PC-Compounds ::= { { id { id cid 22518608 }, atoms { aid { 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 }, element { s, s, f, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 15, 17, 17, 18, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 18, 14, 20, 25, 13, 21, 11, 12, 13, 12, 16, 15, 23, 16, 24, 21, 22, 37, 14, 30, 31, 15, 17, 16, 19, 32, 21, 33, 34, 20, 35, 36, 25, 26, 24, 38, 39, 27, 28, 40, 29, 41, 29, 42, 43 }, order { single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 832, 10, -4 }, { -8879, 10, -4 }, { -42635, 10, -4 }, { 42017, 10, -4 }, { -24238, 10, -4 }, { 22903, 10, -4 }, { 23684, 10, -4 }, { 56, 10, -1 }, { 43269, 10, -4 }, { -28808, 10, -4 }, { 15342, 10, -4 }, { 1739, 10, -3 }, { 36114, 10, -4 }, { 8211, 10, -4 }, { 43275, 10, -4 }, { 36891, 10, -4 }, { 13596, 10, -4 }, { -6043, 10, -4 }, { 3557, 10, -4 }, { -9116, 10, -4 }, { -20704, 10, -4 }, { -42918, 10, -4 }, { 62263, 10, -4 }, { 56013, 10, -4 }, { -49535, 10, -4 }, { -50206, 10, -4 }, { -6344, 10, -3 }, { -64111, 10, -4 }, { -70726, 10, -4 }, { 22265, 10, -4 }, { 8563, 10, -4 }, { 24188, 10, -4 }, { -4764, 10, -4 }, { -989, 10, -4 }, { 553, 10, -3 }, { -18506, 10, -4 }, { -24265, 10, -4 }, { 72491, 10, -4 }, { 61055, 10, -4 }, { -45822, 10, -4 }, { -68589, 10, -4 }, { -69798, 10, -4 }, { -81551, 10, -4 } }, y { { 10356, 10, -4 }, { -25242, 10, -4 }, { -16889, 10, -4 }, { -19065, 10, -4 }, { 29794, 10, -4 }, { -561, 10, -3 }, { 17098, 10, -4 }, { 691, 10, -4 }, { 25488, 10, -4 }, { 7065, 10, -4 }, { -16669, 10, -4 }, { 7129, 10, -4 }, { -8383, 10, -4 }, { -24228, 10, -4 }, { 2879, 10, -4 }, { 14999, 10, -4 }, { -30902, 10, -4 }, { 14916, 10, -4 }, { -36924, 10, -4 }, { -34627, 10, -4 }, { 18254, 10, -4 }, { 6451, 10, -4 }, { 11226, 10, -4 }, { 234, 10, -2 }, { -5699, 10, -4 }, { 18023, 10, -4 }, { -6275, 10, -4 }, { 17445, 10, -4 }, { 5297, 10, -4 }, { -23527, 10, -4 }, { -13008, 10, -4 }, { -31575, 10, -4 }, { 6749, 10, -4 }, { 23758, 10, -4 }, { -42659, 10, -4 }, { -38002, 10, -4 }, { -1835, 10, -4 }, { 958, 10, -3 }, { 31872, 10, -4 }, { 27783, 10, -4 }, { -15736, 10, -4 }, { 26447, 10, -4 }, { 4847, 10, -4 } }, z { { 13175, 10, -4 }, { 562, 10, -3 }, { -6072, 10, -4 }, { 7623, 10, -4 }, { 1192, 10, -4 }, { 1018, 10, -3 }, { 2738, 10, -4 }, { -3687, 10, -4 }, { -6941, 10, -4 }, { -261, 10, -3 }, { 1611, 10, -3 }, { 8137, 10, -4 }, { 6316, 10, -4 }, { 5317, 10, -4 }, { 192, 10, -4 }, { -134, 10, -3 }, { -5466, 10, -4 }, { -2853, 10, -4 }, { -13585, 10, -4 }, { -8701, 10, -4 }, { -1103, 10, -4 }, { -1652, 10, -4 }, { -9262, 10, -4 }, { -10858, 10, -4 }, { -3437, 10, -4 }, { 1098, 10, -4 }, { -2471, 10, -4 }, { 2062, 10, -4 }, { 277, 10, -4 }, { 21152, 10, -4 }, { 23876, 10, -4 }, { -7543, 10, -4 }, { -10032, 10, -4 }, { -6872, 10, -4 }, { -22548, 10, -4 }, { -12857, 10, -4 }, { -4548, 10, -4 }, { -12416, 10, -4 }, { -15342, 10, -4 }, { 2618, 10, -4 }, { -3858, 10, -4 }, { 4207, 10, -4 }, { 103, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01579B5000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705611, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45722, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10674148 151 17203336597985952360", "10906281 52 18335713715201080129", "11421498 54 17774162279760632817", "11488393 25 18198074572761010394", "12788726 201 17988932141056617416", "13150687 139 18410302411029237804", "13402501 40 18411134702413384499", "1361 2 18260551134190795684", "13836976 161 18410009901643155458", "13944108 23 18196091045452686345", "14114211 80 18201731669110412539", "14289585 56 17676759912337650156", "1454969 45 18411414038722942951", "14617045 38 18342176653281512993", "14790565 3 18411982494249547749", "14840074 17 18186237346872112157", "15131766 46 15070336954841216828", "15297060 5 18272660081543436747", "15575132 122 18260543407882020045", "15927050 60 17764027260918063365", "15961568 22 18260268521411411189", "15968369 153 17840855593301726979", "16993438 75 17896611772101403995", "17980427 23 13262976159671087393", "18608769 82 18336552737458603291", "18681886 176 18337387244249179336", "19319366 153 18040424504168892946", "21197605 99 18409171047697738835", "21344244 181 17988938755781020014", "21344244 246 18127139580902020734", "23516275 137 18127716879845454891", "23522609 53 18269860665111050065", "23559900 14 17983002355015899185", "335352 9 18260274028334703980", "4280585 95 17332244200188883774", "4461854 278 18197794391503463555", "46194498 28 18264489477398118199", "5265222 85 18269559510271662341", "5486654 2 18412546534961196981", "9658208 31 18129653235653404818" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56059, 10, -2 }, { 1567, 10, -2 }, { 408, 10, -2 }, { 11, 10, -1 }, { 1206, 10, -2 }, { 305, 10, -2 }, { 13, 10, -2 }, { -999, 10, -2 }, { -319, 10, -2 }, { -107, 10, -2 }, { -107, 10, -2 }, { -82, 10, -2 }, { 38, 10, -2 }, { -152, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1198976, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3127, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 119, 44, 125, 124, 37, 51, 42, 76, 92, 100, 62, 141, 109, 50, 95, 101, 57, 66, 61, 33, 99, 105, 114, 88, 47, 69, 112, 90, 41, 132, 15, 126, 146, 85, 131, 56, 82, 54, 110, 106, 40, 142, 72, 115, 39, 4, 6, 96, 7, 9, 93, 123, 22, 5, 98, 144, 111, 97, 31, 24, 19, 34, 102, 127, 120, 45, 129, 87, 2, 18, 134, 80, 117, 67, 20, 60, 35, 122, 43, 147, 94, 49, 59, 36, 63, 81, 103, 86, 16, 149, 68, 140, 79, 70, 38, 58, 75, 130, 128, 25, 65, 118, 55, 53, 3, 30, 91, 138, 12, 113, 48, 21, 121, 28, 78, 116, 26, 143, 13, 139, 52, 89, 46, 104, 145, 73, 133, 74, 107, 10, 137, 27, 84, 71, 32, 136, 23, 83, 17, 108, 11, 148, 14, 135, 64, 77, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.37", "10 -0.55", "11 0.48", "12 0.65", "13 0.54", "14 -0.14", "15 0.4", "16 0.49", "17 -0.15", "18 0.29", "19 -0.15", "2 -0.08", "20 -0.11", "21 0.57", "22 0.12", "23 0.16", "24 0.16", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.19", "32 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.42", "7 -0.63", "8 -0.62", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 8 acceptor", "3 7 9 16 cation", "5 2 14 17 19 20 rings", "6 22 25 26 27 28 29 rings", "6 6 7 12 13 15 16 rings", "6 8 9 15 16 23 24 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }