70102669 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 17 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 15 15 16 16 17 18 17 13 13 14 31 5 6 10 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 11 30 12 13 14 15 16 17 32 18 33 18 34 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 10 4 30 11 13 12 2 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 -4.6963 1.0394 -1.3176 2.276 3.1006 2.8574 4.5801 4.3373 5.1502 0.8365 -0.1874 -1.6153 -0.0123 -2.2553 -2.3474 -3.6293 -3.7411 -4.3757 2.3908 3.0007 2.7197 2.3102 2.7411 4.7059 5.1445 4.7319 4.4477 5.1563 6.1917 0.6304 -1.5681 -1.8558 -4.1165 -5.4602 2.6003 -2.2702 -2.1651 0.2757 1.3453 -0.0022 0.9715 -0.3736 0.6885 0.6843 -0.1759 0.1099 -1.6638 -1.1321 1.2773 -1.2586 1.1722 -0.0836 -0.6172 2.3135 1.4852 -0.815 0.8841 0.0859 1.7841 -0.504 -1.3374 1.6144 0.3597 1.7476 -3.1456 2.2442 -2.2262 -0.1524 0.2678 -0.3064 -0.1872 -0.211 -0.9417 1.1825 -1.0061 1.1133 0.38 -0.1163 -0.1197 -0.033 -0.2193 -0.0786 0.074 -0.0204 0.1343 0.0876 -0.8317 -0.433 -1.9612 1.6749 1.8206 -1.641 -1.4773 2.1273 0.6011 0.9683 0.2906 -0.0133 -0.2353 0.1097 -0.0565 0.1354 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042DAE8D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.9241 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.461 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18336258020153070283 10411042 1 17691405630621852047 10498660 4 18343305842300387344 10646746 165 18343862234081067976 10912923 1 17894909659186307080 11552529 35 17169283739020199643 12107183 9 17828472583758192856 12236239 1 18114179757403412072 12251169 10 18187359943701014778 12390115 104 18129677313577864585 12403259 415 17988922305475858416 12403260 363 18339353175687375317 12403814 3 17821723936259044101 12592029 89 18335424556058852770 12633257 1 16950553381523179954 12670546 56 18114173172738583884 12788726 201 17755585184975736442 13140716 1 18050853518219188619 13167823 11 18187363259489614002 13675066 3 18272368693913919578 15042514 8 18123472936898029199 15196674 1 18411700954537052351 15536298 74 18271810064423564438 1601671 61 18409731738165818948 16752209 62 18269828864739867726 16945 1 18341331201601288519 17804303 29 18270116945302082457 1813 80 16805323245907838294 18186145 218 17203611509830453250 19422 9 18040712614922472106 19784866 170 18335708200146722945 19784866 9 18337670819564286680 20645477 56 18202285839596305697 21065198 48 18186798093322466520 212916 134 18272355473941194914 21524375 3 18409727365662102319 23366157 5 18116155454643749810 23402539 116 18272363187491624237 23557571 272 17988936595201031397 23559900 14 18130798832733856628 25147074 1 18339626851325528503 2916195 48 17988915721707893960 4214541 1 18409448098266965780 474 4 18114183012323912899 495365 180 17275098393531639174 5104073 3 18335420144905471914 573450 72 18335693962097878952 59682541 52 16557625205867016541 59755656 215 18198910206287784614 633830 44 18113902645628385286 6430166 295 18410854360769690252 7064713 232 18410008806173884956 7364860 26 18057323877317670815 9862522 239 18189320308514443061 9981440 41 18409450280369133995 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 361.45 10.61 2.15 0.89 3.58 0.18 -0.08 -5.2 -1.04 -2.13 0.18 0.96 -0.11 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 771.69 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 -0.29 11 -0.01 12 0.03 13 0.62 14 0.12 15 -0.15 16 -0.15 17 0.18 18 -0.15 2 -0.57 3 -0.55 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 4 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 donor 5 3 11 12 13 14 rings 6 12 14 15 16 17 18 rings 6 4 5 6 7 8 9 rings 18 0 0 0 1 1 0 0 1 3