PC-Compounds ::= { { id { id cid 69953702 }, 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 }, element { o, o, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 10, 14, 16, 17, 14, 23, 33, 9, 11, 12, 18, 21, 50, 21, 29, 22, 29, 10, 34, 35, 15, 36, 13, 37, 38, 14, 39, 40, 16, 41, 42, 43, 44, 45, 46, 47, 20, 23, 24, 26, 48, 20, 21, 22, 49, 25, 25, 27, 28, 51, 52, 53, 54, 30, 55, 31, 56, 57, 32, 58, 32, 59, 60, 61, 62, 63 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 9, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 24, bottom 26, below 48, parity clockwise, 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 }, conformers { { x { { 45739, 10, -4 }, { -1253, 10, -4 }, { 48491, 10, -4 }, { -17428, 10, -4 }, { 35577, 10, -4 }, { -22676, 10, -4 }, { -41254, 10, -4 }, { -45805, 10, -4 }, { 40866, 10, -4 }, { 39278, 10, -4 }, { 34703, 10, -4 }, { 44115, 10, -4 }, { 22611, 10, -4 }, { 45869, 10, -4 }, { 45325, 10, -4 }, { 9611, 10, -4 }, { -12287, 10, -4 }, { -21487, 10, -4 }, { -26758, 10, -4 }, { -15463, 10, -4 }, { -30486, 10, -4 }, { -34978, 10, -4 }, { -2035, 10, -3 }, { -1164, 10, -3 }, { -31567, 10, -4 }, { -17708, 10, -4 }, { -731, 10, -4 }, { -13478, 10, -4 }, { -48355, 10, -4 }, { 8342, 10, -4 }, { -4406, 10, -4 }, { 6504, 10, -4 }, { -8922, 10, -4 }, { 51398, 10, -4 }, { 35335, 10, -4 }, { 28666, 10, -4 }, { 33436, 10, -4 }, { 43866, 10, -4 }, { 39425, 10, -4 }, { 54093, 10, -4 }, { 23343, 10, -4 }, { 22261, 10, -4 }, { 44107, 10, -4 }, { 40594, 10, -4 }, { 56094, 10, -4 }, { 8388, 10, -4 }, { 10026, 10, -4 }, { -31249, 10, -4 }, { -9392, 10, -4 }, { -18857, 10, -4 }, { -37769, 10, -4 }, { -8003, 10, -4 }, { -25159, 10, -4 }, { -1703, 10, -3 }, { 115, 10, -3 }, { -21926, 10, -4 }, { -57089, 10, -4 }, { 16878, 10, -4 }, { -583, 10, -3 }, { 1358, 10, -3 }, { -7471, 10, -4 }, { -13539, 10, -4 }, { 839, 10, -4 } }, y { { 8921, 10, -4 }, { -31437, 10, -4 }, { 22648, 10, -4 }, { -45592, 10, -4 }, { -10641, 10, -4 }, { 14543, 10, -4 }, { 12811, 10, -4 }, { -7695, 10, -4 }, { -14769, 10, -4 }, { -2832, 10, -4 }, { -22062, 10, -4 }, { -246, 10, -4 }, { -30684, 10, -4 }, { 11432, 10, -4 }, { -5627, 10, -4 }, { -22861, 10, -4 }, { -25588, 10, -4 }, { 28715, 10, -4 }, { -6341, 10, -4 }, { -12406, 10, -4 }, { 6795, 10, -4 }, { -13398, 10, -4 }, { -32678, 10, -4 }, { 32303, 10, -4 }, { -26575, 10, -4 }, { 34514, 10, -4 }, { 23997, 10, -4 }, { 43915, 10, -4 }, { 5097, 10, -4 }, { 27304, 10, -4 }, { 47223, 10, -4 }, { 38918, 10, -4 }, { -47703, 10, -4 }, { -1777, 10, -3 }, { -23185, 10, -4 }, { -39, 10, -3 }, { -18596, 10, -4 }, { -281, 10, -2 }, { 3629, 10, -4 }, { -4057, 10, -4 }, { -35141, 10, -4 }, { -39244, 10, -4 }, { 3067, 10, -4 }, { -1427, 10, -3 }, { -7486, 10, -4 }, { -19234, 10, -4 }, { -14318, 10, -4 }, { 33051, 10, -4 }, { -6907, 10, -4 }, { 9872, 10, -4 }, { -32285, 10, -4 }, { 3073, 10, -3 }, { 31872, 10, -4 }, { 4544, 10, -3 }, { 15018, 10, -4 }, { 50479, 10, -4 }, { 9634, 10, -4 }, { 20892, 10, -4 }, { 5627, 10, -3 }, { 41503, 10, -4 }, { -5847, 10, -3 }, { -43731, 10, -4 }, { -43018, 10, -4 } }, z { { 947, 10, -3 }, { -11199, 10, -4 }, { -8145, 10, -4 }, { 6499, 10, -4 }, { -7486, 10, -4 }, { -14537, 10, -4 }, { -205, 10, -4 }, { 11604, 10, -4 }, { 5487, 10, -4 }, { 14749, 10, -4 }, { -16581, 10, -4 }, { -13203, 10, -4 }, { -13107, 10, -4 }, { -3837, 10, -4 }, { 28446, 10, -4 }, { -14409, 10, -4 }, { -5546, 10, -4 }, { -13422, 10, -4 }, { -2904, 10, -4 }, { -8668, 10, -4 }, { -5604, 10, -4 }, { 6033, 10, -4 }, { 3289, 10, -4 }, { -25, 10, -2 }, { 8982, 10, -4 }, { -27035, 10, -4 }, { 62, 10, -4 }, { 5004, 10, -4 }, { 8184, 10, -4 }, { 10128, 10, -4 }, { 15068, 10, -4 }, { 17632, 10, -4 }, { 17752, 10, -4 }, { 4661, 10, -4 }, { 9773, 10, -4 }, { 16086, 10, -4 }, { -26924, 10, -4 }, { -16408, 10, -4 }, { -22324, 10, -4 }, { -15706, 10, -4 }, { -3127, 10, -4 }, { -19973, 10, -4 }, { 34998, 10, -4 }, { 33205, 10, -4 }, { 2767, 10, -3 }, { -24681, 10, -4 }, { -7542, 10, -4 }, { -10872, 10, -4 }, { -15779, 10, -4 }, { -2268, 10, -3 }, { 15876, 10, -4 }, { -30457, 10, -4 }, { -34623, 10, -4 }, { -26603, 10, -4 }, { -5752, 10, -4 }, { 3096, 10, -4 }, { 12707, 10, -4 }, { 12076, 10, -4 }, { 20906, 10, -4 }, { 25455, 10, -4 }, { 18979, 10, -4 }, { 26847, 10, -4 }, { 16136, 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 "042B68A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1163224, 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 { 55998, 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 { "10006869 2 17547859551993501785", "11595378 159 17748828497017513774", "11621639 254 12577440414441282273", "12788726 201 18335990804863324288", "13402501 40 18342459222678422630", "13561361 72 18336550417284167542", "13726171 33 18267317597884480600", "14251757 5 18409735079576242936", "14363568 33 17763476410060893048", "14725015 67 18196363723993028906", "150020 26 17908719658264221425", "161222 619 17987778813852846264", "19319366 153 17676754427268819795", "20764821 26 17836943200053613928", "21133410 62 16752991740216989736", "23536364 44 17125950603507873246", "23558518 356 17766559045312011852", "392239 28 18124887750505819603", "469060 322 17392801010306246869", "5776283 40 16609437917805706156", "6004065 56 18343294899725368125", "9543594 6 17332530579938482084" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63572, 10, -2 }, { 936, 10, -2 }, { 724, 10, -2 }, { 211, 10, -2 }, { 812, 10, -2 }, { 77, 10, -2 }, { 13, 10, -2 }, { -27, 10, -2 }, { 127, 10, -2 }, { -365, 10, -2 }, { 179, 10, -2 }, { 124, 10, -2 }, { 5, 10, -1 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1358529, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3505, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 24, 70, 51, 29, 18, 111, 98, 5, 66, 89, 31, 82, 90, 48, 27, 93, 6, 64, 3, 96, 104, 23, 99, 49, 94, 106, 15, 36, 73, 71, 78, 74, 35, 75, 113, 79, 57, 20, 39, 85, 50, 19, 72, 97, 32, 107, 112, 14, 46, 56, 11, 45, 87, 95, 81, 30, 13, 61, 108, 53, 59, 52, 42, 86, 12, 22, 92, 25, 63, 65, 76, 58, 67, 62, 69, 109, 16, 17, 101, 33, 41, 60, 83, 2, 102, 37, 55, 21, 91, 54, 84, 88, 7, 80, 34, 4, 8, 110, 77, 47, 43, 103, 40, 114, 105, 100, 44, 9, 26, 10, 28, 38, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.43", "10 0.28", "11 0.27", "12 0.33", "14 0.66", "16 0.28", "17 0.08", "18 0.51", "2 -0.36", "20 -0.15", "21 0.41", "22 0.31", "23 0.08", "24 -0.14", "25 -0.15", "27 -0.15", "28 -0.15", "29 0.47", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.36", "49 0.15", "5 -0.81", "50 0.4", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.87", "60 0.15", "7 -0.62", "8 -0.62", "9 0.27" } }, { 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 { 1, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "3 6 7 21 cation", "3 7 8 29 cation", "6 1 5 9 10 12 14 rings", "6 17 19 20 22 23 25 rings", "6 24 27 28 30 31 32 rings", "6 7 8 19 21 22 29 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }