PC-Compounds ::= { { id { id cid 54119514 }, 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, 60, 61 }, element { o, o, o, o, o, o, 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, 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, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 27, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 10, 14, 14, 24, 20, 28, 19, 21, 30, 24, 28, 29, 12, 13, 19, 15, 18, 28, 55, 56, 13, 14, 37, 15, 38, 16, 39, 40, 17, 20, 41, 18, 21, 22, 23, 42, 43, 25, 26, 44, 45, 46, 47, 27, 26, 48, 29, 49, 50, 51, 52, 31, 53, 54, 32, 33, 34, 57, 35, 58, 36, 59, 36, 60, 61 }, order { single, single, single, single, single, single, double, single, single, double, double, 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, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 37, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 12, bottom 15, below 38, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 16, above 14, top 17, bottom 20, below 41, 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, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 27813, 10, -4 }, { 20838, 10, -4 }, { 13615, 10, -4 }, { 7216, 10, -4 }, { -21574, 10, -4 }, { 4297, 10, -3 }, { 7374, 10, -4 }, { -1527, 10, -3 }, { 9792, 10, -4 }, { 25093, 10, -4 }, { 24869, 10, -4 }, { 17464, 10, -4 }, { 23996, 10, -4 }, { 17607, 10, -4 }, { 29819, 10, -4 }, { 4057, 10, -4 }, { 1791, 10, -4 }, { 12544, 10, -4 }, { 2919, 10, -4 }, { 3423, 10, -4 }, { -1087, 10, -3 }, { 10409, 10, -4 }, { -10945, 10, -4 }, { 33939, 10, -4 }, { -12839, 10, -4 }, { -2226, 10, -4 }, { 35817, 10, -4 }, { 14639, 10, -4 }, { -4348, 10, -4 }, { -32572, 10, -4 }, { -39647, 10, -4 }, { -35781, 10, -4 }, { -50092, 10, -4 }, { -42361, 10, -4 }, { -56672, 10, -4 }, { -52807, 10, -4 }, { 17563, 10, -4 }, { 291, 10, -2 }, { 40736, 10, -4 }, { 27551, 10, -4 }, { -4006, 10, -4 }, { 4781, 10, -4 }, { -6291, 10, -4 }, { 18678, 10, -4 }, { -18248, 10, -4 }, { -12663, 10, -4 }, { -12237, 10, -4 }, { -22695, 10, -4 }, { 32959, 10, -4 }, { 46353, 10, -4 }, { 29849, 10, -4 }, { 4405, 10, -4 }, { -29263, 10, -4 }, { -39433, 10, -4 }, { 27, 10, -1 }, { 30611, 10, -4 }, { -27621, 10, -4 }, { -53182, 10, -4 }, { -39339, 10, -4 }, { -64801, 10, -4 }, { -57927, 10, -4 } }, y { { -1173, 10, -4 }, { -23058, 10, -4 }, { -6941, 10, -4 }, { -3028, 10, -4 }, { 5621, 10, -4 }, { -18757, 10, -4 }, { -19983, 10, -4 }, { 55773, 10, -4 }, { 3639, 10, -4 }, { 12202, 10, -4 }, { -5158, 10, -4 }, { -702, 10, -3 }, { 5257, 10, -4 }, { -9269, 10, -4 }, { 15159, 10, -4 }, { -6269, 10, -4 }, { 874, 10, -3 }, { 17598, 10, -4 }, { 2123, 10, -4 }, { -12686, 10, -4 }, { 1386, 10, -3 }, { 31409, 10, -4 }, { 791, 10, -3 }, { -26337, 10, -4 }, { 27631, 10, -4 }, { 36383, 10, -4 }, { -40961, 10, -4 }, { -11449, 10, -4 }, { 50742, 10, -4 }, { 7193, 10, -4 }, { -5964, 10, -4 }, { -14923, 10, -4 }, { -9232, 10, -4 }, { -27152, 10, -4 }, { -21459, 10, -4 }, { -30419, 10, -4 }, { -16102, 10, -4 }, { 4981, 10, -4 }, { 14156, 10, -4 }, { 25418, 10, -4 }, { -10597, 10, -4 }, { -23545, 10, -4 }, { -10874, 10, -4 }, { 38255, 10, -4 }, { -141, 10, -4 }, { 12989, 10, -4 }, { 15168, 10, -4 }, { 31483, 10, -4 }, { -43226, 10, -4 }, { -43571, 10, -4 }, { -4682, 10, -3 }, { 57178, 10, -4 }, { 1069, 10, -3 }, { 14751, 10, -4 }, { -7321, 10, -4 }, { 1851, 10, -4 }, { -12521, 10, -4 }, { -2344, 10, -4 }, { -34135, 10, -4 }, { -24008, 10, -4 }, { -39943, 10, -4 } }, z { { 2232, 10, -4 }, { -1762, 10, -4 }, { 25015, 10, -4 }, { -47194, 10, -4 }, { 961, 10, -3 }, { -6792, 10, -4 }, { 42932, 10, -4 }, { 10152, 10, -4 }, { -24976, 10, -4 }, { -1161, 10, -4 }, { 44602, 10, -4 }, { -19112, 10, -4 }, { -24438, 10, -4 }, { -4033, 10, -4 }, { -14732, 10, -4 }, { 3155, 10, -4 }, { 463, 10, -3 }, { 2383, 10, -4 }, { -36903, 10, -4 }, { 17132, 10, -4 }, { 7754, 10, -4 }, { 3263, 10, -4 }, { -36117, 10, -4 }, { -3525, 10, -4 }, { 8694, 10, -4 }, { 6454, 10, -4 }, { -832, 10, -4 }, { 3795, 10, -3 }, { 7377, 10, -4 }, { 672, 10, -4 }, { -751, 10, -4 }, { -10718, 10, -4 }, { 7895, 10, -4 }, { -12039, 10, -4 }, { 6576, 10, -4 }, { -3393, 10, -4 }, { -25, 10, -1 }, { -33963, 10, -4 }, { -14864, 10, -4 }, { -17847, 10, -4 }, { -291, 10, -3 }, { 16516, 10, -4 }, { 21873, 10, -4 }, { 15, 10, -2 }, { -3724, 10, -3 }, { -26593, 10, -4 }, { -44193, 10, -4 }, { 11198, 10, -4 }, { 9471, 10, -4 }, { -2176, 10, -4 }, { -7867, 10, -4 }, { 5458, 10, -4 }, { -9191, 10, -4 }, { 4684, 10, -4 }, { 54281, 10, -4 }, { 40038, 10, -4 }, { -17472, 10, -4 }, { 15714, 10, -4 }, { -19789, 10, -4 }, { 13312, 10, -4 }, { -4417, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0339CC5A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1281343, 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 { 51787, 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 { "11578080 2 17559662945986738704", "12156800 1 14390188583113705429", "12422481 6 16845295986239417598", "13636023 51 17631714016074234689", "14674994 50 16235286772072540643", "15297060 5 17263005754054231985", "17909252 39 18340499910412427898", "18603816 31 17110466099460465382", "19319366 153 17824004263651893145", "23419403 2 17104187041376142024", "238 59 17480327968005058349", "25222932 49 18056765562119402047", "463206 1 18337685199374087763", "57527358 35 18196942059294601984", "6669772 16 17837775891038641188" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67897, 10, -2 }, { 774, 10, -2 }, { 52, 10, -1 }, { 416, 10, -2 }, { 1325, 10, -2 }, { 61, 10, -1 }, { -26, 10, -2 }, { -884, 10, -2 }, { 33, 10, -2 }, { -96, 10, -2 }, { -184, 10, -2 }, { -305, 10, -2 }, { -161, 10, -2 }, { -96, 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 { 1482356, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3641, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 123, 85, 73, 117, 64, 60, 12, 25, 145, 164, 107, 36, 106, 155, 71, 45, 86, 162, 76, 9, 134, 33, 46, 61, 80, 56, 138, 114, 160, 140, 52, 105, 141, 159, 83, 122, 77, 142, 51, 23, 129, 89, 65, 32, 143, 161, 102, 38, 75, 146, 111, 10, 139, 67, 97, 163, 115, 133, 62, 112, 158, 121, 53, 37, 132, 15, 96, 131, 35, 151, 101, 150, 72, 157, 118, 40, 43, 95, 41, 28, 70, 116, 55, 94, 100, 39, 110, 104, 7, 50, 90, 29, 84, 69, 93, 120, 24, 165, 59, 79, 78, 44, 58, 136, 34, 153, 31, 98, 148, 81, 42, 49, 11, 5, 8, 147, 108, 74, 54, 91, 66, 125, 20, 16, 113, 119, 63, 82, 156, 47, 19, 18, 87, 154, 57, 103, 127, 144, 17, 1, 128, 30, 109, 6, 88, 4, 27, 3, 130, 92, 26, 48, 124, 21, 22, 149, 135, 68, 137, 152, 13, 14, 126, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.26", "10 -0.49", "11 -0.8", "12 -0.05", "13 -0.05", "14 0.65", "15 0.46", "16 0.14", "17 -0.14", "18 0.1", "19 0.57", "2 -0.43", "20 0.28", "21 0.08", "22 -0.15", "23 0.06", "24 0.66", "25 -0.15", "26 0.09", "27 0.06", "28 0.78", "29 0.42", "3 -0.43", "30 0.42", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.1", "38 0.1", "4 -0.57", "44 0.15", "48 0.15", "5 -0.36", "52 0.06", "55 0.37", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "7 -0.57", "8 -0.57", "9 -0.36" } }, { 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 { 108, 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 { "10", "1 11 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 1 10 14 16 17 18 rings", "6 17 18 21 22 25 26 rings", "6 31 32 33 34 35 36 rings", "7 1 9 10 12 13 14 15 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }