6804 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 15 8 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 5 6 7 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 21 22 5 6 7 9 16 18 15 31 17 32 19 37 38 23 16 20 21 20 24 34 21 22 23 24 24 35 36 16 17 25 26 18 27 19 28 29 30 22 33 23 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 15 3 16 17 25 1 1 16 2 10 15 26 1 1 17 4 15 18 27 1 1 18 2 17 19 28 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 4.7855 1.2061 -0.6111 1.3257 3.7559 3.9895 5.9241 -4.2206 5.2958 -0.8495 -3.1117 -1.3929 -4.8361 -5.3345 0.3881 -0.0194 1.6595 2.2946 3.2279 -2.2004 -0.402 -2.522 -3.9092 -4.4432 0.6029 -0.5718 2.291 2.821 2.6863 4.0456 -0.7596 2.1599 0.6498 -2.8769 -5.0207 -6.335 4.3911 6.7245 1.4769 -0.7545 -2.785 -3.7234 0.3513 2.1646 0.5988 2.9901 2.4256 0.0327 -0.8325 2.1647 0.8074 -1.4435 -1.8829 -1.1459 -2.5754 -1.5295 -0.5836 0.1187 1.3052 1.4162 1.8305 -0.4266 -1.1833 -1.7883 -2.9061 -1.981 -0.0362 -1.146 -3.4305 -4.1154 1.5462 -1.7993 -2.3874 -1.2787 2.9364 1.0509 0.1195 1.0346 -1.3095 0.3497 0.6623 -1.1089 -0.6203 -0.4276 1.1645 0.1488 0.3732 -0.2995 0.0508 0.5415 -0.8801 0.3866 -0.4303 0.4806 -0.2621 0.1531 -0.1313 -0.1198 -0.1849 0.3091 -1.6961 1.0829 -1.2599 1.3292 -1.0398 -0.7232 -0.5977 0.6601 -0.2053 0.5724 0.7389 0.5229 -1.5618 -0.9625 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001A9400000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.565 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18260544554147722519 10498660 4 18412264999971073136 10906281 52 18262535753274400449 11488393 25 17772489914328300742 11578080 2 16589411004714763493 12403259 118 18335688408794868648 12788726 201 17248382709229711106 12925494 130 18339638919962844545 13583140 156 17243271869481861186 14341114 328 17313101973447677464 14528608 73 18413103948559199668 1454969 45 18340767160895122183 14787075 74 18341893034583605579 14790565 3 18411985801074062200 15196674 1 18408886200506510120 15961568 22 18114184111841387580 17980427 23 17894357682921832901 19591789 44 18195808698439118625 21065198 57 18121497947594072267 22620623 9 16844158155135070206 23227448 37 18199464557679970196 23559900 14 18050562941737538955 245318 6 17315376948873744412 2838139 119 18341604941442099948 34797466 226 17988928842780131637 4325135 7 18334013908562726215 474 4 18113341912078353972 474229 33 18409450331597205747 5104073 3 18262239902657184777 6442390 28 18411418436326621362 67856867 119 18263075522815032906 7808743 9 18267579303311032248 9709674 26 17909549459342913415 9981440 41 18333452057894534770 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.9 11.33 3.48 0.89 3.11 1.06 0.05 -7.5 -0.84 0.97 0.46 0.51 0.08 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 904.084 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 6 34 9 45 29 10 49 27 47 8 25 38 20 46 14 16 19 23 24 17 44 26 4 3 18 51 21 50 5 28 35 33 52 32 39 37 13 43 1 36 48 30 2 22 41 31 42 12 15 11 40 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.51 10 0.05 11 -0.53 12 -0.57 13 -0.66 14 -0.85 15 0.28 16 0.54 17 0.28 18 0.28 19 0.28 2 -0.56 20 -0.07 21 0.04 22 0.14 23 0.87 24 0.55 3 -0.68 31 0.4 32 0.4 33 0.15 34 0.4 35 0.4 36 0.4 37 0.5 38 0.5 4 -0.68 5 -0.55 6 -0.77 7 -0.77 8 -0.57 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 11 donor 1 13 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 12 21 cation 4 1 6 7 9 anion 5 10 12 20 21 22 rings 5 2 15 16 17 18 rings 6 11 13 20 22 23 24 rings 24 4 4 0 0 0 0 0 1 6