PC-Compounds ::= { { id { id cid 46882972 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { cl, o, o, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 17, 18, 9, 12, 17, 17, 22, 45, 18, 23, 47, 8, 9, 10, 13, 11, 29, 30, 31, 32, 14, 33, 34, 12, 35, 36, 37, 38, 15, 16, 18, 39, 40, 19, 41, 20, 42, 21, 43, 21, 44, 46, 24, 25, 48, 49, 50, 26, 51, 27, 52, 28, 53, 28, 54 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 13, parity any, type tetrahedral } }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 67453, 10, -4 }, { 16577, 10, -4 }, { 4444, 10, -4 }, { -4471, 10, -4 }, { 14734, 10, -4 }, { 8852, 10, -4 }, { -22511, 10, -4 }, { -29179, 10, -4 }, { -13795, 10, -4 }, { -13279, 10, -4 }, { -19393, 10, -4 }, { -11042, 10, -4 }, { -33522, 10, -4 }, { -6513, 10, -4 }, { -42169, 10, -4 }, { -34815, 10, -4 }, { 9593, 10, -4 }, { 2732, 10, -4 }, { -5211, 10, -3 }, { -44754, 10, -4 }, { -53403, 10, -4 }, { 27338, 10, -4 }, { 18106, 10, -4 }, { 30951, 10, -4 }, { 36131, 10, -4 }, { 43357, 10, -4 }, { 48537, 10, -4 }, { 5215, 10, -3 }, { -34301, 10, -4 }, { -36951, 10, -4 }, { -20251, 10, -4 }, { -888, 10, -3 }, { -18823, 10, -4 }, { -552, 10, -3 }, { -24969, 10, -4 }, { -12793, 10, -4 }, { -3749, 10, -4 }, { -17371, 10, -4 }, { -1387, 10, -3 }, { -367, 10, -4 }, { -41419, 10, -4 }, { -28387, 10, -4 }, { -58849, 10, -4 }, { -45763, 10, -4 }, { 9057, 10, -4 }, { -61142, 10, -4 }, { 6587, 10, -4 }, { 23589, 10, -4 }, { 25075, 10, -4 }, { 12423, 10, -4 }, { 24182, 10, -4 }, { 33823, 10, -4 }, { 46034, 10, -4 }, { 55269, 10, -4 } }, y { { -13071, 10, -4 }, { 32716, 10, -4 }, { -19371, 10, -4 }, { 23901, 10, -4 }, { 12784, 10, -4 }, { -30924, 10, -4 }, { 7174, 10, -4 }, { 18401, 10, -4 }, { 14051, 10, -4 }, { -1594, 10, -4 }, { 29119, 10, -4 }, { 34771, 10, -4 }, { -1938, 10, -4 }, { -12444, 10, -4 }, { -8808, 10, -4 }, { -3294, 10, -4 }, { 23814, 10, -4 }, { -21066, 10, -4 }, { -17033, 10, -4 }, { -11518, 10, -4 }, { -18387, 10, -4 }, { 6608, 10, -4 }, { -40426, 10, -4 }, { -4434, 10, -4 }, { 11565, 10, -4 }, { -10517, 10, -4 }, { 5481, 10, -4 }, { -556, 10, -3 }, { 14167, 10, -4 }, { 23345, 10, -4 }, { 19984, 10, -4 }, { 6931, 10, -4 }, { -616, 10, -3 }, { 4508, 10, -4 }, { 37219, 10, -4 }, { 24849, 10, -4 }, { 41905, 10, -4 }, { 40184, 10, -4 }, { -19224, 10, -4 }, { -845, 10, -3 }, { -7913, 10, -4 }, { 1757, 10, -4 }, { -22377, 10, -4 }, { -12585, 10, -4 }, { 8439, 10, -4 }, { -24791, 10, -4 }, { -31783, 10, -4 }, { -35931, 10, -4 }, { -43581, 10, -4 }, { -49048, 10, -4 }, { -8409, 10, -4 }, { 19904, 10, -4 }, { -19121, 10, -4 }, { 9405, 10, -4 } }, z { { 1733, 10, -4 }, { -189, 10, -3 }, { -24341, 10, -4 }, { 1844, 10, -4 }, { 9836, 10, -4 }, { -4694, 10, -4 }, { -3334, 10, -4 }, { -11878, 10, -4 }, { 7582, 10, -4 }, { -12143, 10, -4 }, { -1679, 10, -3 }, { -5376, 10, -4 }, { 2537, 10, -4 }, { -3893, 10, -4 }, { -5984, 10, -4 }, { 16358, 10, -4 }, { 3028, 10, -4 }, { -12299, 10, -4 }, { -682, 10, -4 }, { 2166, 10, -3 }, { 1314, 10, -3 }, { 7904, 10, -4 }, { -10396, 10, -4 }, { 15625, 10, -4 }, { -1723, 10, -4 }, { 13719, 10, -4 }, { -363, 10, -3 }, { 4091, 10, -4 }, { -20606, 10, -4 }, { -5882, 10, -4 }, { 14218, 10, -4 }, { 14158, 10, -4 }, { -2044, 10, -3 }, { -16926, 10, -4 }, { -21628, 10, -4 }, { -24432, 10, -4 }, { -9329, 10, -4 }, { 1754, 10, -4 }, { 573, 10, -4 }, { 4166, 10, -4 }, { -1678, 10, -3 }, { 23472, 10, -4 }, { -7314, 10, -4 }, { 32422, 10, -4 }, { 17012, 10, -4 }, { 17269, 10, -4 }, { 5171, 10, -4 }, { -18714, 10, -4 }, { -2597, 10, -4 }, { -13974, 10, -4 }, { 23145, 10, -4 }, { -8227, 10, -4 }, { 19798, 10, -4 }, { -1121, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB609C00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 806299, 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 { 35522, 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 { "10675989 125 16251367692649340295", "11578080 2 18197231243553382181", "11756154 5 18261388988353617978", "12107698 1 18113898260883059586", "12422481 6 18130236960210610347", "12553582 1 18338783620116457168", "12633257 1 18130793420426216679", "13140716 1 18128536170357243491", "13726171 33 18265921127912719124", "14117953 113 18342452643479843047", "14363568 33 18265617756886329952", "14713325 29 18265331716116764497", "14840074 17 18340772653767611255", "14955137 171 18343306985040749888", "15876981 60 17023470737809158004", "16112460 7 17917712461316178696", "19319366 153 17896883364721550200", "20028762 73 17844525711428255183", "20261772 1 18271520991860378866", "20739085 24 18265909132042141609", "22182313 1 18129382592494407524", "329604 57 18040435499495933072", "3737641 26 18129673984656579810", "465052 167 18264215871039111155", "5265222 85 18343020004875944718", "5309563 4 18335418006417868315", "6669772 16 17393907462137509004", "7970288 3 18409447003251110106" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55141, 10, -2 }, { 1171, 10, -2 }, { 403, 10, -2 }, { 17, 10, -1 }, { 798, 10, -2 }, { 61, 10, -2 }, { 0, 10, 0 }, { -663, 10, -2 }, { 416, 10, -2 }, { -3, 10, -1 }, { -167, 10, -2 }, { -99, 10, -2 }, { -66, 10, -2 }, { 158, 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 { 1154255, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3103, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 120, 137, 160, 152, 97, 109, 26, 159, 60, 128, 61, 102, 33, 161, 141, 150, 147, 72, 133, 90, 66, 104, 86, 94, 101, 164, 98, 84, 148, 115, 166, 165, 48, 23, 74, 18, 45, 69, 153, 68, 124, 29, 88, 92, 31, 28, 41, 171, 35, 108, 112, 151, 100, 67, 51, 123, 85, 140, 162, 82, 110, 71, 5, 103, 121, 75, 62, 91, 163, 46, 119, 142, 15, 131, 73, 19, 156, 32, 111, 146, 76, 8, 70, 144, 107, 99, 12, 93, 78, 40, 134, 106, 96, 118, 44, 54, 158, 167, 42, 58, 149, 139, 154, 172, 55, 114, 14, 80, 17, 130, 37, 83, 34, 89, 9, 129, 53, 4, 10, 127, 170, 16, 56, 143, 11, 145, 22, 52, 173, 132, 122, 135, 113, 65, 155, 25, 138, 1, 136, 157, 64, 169, 43, 79, 81, 77, 24, 116, 27, 39, 49, 38, 30, 117, 13, 47, 59, 6, 126, 125, 87, 36, 57, 63, 105, 21, 168, 2, 3, 95, 50, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "12 0.3", "13 -0.14", "14 0.06", "15 -0.15", "16 -0.15", "17 0.69", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 0.3", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.18", "3 -0.57", "4 -0.66", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.37", "5 -0.55", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.73", "7 0.14", "9 0.3" } }, { 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 { 92, 10, -1 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "6 13 15 16 19 20 21 rings", "6 22 24 25 26 27 28 rings", "6 4 7 8 9 11 12 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }