44532421 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 8 7 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 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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 28 28 21 28 7 8 11 9 10 37 11 12 11 15 12 14 42 9 29 30 10 31 32 33 34 35 36 13 15 18 16 38 39 19 17 40 41 20 43 44 21 45 22 46 23 24 22 47 25 48 26 49 27 50 27 51 52 53 54 55 1 1 1 1 1 1 1 1 1 2 2 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 2 1 2 1 2 1 1 1 1 1 2 1 2 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -1.6652 3.2851 5.4978 1.1836 2.4134 -0.9353 3.1712 4.6519 4.1278 5.5546 2.2429 0.204 0.2558 -1.2687 1.4161 -2.7418 -3.7298 -0.7808 1.5044 -3.6442 -0.6662 0.4779 -2.7806 -4.4285 -2.7011 -4.3491 -3.4855 -2.8096 3.389 2.1564 4.6867 5.0413 3.7974 4.1051 6.5875 5.267 6.1042 -1.0497 -0.6522 -2.9289 -2.943 -1.3255 -3.5896 -4.7497 -1.6643 2.3895 0.5813 -2.1737 -5.1036 -2.0309 -4.9594 -3.4242 -3.3358 -2.5513 -3.5011 4.8611 -0.9416 -2.7443 -0.358 1.1376 0.2429 -2.2209 -0.436 -3.2519 -1.5306 -0.0108 0.5643 1.7878 -1.0965 2.0367 -1.2085 -0.8035 2.7351 3.251 -1.6573 3.9402 4.1981 -1.2989 -2.8052 -2.0885 -3.5949 -3.2364 4.5287 -2.071 -2.6296 0.408 -0.0822 -3.5343 -4.161 -1.167 -1.7601 -3.4533 -1.7987 -1.4061 -0.5758 -2.2418 0.9933 0.2508 -0.861 2.4983 3.4771 5.1351 -0.4009 -3.0961 -1.8077 -4.489 -3.851 3.6567 4.4077 5.3753 -0.3223 0.028 0.0875 0.8526 -0.5818 1.6796 0.7366 -0.1579 0.1381 -0.7257 0.1042 0.9005 0.2388 2.0402 -0.5125 2.4334 1.3307 0.3039 -1.1887 0.0908 -0.382 -1.129 -0.9442 -0.0213 -2.0914 -1.1683 -2.2034 0.4634 1.8017 0.6563 -0.8566 0.8053 -0.8695 0.749 -0.7535 -1.7595 -0.3237 1.2278 2.8927 3.3104 2.7428 2.2394 1.0599 1.7333 0.8838 -1.7804 -1.6697 -0.8802 0.7791 -2.8985 -1.2555 -3.0968 0.06 1.521 0.3996 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.17 02A782C500000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.6536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17915170437541134159 11552529 35 18129384800497890376 11578080 2 17988909064255579560 11582403 64 14473035710260831481 11621639 254 18193585418204928836 11720765 8 18197479922086013285 11991303 11 17901108516559419564 12107183 9 18341905104143249523 12788726 201 18117270359280561410 13009979 54 17917161614058708291 13690498 29 18123209913454081718 13692114 37 17908121206217106785 13899415 180 18336536209479819194 13911987 19 17538868162075976332 14040221 310 18341607072125687366 14114206 34 17749105560872549819 14251757 17 16153421766380299486 14251757 5 18191852449485908725 14659021 117 18336255778481134546 14674994 50 18128256688361513409 15131766 46 15001130235139830630 16989713 51 18271246007344949614 17539 30 18264486196138322288 1813 80 18270975621166175222 20028762 73 17907021677921710257 21344244 181 17478892684238899503 23536364 44 17895465938797119631 238 59 17399509517151842609 340366 18 18343024419754392391 46194498 28 16590010457469236382 5080951 261 17900522503201369026 513202 73 18194977235900283742 59025328 239 18198602510135078015 5969126 39 18408884023796770118 613672 6 18261391200061399914 6677587 24 16320836916129623173 70251023 43 18192985148742939023 7471813 234 18337677524124617668 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 545.45 9.64 6.81 1.8 4.56 8.41 0.23 -14.67 -1.89 -1.15 -2.28 -2.21 -0.99 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1170.244 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299 Conformer RMSD 7 2009.12.17 1 Diverse Conformer ID List 6 2012.02.08 4 17 25 11 26 21 20 22 10 24 23 8 15 14 16 6 2 7 1 19 9 3 5 13 18 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.36 10 0.27 11 0.72 12 0.41 14 0.37 15 0.31 17 0.14 18 -0.15 19 -0.15 2 -0.84 20 -0.14 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.9 37 0.36 4 -0.62 42 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.87 7 0.37 8 0.37 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 cation 1 3 donor 1 6 donor 4 2 4 5 11 cation 6 13 15 18 19 21 22 rings 6 2 3 7 8 9 10 rings 6 20 23 24 25 26 27 rings 6 4 5 11 12 13 15 rings 28 0 0 0 0 0 0 0 1 3