PC-Compounds ::= { { id { id cid 60618618 }, 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, 55, 56 }, element { o, o, o, o, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 9, 15, 10, 16, 14, 31, 20, 7, 20, 21, 7, 8, 13, 32, 33, 11, 18, 10, 14, 17, 26, 27, 17, 19, 22, 23, 34, 19, 16, 35, 36, 37, 38, 39, 24, 40, 41, 25, 42, 43, 44, 25, 45, 24, 46, 47, 48, 28, 49, 29, 50, 30, 51, 30, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 22, ltop 12, lbottom 45, right 25, rtop 48, rbottom 20, parity opposite, type planar } }, 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, 55, 56 }, conformers { { x { { -63846, 10, -4 }, { -37697, 10, -4 }, { -66005, 10, -4 }, { 3306, 10, -4 }, { 184, 10, -2 }, { 29884, 10, -4 }, { 21389, 10, -4 }, { 42412, 10, -4 }, { -52347, 10, -4 }, { -39666, 10, -4 }, { 47728, 10, -4 }, { -29676, 10, -4 }, { 24985, 10, -4 }, { -53709, 10, -4 }, { -6117, 10, -3 }, { -49787, 10, -4 }, { -28312, 10, -4 }, { 50043, 10, -4 }, { -42357, 10, -4 }, { 5596, 10, -4 }, { 29971, 10, -4 }, { -17863, 10, -4 }, { 32615, 10, -4 }, { 45145, 10, -4 }, { -5699, 10, -4 }, { 45151, 10, -4 }, { 55417, 10, -4 }, { 50266, 10, -4 }, { 6053, 10, -3 }, { 57956, 10, -4 }, { -72661, 10, -4 }, { 26163, 10, -4 }, { 12512, 10, -4 }, { 15226, 10, -4 }, { -58865, 10, -4 }, { -70306, 10, -4 }, { -48071, 10, -4 }, { -51916, 10, -4 }, { -18601, 10, -4 }, { 59833, 10, -4 }, { -43512, 10, -4 }, { 36035, 10, -4 }, { 26954, 10, -4 }, { 35898, 10, -4 }, { -19195, 10, -4 }, { 28796, 10, -4 }, { 51084, 10, -4 }, { -4148, 10, -4 }, { 3917, 10, -3 }, { 57563, 10, -4 }, { 48259, 10, -4 }, { 66525, 10, -4 }, { 61939, 10, -4 }, { -82354, 10, -4 }, { -66837, 10, -4 }, { -74342, 10, -4 } }, y { { -14508, 10, -4 }, { -25271, 10, -4 }, { 11421, 10, -4 }, { 35975, 10, -4 }, { 18369, 10, -4 }, { 2121, 10, -4 }, { 4232, 10, -4 }, { -3957, 10, -4 }, { -718, 10, -3 }, { -12432, 10, -4 }, { -8481, 10, -4 }, { 8669, 10, -4 }, { 6389, 10, -4 }, { 6083, 10, -4 }, { -28534, 10, -4 }, { -31164, 10, -4 }, { -4554, 10, -4 }, { -5766, 10, -4 }, { 13996, 10, -4 }, { 23977, 10, -4 }, { 26985, 10, -4 }, { 16932, 10, -4 }, { 458, 10, -3 }, { -1497, 10, -4 }, { 14537, 10, -4 }, { -21462, 10, -4 }, { 141, 10, -4 }, { -2582, 10, -3 }, { -4216, 10, -4 }, { -17197, 10, -4 }, { 1763, 10, -3 }, { 868, 10, -4 }, { -2058, 10, -4 }, { 11091, 10, -4 }, { -32242, 10, -4 }, { -33472, 10, -4 }, { -41926, 10, -4 }, { -27081, 10, -4 }, { -9083, 10, -4 }, { -10483, 10, -4 }, { 24312, 10, -4 }, { 27368, 10, -4 }, { 37198, 10, -4 }, { 23071, 10, -4 }, { 25576, 10, -4 }, { 7891, 10, -4 }, { -2907, 10, -4 }, { 6441, 10, -4 }, { -28309, 10, -4 }, { 10275, 10, -4 }, { -35926, 10, -4 }, { 2495, 10, -4 }, { -20589, 10, -4 }, { 2129, 10, -3 }, { 26128, 10, -4 }, { 10429, 10, -4 } }, z { { -123, 10, -4 }, { 5482, 10, -4 }, { -8033, 10, -4 }, { -5648, 10, -4 }, { -4111, 10, -4 }, { 10291, 10, -4 }, { -1907, 10, -4 }, { 9484, 10, -4 }, { -1494, 10, -4 }, { 1116, 10, -4 }, { -3218, 10, -4 }, { -503, 10, -3 }, { 22633, 10, -4 }, { -5597, 10, -4 }, { 68, 10, -3 }, { 10345, 10, -4 }, { -795, 10, -4 }, { 21019, 10, -4 }, { -7375, 10, -4 }, { -4053, 10, -4 }, { -6162, 10, -4 }, { -6972, 10, -4 }, { 34171, 10, -4 }, { 33363, 10, -4 }, { -1578, 10, -4 }, { -7626, 10, -4 }, { -11032, 10, -4 }, { -19851, 10, -4 }, { -23256, 10, -4 }, { -27666, 10, -4 }, { 2947, 10, -4 }, { -11159, 10, -4 }, { -1077, 10, -4 }, { 23472, 10, -4 }, { -9385, 10, -4 }, { 4132, 10, -4 }, { 1136, 10, -3 }, { 20303, 10, -4 }, { 1008, 10, -4 }, { 20583, 10, -4 }, { -10636, 10, -4 }, { 2924, 10, -4 }, { -8647, 10, -4 }, { -14474, 10, -4 }, { -13445, 10, -4 }, { 43783, 10, -4 }, { 42346, 10, -4 }, { 5422, 10, -4 }, { -166, 10, -3 }, { -7726, 10, -4 }, { -23285, 10, -4 }, { -29338, 10, -4 }, { -37183, 10, -4 }, { -548, 10, -4 }, { 6646, 10, -4 }, { 11017, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039CF77A00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1179433, 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 { 40647, 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 { "10169797 241 18043256936226238304", "10319926 262 18413386540960454729", "10462674 125 14614573015979694919", "10622 236 16301166317700581352", "11069576 57 16660910077295973314", "11443803 9 18041568044613734924", "11796584 16 18260823804447372949", "12107183 9 18188199924100255081", "12128747 34 17416407558739492097", "12342043 65 17845374354421602364", "12422481 6 17988922301576426399", "12788726 201 17823416002728617824", "131258 43 17916887784862698236", "13533116 47 16988555793303012896", "13673619 4 17560524993826750116", "13782708 43 17632856412818799943", "13914758 101 16415200015008728049", "15001296 14 18259986002320187172", "15131766 46 15408607143453228937", "15183329 4 18040710368897130381", "15537594 2 17385724681965289825", "15799311 1 18040715835958215923", "16989713 51 15004678153231048802", "17909252 39 18340780299316242108", "21033648 29 17988628718796809699", "21315759 148 18131910455821410064", "21814621 53 17704349962256332627", "2303208 19 18059857268166862711", "23522609 53 17241622619283721469", "23559900 14 18410857676806469301", "24893989 43 17903355149512694842", "2838139 119 8646486280368379492", "3004659 81 18259987084593676797", "3146122 67 17684654616363849275", "3383291 50 18339352055513898491", "4073 2 17532655848200943713", "44317340 157 14635143469774839197", "4435113 14 18057903362842467422", "5104073 3 18336541733567768297", "513532 50 18335419114978678432", "613672 6 18340186549403196525", "6700243 42 18044382630248905740", "6823239 73 18410575093611703202", "86090 222 18202563986449012226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60951, 10, -2 }, { 1986, 10, -2 }, { 329, 10, -2 }, { 255, 10, -2 }, { 1903, 10, -2 }, { 52, 10, -2 }, { 196, 10, -2 }, { 98, 10, -1 }, { -342, 10, -2 }, { 239, 10, -2 }, { -93, 10, -2 }, { -686, 10, -2 }, { 37, 10, -2 }, { 365, 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 { 1326722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3311, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 70, 11, 192, 119, 104, 203, 28, 127, 16, 14, 31, 133, 58, 15, 75, 12, 152, 118, 204, 141, 176, 29, 160, 8, 59, 52, 213, 80, 86, 36, 103, 126, 190, 155, 4, 220, 72, 186, 24, 23, 79, 224, 189, 169, 235, 100, 195, 60, 193, 226, 158, 137, 159, 135, 125, 35, 19, 227, 214, 44, 205, 116, 49, 84, 111, 7, 208, 53, 218, 107, 85, 18, 69, 10, 89, 122, 142, 174, 183, 206, 170, 222, 221, 6, 43, 201, 207, 105, 138, 164, 40, 13, 1, 200, 178, 233, 20, 81, 26, 232, 98, 27, 146, 185, 167, 129, 162, 96, 196, 140, 171, 94, 216, 109, 106, 194, 63, 50, 92, 139, 65, 184, 131, 97, 68, 114, 234, 187, 17, 87, 121, 46, 172, 128, 22, 73, 168, 25, 3, 154, 173, 88, 113, 145, 215, 47, 64, 163, 157, 132, 212, 217, 42, 143, 99, 110, 231, 102, 197, 151, 148, 112, 62, 179, 45, 54, 180, 2, 149, 61, 74, 219, 209, 101, 67, 134, 199, 34, 161, 91, 182, 136, 56, 117, 30, 166, 191, 150, 188, 147, 57, 225, 66, 83, 130, 156, 93, 124, 153, 51, 32, 181, 223, 115, 202, 71, 38, 33, 229, 9, 230, 55, 108, 175, 95, 76, 198, 211, 123, 144, 177, 82, 210, 39, 78, 37, 228, 77, 21, 120, 48, 90, 165, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 0.08", "12 0.03", "13 -0.15", "14 0.08", "15 0.28", "16 0.28", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.62", "21 0.3", "22 -0.18", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "34 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.14", "7 0.44", "9 0.08" } }, { 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 { 78, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 1 2 9 10 15 16 rings", "6 11 26 27 28 29 30 rings", "6 6 8 13 18 23 24 rings", "6 9 10 12 14 17 19 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }