PC-Compounds ::= { { id { id cid 8430 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 15, 19, 52, 20, 53, 15, 16, 17, 6, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 15, 35, 36, 14, 37, 38, 18, 39, 40, 19, 41, 42, 20, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { 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, 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 } }, 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 }, conformers { { x { { -34847, 10, -4 }, { -49631, 10, -4 }, { -56788, 10, -4 }, { -4783, 10, -3 }, { 28024, 10, -4 }, { 15661, 10, -4 }, { 41205, 10, -4 }, { 2483, 10, -4 }, { 53574, 10, -4 }, { -10266, 10, -4 }, { 66427, 10, -4 }, { -23077, 10, -4 }, { 78816, 10, -4 }, { 91666, 10, -4 }, { -35664, 10, -4 }, { -48551, 10, -4 }, { -60729, 10, -4 }, { 104008, 10, -4 }, { -48565, 10, -4 }, { -65914, 10, -4 }, { 27623, 10, -4 }, { 27808, 10, -4 }, { 1624, 10, -3 }, { 15646, 10, -4 }, { 41629, 10, -4 }, { 41347, 10, -4 }, { 2574, 10, -4 }, { 2056, 10, -4 }, { 52991, 10, -4 }, { 53747, 10, -4 }, { -10604, 10, -4 }, { -9758, 10, -4 }, { 66306, 10, -4 }, { 66894, 10, -4 }, { -22896, 10, -4 }, { -23222, 10, -4 }, { 78818, 10, -4 }, { 7846, 10, -3 }, { 91985, 10, -4 }, { 91838, 10, -4 }, { -4035, 10, -3 }, { -5763, 10, -3 }, { -59302, 10, -4 }, { -67915, 10, -4 }, { 104304, 10, -4 }, { 11308, 10, -3 }, { 10416, 10, -3 }, { -39441, 10, -4 }, { -57081, 10, -4 }, { -66994, 10, -4 }, { -75624, 10, -4 }, { -49684, 10, -4 }, { -60457, 10, -4 } }, y { { -16964, 10, -4 }, { 37104, 10, -4 }, { -2493, 10, -3 }, { 337, 10, -4 }, { 1592, 10, -4 }, { -5763, 10, -4 }, { -492, 10, -3 }, { 1074, 10, -4 }, { 283, 10, -3 }, { -5945, 10, -4 }, { -3673, 10, -4 }, { 1644, 10, -4 }, { 3873, 10, -4 }, { -2814, 10, -4 }, { -5943, 10, -4 }, { 13367, 10, -4 }, { -5693, 10, -4 }, { 4467, 10, -4 }, { 24659, 10, -4 }, { -14301, 10, -4 }, { 2041, 10, -4 }, { 1195, 10, -3 }, { -6521, 10, -4 }, { -16017, 10, -4 }, { -15147, 10, -4 }, { -5738, 10, -4 }, { 11285, 10, -4 }, { 2062, 10, -4 }, { 13166, 10, -4 }, { 3239, 10, -4 }, { -16, 10, -1 }, { -7324, 10, -4 }, { -3885, 10, -4 }, { -1408, 10, -3 }, { 11386, 10, -4 }, { 3116, 10, -4 }, { 4246, 10, -4 }, { 14233, 10, -4 }, { -13223, 10, -4 }, { -2997, 10, -4 }, { 1478, 10, -3 }, { 13834, 10, -4 }, { -11981, 10, -4 }, { 2154, 10, -4 }, { 4525, 10, -4 }, { -473, 10, -4 }, { 14838, 10, -4 }, { 24774, 10, -4 }, { 23759, 10, -4 }, { -851, 10, -3 }, { -18608, 10, -4 }, { 44064, 10, -4 }, { -3024, 10, -3 } }, z { { -9513, 10, -4 }, { 2003, 10, -4 }, { 9371, 10, -4 }, { -1141, 10, -4 }, { 2672, 10, -4 }, { -256, 10, -3 }, { -1638, 10, -4 }, { 1243, 10, -4 }, { 2962, 10, -4 }, { -3528, 10, -4 }, { -2206, 10, -4 }, { -6, 10, -4 }, { 2646, 10, -4 }, { -2232, 10, -4 }, { -4025, 10, -4 }, { 5354, 10, -4 }, { -442, 10, -3 }, { 285, 10, -3 }, { -4787, 10, -4 }, { 6953, 10, -4 }, { 13624, 10, -4 }, { -935, 10, -4 }, { -13487, 10, -4 }, { 1332, 10, -4 }, { 2309, 10, -4 }, { -12579, 10, -4 }, { -2779, 10, -4 }, { 12164, 10, -4 }, { -657, 10, -4 }, { 13918, 10, -4 }, { 855, 10, -4 }, { -14402, 10, -4 }, { -13171, 10, -4 }, { 1227, 10, -4 }, { -4954, 10, -4 }, { 10846, 10, -4 }, { 13609, 10, -4 }, { -937, 10, -4 }, { 1194, 10, -4 }, { -1319, 10, -3 }, { 12442, 10, -4 }, { 115, 10, -2 }, { -13286, 10, -4 }, { -7007, 10, -4 }, { 13792, 10, -4 }, { -767, 10, -4 }, { -649, 10, -4 }, { -10809, 10, -4 }, { -11612, 10, -4 }, { 16178, 10, -4 }, { 4319, 10, -4 }, { -4787, 10, -4 }, { 16644, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000020EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 129036, 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 { 30448, 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 { "100830 39 18413107234177935272", "10299344 5 18113335315456980210", "11315181 36 18040715870671102165", "12082328 90 18409446969064918742", "12091667 2 18272649056457131999", "13073987 5 18335702698315040707", "13885169 127 18410012126742247746", "14251764 18 17821726139899020282", "14251764 46 18114179752354278607", "14428016 248 17967821557581643428", "14729087 3 18341610387476591788", "14933364 13 18342175562206975340", "17093844 174 18410291402094407193", "20281389 69 18343862225696874712", "21150785 3 16660641878168649106", "21315763 28 18408323311199660612", "21792961 116 17704073963426071242", "22224240 67 17022618698466420970", "23521765 1 18341894104689708782", "33684 2 18334293176253528070", "59567204 34 18270962345190765168", "67123 10 18333732447156725998", "8209 1 18273214210340601742" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 389, 10, 0 }, { 3056, 10, -2 }, { 211, 10, -2 }, { 77, 10, -2 }, { 7072, 10, -2 }, { 184, 10, -2 }, { 1, 10, -2 }, { 121, 10, -2 }, { 26, 10, -1 }, { -718, 10, -2 }, { 18, 10, -2 }, { -52, 10, -2 }, { -14, 10, -2 }, { 71, 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 { 71529, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2454, 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, 62, 49, 116, 161, 118, 6, 133, 36, 83, 153, 87, 27, 79, 145, 174, 22, 168, 51, 122, 132, 176, 66, 98, 131, 70, 18, 57, 90, 107, 61, 175, 125, 110, 150, 114, 119, 82, 10, 105, 94, 15, 35, 37, 3, 91, 81, 138, 127, 46, 29, 115, 95, 7, 47, 146, 69, 147, 149, 9, 171, 148, 135, 45, 34, 112, 25, 21, 88, 60, 178, 96, 19, 31, 39, 109, 65, 165, 140, 139, 154, 129, 144, 64, 101, 30, 76, 33, 103, 14, 28, 160, 142, 92, 54, 181, 155, 48, 12, 102, 71, 67, 17, 121, 80, 4, 63, 68, 137, 85, 38, 141, 32, 89, 56, 77, 162, 78, 20, 40, 43, 169, 126, 99, 5, 84, 120, 53, 117, 173, 136, 59, 157, 16, 128, 156, 8, 152, 44, 143, 72, 163, 100, 164, 13, 123, 113, 75, 177, 50, 97, 172, 106, 23, 166, 159, 130, 24, 26, 74, 42, 180, 2, 73, 86, 104, 58, 167, 11, 111, 179, 158, 52, 55, 93, 124, 41, 108, 151, 134, 170 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.57", "12 0.06", "15 0.57", "16 0.3", "17 0.3", "19 0.28", "2 -0.68", "20 0.28", "3 -0.68", "4 -0.66", "52 0.4", "53 0.4" } }, { 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 { "6", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor" } } }, count { heavy-atom 20, 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 1 } } }