22 40 1 2 2 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 1 1 1 1 1 1 1 2 1 2 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 35 36 37 38 39 40 -6.3246 0.7016 5.3677 1.7141 -1.3628 4.8972 3.9162 3.9296 2.4966 3.0618 1.6694 0.5976 4.7926 -0.7191 -2.584 -1.5271 -2.7127 -0.8372 -3.5746 -3.8865 -4.7301 -4.8858 4.3632 3.5345 4.9501 2.4846 1.9931 3.4744 3.0298 0.6467 2.0682 -1.2949 5.4629 4.4606 -1.6027 0.0544 -0.5884 -3.4598 -4.0067 -5.5107 1.7098 -2.8334 0.7038 -0.7625 -0.8308 2.6536 0.5916 -0.9173 1.1692 -1.3134 0.6997 -1.6165 1.3006 -1.0074 -0.2295 -0.5169 -0.0205 -1.2185 0.1415 0.5884 0.7438 0.9648 0.7688 -1.4221 -1.2926 2.2631 0.8266 -0.9393 -2.4049 1.0675 1.1163 -0.5127 3.2354 3.1193 -1.7918 -1.8375 -0.3078 -0.0259 0.7601 1.0392 -0.9135 -0.6691 -1.0263 -0.4501 0.8351 0.1011 0.8718 0.605 0.8667 -0.5891 -0.3295 -0.5055 -0.1194 -0.3585 0.6292 -1.3562 -0.7456 2.1278 1.5455 -1.2321 1.0398 -0.3272 1.8594 1.497 0.4643 0.905 1.781 -1.532 -0.6657 -0.226 -1.2619 -2.4129 -0.5081 0.8898 2.6573 2.0123 2.6787 2.6112 -2.2985 1.7377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00467B3600000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.9321 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17988082309152770136 10670039 82 17203336572026407200 11089746 13 17632573873249394840 11796584 16 12175631646048288068 12236239 1 17131547245861483687 12403259 415 18261404329628476691 12596602 18 15863792806847683280 12633257 1 16588301765144563740 12839892 36 15502384413519676443 12892183 10 16515394158202226458 13544653 18 9367349249159164211 13675066 3 17240763960472689019 1420 369 10953729002745110928 14251764 38 18194399987831837921 14341114 328 16009035020501742564 14528608 73 17989200447753002477 14848178 96 18059008509963051552 15183329 4 17060348396638759716 15188451 53 15285929129990072321 15238133 3 17458351853244242340 15342168 16 18412825810866822412 17870717 6 13830134996870691789 17980427 23 17386010611044854015 1813 80 17126776323312521246 19862831 5 16487257681322452770 20157964 124 18341047424490147013 204376 136 18413389843126115463 20600515 1 16733278888858701623 20612939 158 18130227055894823422 20871999 31 14979955870144501755 21033648 29 18187076278127914232 21033650 10 14979691978321095075 21120745 212 16962408577955950270 21637258 2 8646481908740564013 23366157 5 16484742944154531639 23559900 14 17241904085580722111 2838139 119 18412537687429021453 2916195 48 18186800283898491393 351380 3 11963391821290195728 4259306 186 10015869777470593408 465052 167 7853562548333726745 474 4 18272368672101459971 5104073 3 18263353841401984722 56616090 284 13758076294461942471 57724786 102 18408893936133351076 58807428 26 15647052625710681923 59682541 35 7925626667249774372 59682541 52 16988288568701087972 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 427.94 12.63 2 1.45 2.42 0.03 0.44 -9.25 -1.11 -1.71 -0.21 0.95 0.26 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 915.612 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 239.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 31 19 23 35 25 33 37 40 15 49 29 50 13 34 5 45 41 32 1 55 38 58 48 53 7 27 14 47 57 28 26 43 22 6 36 52 46 24 30 20 42 54 11 18 3 39 10 8 16 21 44 56 17 12 4 51 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 0.3 11 0.3 12 0.71 13 0.57 14 -0.24 15 -0.15 16 -0.15 18 0.26 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.18 3 -0.57 32 0.15 33 0.37 34 0.37 38 0.15 39 0.15 4 -0.66 40 0.15 5 0.05 6 -0.8 7 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 5 5 14 15 16 17 rings 6 15 17 19 20 21 22 rings 6 4 7 8 9 10 11 rings 22 0 0 0 0 0 0 0 1 2