PC-Compounds ::= { { id { id cid 54639619 }, 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, 62, 63, 64 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 27, 9, 11, 14, 48, 16, 17, 10, 17, 46, 16, 18, 47, 17, 20, 51, 10, 14, 37, 12, 38, 13, 15, 39, 13, 40, 41, 44, 45, 16, 42, 43, 19, 49, 50, 21, 22, 27, 28, 24, 52, 25, 53, 24, 25, 26, 54, 55, 29, 30, 31, 32, 56, 34, 57, 35, 58, 33, 59, 33, 60, 61, 36, 62, 36, 63, 64 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 14, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 9, bottom 12, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 15, bottom 13, below 39, parity counterclockwise, 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, 62, 63, 64 }, conformers { { x { { 12757, 10, -4 }, { -45399, 10, -4 }, { -61717, 10, -4 }, { -37127, 10, -4 }, { 2395, 10, -4 }, { -16357, 10, -4 }, { -27874, 10, -4 }, { 3241, 10, -4 }, { -39849, 10, -4 }, { -25311, 10, -4 }, { -45936, 10, -4 }, { -23766, 10, -4 }, { -33271, 10, -4 }, { -48671, 10, -4 }, { -48713, 10, -4 }, { -3748, 10, -3 }, { -2896, 10, -4 }, { -16049, 10, -4 }, { -345, 10, -3 }, { 16685, 10, -4 }, { 5663, 10, -4 }, { -861, 10, -4 }, { 19953, 10, -4 }, { 17363, 10, -4 }, { 1084, 10, -3 }, { 32094, 10, -4 }, { 21137, 10, -4 }, { 25498, 10, -4 }, { 43647, 10, -4 }, { 32247, 10, -4 }, { 34404, 10, -4 }, { 38766, 10, -4 }, { 43219, 10, -4 }, { 55356, 10, -4 }, { 43953, 10, -4 }, { 55508, 10, -4 }, { -39954, 10, -4 }, { -22131, 10, -4 }, { -54368, 10, -4 }, { -14806, 10, -4 }, { -3198, 10, -3 }, { -57773, 10, -4 }, { -50553, 10, -4 }, { -44786, 10, -4 }, { -49387, 10, -4 }, { -19758, 10, -4 }, { -29343, 10, -4 }, { -67111, 10, -4 }, { -16365, 10, -4 }, { -16313, 10, -4 }, { -2571, 10, -4 }, { 3775, 10, -4 }, { -7837, 10, -4 }, { 24381, 10, -4 }, { 12708, 10, -4 }, { 22821, 10, -4 }, { 43702, 10, -4 }, { 23331, 10, -4 }, { 37869, 10, -4 }, { 45642, 10, -4 }, { 5355, 10, -3 }, { 64353, 10, -4 }, { 44074, 10, -4 }, { 64623, 10, -4 } }, y { { 31596, 10, -4 }, { 629, 10, -3 }, { 18372, 10, -4 }, { -3801, 10, -4 }, { 16801, 10, -4 }, { 15174, 10, -4 }, { -22896, 10, -4 }, { 22781, 10, -4 }, { 14404, 10, -4 }, { 10185, 10, -4 }, { -7769, 10, -4 }, { -4712, 10, -4 }, { -12917, 10, -4 }, { 14256, 10, -4 }, { -14835, 10, -4 }, { -12976, 10, -4 }, { 18172, 10, -4 }, { -23585, 10, -4 }, { -22745, 10, -4 }, { 26826, 10, -4 }, { -12438, 10, -4 }, { -32267, 10, -4 }, { -21177, 10, -4 }, { -11656, 10, -4 }, { -31483, 10, -4 }, { -20369, 10, -4 }, { 31182, 10, -4 }, { 26438, 10, -4 }, { -26851, 10, -4 }, { -13107, 10, -4 }, { 35151, 10, -4 }, { 30407, 10, -4 }, { 34763, 10, -4 }, { -26073, 10, -4 }, { -12328, 10, -4 }, { -18811, 10, -4 }, { 24648, 10, -4 }, { 14422, 10, -4 }, { -9657, 10, -4 }, { -8889, 10, -4 }, { -23649, 10, -4 }, { -10714, 10, -4 }, { -25531, 10, -4 }, { 21205, 10, -4 }, { 4319, 10, -4 }, { 15704, 10, -4 }, { -30379, 10, -4 }, { 18318, 10, -4 }, { -15732, 10, -4 }, { -33195, 10, -4 }, { 23325, 10, -4 }, { -4935, 10, -4 }, { -40385, 10, -4 }, { -3582, 10, -4 }, { -38993, 10, -4 }, { 23173, 10, -4 }, { -32554, 10, -4 }, { -7982, 10, -4 }, { 3854, 10, -3 }, { 30094, 10, -4 }, { 37848, 10, -4 }, { -31118, 10, -4 }, { -6666, 10, -4 }, { -18201, 10, -4 } }, z { { -28474, 10, -4 }, { 2393, 10, -4 }, { 21675, 10, -4 }, { -26143, 10, -4 }, { 18873, 10, -4 }, { 5446, 10, -4 }, { -16661, 10, -4 }, { -3812, 10, -4 }, { 12826, 10, -4 }, { 15644, 10, -4 }, { 5223, 10, -4 }, { 16141, 10, -4 }, { 11493, 10, -4 }, { 25322, 10, -4 }, { -7998, 10, -4 }, { -17988, 10, -4 }, { 7868, 10, -4 }, { -24937, 10, -4 }, { -16813, 10, -4 }, { -5537, 10, -4 }, { -19122, 10, -4 }, { -6955, 10, -4 }, { -1711, 10, -4 }, { -1157, 10, -3 }, { 596, 10, -4 }, { 6116, 10, -4 }, { -18017, 10, -4 }, { 5267, 10, -4 }, { 1752, 10, -4 }, { 18024, 10, -4 }, { -19693, 10, -4 }, { 3591, 10, -4 }, { -8888, 10, -4 }, { 9296, 10, -4 }, { 25568, 10, -4 }, { 21204, 10, -4 }, { 8883, 10, -4 }, { 25246, 10, -4 }, { 11965, 10, -4 }, { 20641, 10, -4 }, { 12563, 10, -4 }, { -1262, 10, -3 }, { -6401, 10, -4 }, { 32839, 10, -4 }, { 29833, 10, -4 }, { -411, 10, -3 }, { -9953, 10, -4 }, { 29764, 10, -4 }, { -32567, 10, -4 }, { -30202, 10, -4 }, { -12139, 10, -4 }, { -26753, 10, -4 }, { -5077, 10, -4 }, { -13516, 10, -4 }, { 8236, 10, -4 }, { 15214, 10, -4 }, { -7508, 10, -4 }, { 21562, 10, -4 }, { -29411, 10, -4 }, { 11993, 10, -4 }, { -10195, 10, -4 }, { 5898, 10, -4 }, { 34835, 10, -4 }, { 27076, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341BC0300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 872336, 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 { 60954, 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 { "10190108 129 17325216619985576083", "11513181 2 17846504712293917758", "11578080 2 17023180565159616822", "12156800 1 17060057107313383940", "12422481 6 18270675368439192632", "12608794 3 18336265635741872927", "13111901 51 18199449095455248353", "133893 2 18334296508504519661", "14017579 104 17131284458477889480", "14020679 6 17535447254831190757", "14117953 113 17984989189369627661", "14725015 67 16609141509242511251", "14840074 17 18270678649704633467", "15297060 5 17202230484687396582", "17627616 140 18267304412075782084", "17980427 23 18341049627323462811", "18336668 15 18272071799767298218", "20642791 178 18343027666470015739", "23559900 14 17487078681826237471", "244849 19 17022895761715231037", "469060 322 18191844766011409778", "474144 1 18341611580791353622", "513202 73 17903347114240521362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69517, 10, -2 }, { 1164, 10, -2 }, { 523, 10, -2 }, { 286, 10, -2 }, { 44, 10, -1 }, { 259, 10, -2 }, { 35, 10, -2 }, { -74, 10, -2 }, { -627, 10, -2 }, { -65, 10, -1 }, { 204, 10, -2 }, { 93, 10, -2 }, { 31, 10, -2 }, { -554, 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 { 1494589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3813, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 145, 77, 73, 86, 67, 63, 41, 98, 120, 38, 136, 109, 54, 115, 146, 71, 151, 128, 35, 33, 32, 22, 83, 60, 141, 143, 117, 80, 100, 56, 62, 130, 10, 4, 55, 150, 66, 24, 134, 39, 57, 72, 74, 91, 111, 58, 92, 87, 79, 97, 103, 94, 76, 125, 49, 31, 78, 112, 37, 122, 148, 34, 18, 5, 142, 61, 139, 114, 42, 9, 131, 82, 116, 36, 104, 89, 29, 19, 17, 129, 21, 15, 8, 121, 14, 30, 28, 124, 6, 70, 2, 138, 144, 140, 126, 25, 137, 133, 132, 106, 51, 45, 7, 11, 99, 102, 123, 75, 127, 52, 20, 65, 85, 69, 43, 108, 50, 88, 135, 113, 48, 105, 23, 101, 96, 119, 81, 118, 64, 110, 149, 59, 93, 3, 107, 16, 40, 90, 46, 27, 13, 44, 26, 95, 147, 47, 68, 84, 53, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.19", "10 0.44", "11 0.42", "12 -0.29", "13 -0.29", "14 0.28", "15 0.06", "16 0.57", "17 0.69", "18 0.44", "19 -0.14", "2 -0.56", "20 0.12", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.57", "40 0.15", "41 0.15", "46 0.37", "47 0.37", "48 0.4", "5 -0.57", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.73", "8 -0.55", "9 0.28" } }, { 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 { 118, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 19 21 22 23 24 25 rings", "6 2 9 10 11 12 13 rings", "6 20 27 28 31 32 33 rings", "6 26 29 30 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }