PC-Compounds ::= { { id { id cid 60060311 }, 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, 57, 58, 59 }, element { o, o, o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 6, 42, 7, 43, 9, 45, 25, 59, 25, 7, 8, 26, 9, 27, 12, 28, 29, 15, 30, 11, 13, 31, 32, 14, 33, 34, 14, 35, 16, 36, 37, 38, 17, 39, 19, 40, 41, 18, 44, 22, 46, 47, 48, 49, 50, 21, 23, 51, 52, 24, 53, 54, 23, 55, 56, 25, 57, 58 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 9, below 27, parity any, type tetrahedral }, tetrahedral { center 9, above 3, top 7, bottom 15, below 30, parity any, type tetrahedral }, planar { left 12, ltop 8, lbottom 35, right 14, rtop 11, rbottom 38, parity same, type planar }, planar { left 15, ltop 9, lbottom 39, right 17, rtop 18, rbottom 44, parity same, type planar }, planar { left 22, ltop 18, lbottom 55, right 23, rtop 20, rbottom 56, parity same, 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, 57, 58, 59 }, conformers { { x { { 3845, 10, -4 }, { 10643, 10, -4 }, { 32064, 10, -4 }, { -19567, 10, -4 }, { -13918, 10, -4 }, { 3544, 10, -4 }, { 1412, 10, -3 }, { -10578, 10, -4 }, { 28551, 10, -4 }, { -44896, 10, -4 }, { -35306, 10, -4 }, { -20165, 10, -4 }, { -49727, 10, -4 }, { -31173, 10, -4 }, { 38914, 10, -4 }, { -59217, 10, -4 }, { 47592, 10, -4 }, { 49346, 10, -4 }, { -63875, 10, -4 }, { 28011, 10, -4 }, { 13778, 10, -4 }, { 47158, 10, -4 }, { 38121, 10, -4 }, { 3415, 10, -4 }, { -1068, 10, -3 }, { 6178, 10, -4 }, { 13736, 10, -4 }, { -10159, 10, -4 }, { -14038, 10, -4 }, { 28643, 10, -4 }, { -39935, 10, -4 }, { -53607, 10, -4 }, { -40362, 10, -4 }, { -26705, 10, -4 }, { -18017, 10, -4 }, { -54781, 10, -4 }, { -41031, 10, -4 }, { -3765, 10, -3 }, { 39317, 10, -4 }, { -54224, 10, -4 }, { -67996, 10, -4 }, { -2556, 10, -4 }, { 16278, 10, -4 }, { 54407, 10, -4 }, { 40891, 10, -4 }, { 59727, 10, -4 }, { 43243, 10, -4 }, { -69244, 10, -4 }, { -55368, 10, -4 }, { -70609, 10, -4 }, { 29881, 10, -4 }, { 28959, 10, -4 }, { 12468, 10, -4 }, { 12073, 10, -4 }, { 53825, 10, -4 }, { 38111, 10, -4 }, { 4721, 10, -4 }, { 4679, 10, -4 }, { -28842, 10, -4 } }, y { { 12729, 10, -4 }, { 8427, 10, -4 }, { 31709, 10, -4 }, { -24973, 10, -4 }, { -28797, 10, -4 }, { 23325, 10, -4 }, { 20357, 10, -4 }, { 2429, 10, -3 }, { 19244, 10, -4 }, { 10223, 10, -4 }, { 11469, 10, -4 }, { 31333, 10, -4 }, { -412, 10, -3 }, { 25625, 10, -4 }, { 1607, 10, -3 }, { -5346, 10, -4 }, { 5826, 10, -4 }, { -4823, 10, -4 }, { -1959, 10, -3 }, { -2636, 10, -3 }, { -2768, 10, -3 }, { -18528, 10, -4 }, { -27656, 10, -4 }, { -25958, 10, -4 }, { -26796, 10, -4 }, { 32617, 10, -4 }, { 28601, 10, -4 }, { 3033, 10, -3 }, { 14384, 10, -4 }, { 11687, 10, -4 }, { 13896, 10, -4 }, { 16692, 10, -4 }, { 7714, 10, -4 }, { 4815, 10, -4 }, { 41692, 10, -4 }, { -7796, 10, -4 }, { -10606, 10, -4 }, { 31536, 10, -4 }, { 22967, 10, -4 }, { -1569, 10, -4 }, { 1007, 10, -4 }, { 14869, 10, -4 }, { 7863, 10, -4 }, { 527, 10, -3 }, { 3067, 10, -3 }, { -4324, 10, -4 }, { -2987, 10, -4 }, { -23579, 10, -4 }, { -26154, 10, -4 }, { -19878, 10, -4 }, { -34306, 10, -4 }, { -16899, 10, -4 }, { -37472, 10, -4 }, { -20143, 10, -4 }, { -21373, 10, -4 }, { -37183, 10, -4 }, { -33799, 10, -4 }, { -16175, 10, -4 }, { -25402, 10, -4 } }, z { { 13823, 10, -4 }, { -13579, 10, -4 }, { 496, 10, -3 }, { 18377, 10, -4 }, { -3337, 10, -4 }, { 4268, 10, -4 }, { -6531, 10, -4 }, { -1757, 10, -4 }, { -1147, 10, -4 }, { -2169, 10, -4 }, { 9726, 10, -4 }, { 7454, 10, -4 }, { -4583, 10, -4 }, { 12566, 10, -4 }, { -11593, 10, -4 }, { -16534, 10, -4 }, { -11702, 10, -4 }, { -1274, 10, -4 }, { -19135, 10, -4 }, { 7921, 10, -4 }, { 2484, 10, -4 }, { -6991, 10, -4 }, { -3096, 10, -4 }, { 13576, 10, -4 }, { 8273, 10, -4 }, { 9459, 10, -4 }, { -13782, 10, -4 }, { -10914, 10, -4 }, { -4811, 10, -4 }, { 6749, 10, -4 }, { -11242, 10, -4 }, { -516, 10, -4 }, { 18724, 10, -4 }, { 8446, 10, -4 }, { 9946, 10, -4 }, { 4432, 10, -4 }, { -6211, 10, -4 }, { 18984, 10, -4 }, { -20013, 10, -4 }, { -25536, 10, -4 }, { -14865, 10, -4 }, { 20819, 10, -4 }, { -21478, 10, -4 }, { -20186, 10, -4 }, { 8914, 10, -4 }, { 2257, 10, -4 }, { 7563, 10, -4 }, { -10471, 10, -4 }, { -21225, 10, -4 }, { -27757, 10, -4 }, { 15247, 10, -4 }, { 13314, 10, -4 }, { -2302, 10, -4 }, { -5313, 10, -4 }, { -15125, 10, -4 }, { -837, 10, -3 }, { 21116, 10, -4 }, { 1834, 10, -3 }, { 15208, 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 "0394729700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 208441, 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 { 6096, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "1100329 8 18263937540469019434", "11513181 2 18056488244096079406", "12596602 18 17560519500389700216", "12645989 146 18052824641878791782", "14117953 113 16966886338690341542", "14681490 219 18411692206358330479", "14784336 7 18272366494928003385", "14931854 50 18409169896076330534", "17093844 170 18336543945248708104", "17138139 8 18342737424842593792", "19930381 70 17541672608247408410", "20028762 73 18270960133725401326", "338550 245 18262250915027346444", "45266715 3 17982711254906870753", "463206 1 18337685117484398512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1251, 10, -2 }, { 501, 10, -2 }, { 154, 10, -2 }, { 98, 10, -1 }, { 66, 10, -2 }, { -1, 10, -1 }, { 408, 10, -2 }, { -712, 10, -2 }, { -89, 10, -2 }, { 131, 10, -2 }, { 142, 10, -2 }, { 47, 10, -2 }, { -23, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 919662, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2969, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 168, 161, 63, 102, 34, 130, 65, 3, 56, 108, 131, 59, 163, 133, 145, 110, 121, 87, 128, 13, 23, 169, 37, 114, 126, 146, 6, 157, 43, 66, 30, 107, 41, 124, 100, 129, 61, 5, 20, 31, 26, 28, 36, 77, 153, 60, 50, 148, 142, 64, 150, 91, 152, 118, 14, 71, 44, 85, 57, 17, 67, 90, 53, 10, 122, 92, 86, 109, 89, 165, 104, 119, 99, 149, 95, 143, 84, 76, 93, 160, 54, 70, 39, 141, 125, 48, 49, 69, 21, 162, 8, 38, 79, 98, 127, 167, 12, 120, 58, 7, 111, 123, 42, 135, 112, 159, 164, 19, 151, 32, 113, 27, 52, 105, 116, 97, 96, 72, 139, 68, 51, 140, 16, 115, 94, 137, 2, 138, 46, 25, 132, 40, 144, 166, 74, 136, 155, 18, 154, 134, 22, 73, 9, 47, 80, 11, 78, 101, 83, 156, 35, 81, 15, 170, 103, 88, 147, 75, 158, 117, 106, 62, 45, 33, 24, 82, 55, 4, 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 { "30", "1 -0.68", "11 0.14", "12 -0.29", "14 -0.29", "15 -0.29", "17 -0.29", "18 0.28", "2 -0.68", "20 0.14", "22 -0.29", "23 -0.29", "24 0.06", "25 0.66", "3 -0.68", "35 0.15", "38 0.15", "39 0.15", "4 -0.65", "42 0.4", "43 0.4", "44 0.15", "45 0.4", "5 -0.57", "55 0.15", "56 0.15", "59 0.5", "6 0.28", "7 0.28", "8 0.14", "9 0.42" } }, { 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 { 15, 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 { "12", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 20 21 23 24 hydrophobe", "5 10 11 13 14 16 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }