PC-Compound ::= { id { id cid 9548881 }, 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, o, o, 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, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23 }, aid2 { 8, 33, 9, 34, 15, 47, 22, 53, 22, 7, 8, 11, 24, 9, 12, 25, 10, 26, 10, 27, 28, 29, 13, 30, 31, 14, 32, 17, 35, 15, 36, 16, 37, 18, 38, 39, 20, 40, 19, 41, 42, 21, 43, 44, 22, 45, 46, 23, 48, 49, 50, 51, 52 }, 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, double, single, 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 } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 9, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 10, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 10, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 16, bottom 14, below 37, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 7, lbottom 32, right 14, rtop 36, rbottom 15, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 35, right 17, rtop 20, rbottom 40, 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 }, conformers { { x { { -33911, 10, -4 }, { -274, 10, -2 }, { 36366, 10, -4 }, { -41433, 10, -4 }, { -18971, 10, -4 }, { -17392, 10, -4 }, { -8815, 10, -4 }, { -21621, 10, -4 }, { -16806, 10, -4 }, { -22959, 10, -4 }, { -10677, 10, -4 }, { 524, 10, -3 }, { -6326, 10, -4 }, { 16107, 10, -4 }, { 30182, 10, -4 }, { 38731, 10, -4 }, { -13647, 10, -4 }, { 35709, 10, -4 }, { 43658, 10, -4 }, { -27898, 10, -4 }, { 41193, 10, -4 }, { -28555, 10, -4 }, { 49226, 10, -4 }, { -26422, 10, -4 }, { -8732, 10, -4 }, { -14118, 10, -4 }, { -1075, 10, -3 }, { -17186, 10, -4 }, { -33347, 10, -4 }, { -1891, 10, -4 }, { -17476, 10, -4 }, { 6601, 10, -4 }, { -36473, 10, -4 }, { -32309, 10, -4 }, { 3893, 10, -4 }, { 14874, 10, -4 }, { 3038, 10, -3 }, { 49346, 10, -4 }, { 37428, 10, -4 }, { -9094, 10, -4 }, { 37912, 10, -4 }, { 25016, 10, -4 }, { 41082, 10, -4 }, { 5436, 10, -3 }, { -33066, 10, -4 }, { -33176, 10, -4 }, { 31223, 10, -4 }, { 4393, 10, -3 }, { 30527, 10, -4 }, { 59962, 10, -4 }, { 46479, 10, -4 }, { 47325, 10, -4 }, { -41974, 10, -4 } }, y { { 10714, 10, -4 }, { 3423, 10, -3 }, { 3247, 10, -3 }, { -3887, 10, -3 }, { -41753, 10, -4 }, { 945, 10, -3 }, { 20172, 10, -4 }, { 1612, 10, -3 }, { 32961, 10, -4 }, { 31053, 10, -4 }, { -4077, 10, -4 }, { 21432, 10, -4 }, { -11421, 10, -4 }, { 20117, 10, -4 }, { 21403, 10, -4 }, { 8982, 10, -4 }, { -19848, 10, -4 }, { -2726, 10, -4 }, { -15395, 10, -4 }, { -23362, 10, -4 }, { -26884, 10, -4 }, { -35537, 10, -4 }, { -39229, 10, -4 }, { 7774, 10, -4 }, { 18162, 10, -4 }, { 1461, 10, -3 }, { 42068, 10, -4 }, { 36757, 10, -4 }, { 34491, 10, -4 }, { -3053, 10, -4 }, { -10518, 10, -4 }, { 23517, 10, -4 }, { 1563, 10, -3 }, { 42335, 10, -4 }, { -9554, 10, -4 }, { 18088, 10, -4 }, { 2358, 10, -3 }, { 11628, 10, -4 }, { 5852, 10, -4 }, { -24462, 10, -4 }, { 309, 10, -4 }, { -5111, 10, -4 }, { -18652, 10, -4 }, { -12978, 10, -4 }, { -25629, 10, -4 }, { -15109, 10, -4 }, { 40439, 10, -4 }, { -23769, 10, -4 }, { -29408, 10, -4 }, { -37098, 10, -4 }, { -42769, 10, -4 }, { -47326, 10, -4 }, { -46732, 10, -4 } }, z { { -20101, 10, -4 }, { 11123, 10, -4 }, { 8707, 10, -4 }, { 538, 10, -4 }, { -1028, 10, -4 }, { -2427, 10, -4 }, { 4537, 10, -4 }, { -15547, 10, -4 }, { 1649, 10, -4 }, { -12278, 10, -4 }, { -4461, 10, -4 }, { -519, 10, -4 }, { 7917, 10, -4 }, { 7228, 10, -4 }, { 2115, 10, -4 }, { 4976, 10, -4 }, { 15363, 10, -4 }, { -4422, 10, -4 }, { -1094, 10, -4 }, { 12321, 10, -4 }, { -1088, 10, -3 }, { 3354, 10, -4 }, { -7071, 10, -4 }, { 3631, 10, -4 }, { 15331, 10, -4 }, { -23399, 10, -4 }, { 2261, 10, -4 }, { -19651, 10, -4 }, { -12793, 10, -4 }, { -10965, 10, -4 }, { -10195, 10, -4 }, { -11107, 10, -4 }, { -28091, 10, -4 }, { 8938, 10, -4 }, { 11155, 10, -4 }, { 1784, 10, -3 }, { -8628, 10, -4 }, { 4025, 10, -4 }, { 1542, 10, -3 }, { 24086, 10, -4 }, { -14732, 10, -4 }, { -4052, 10, -4 }, { 9061, 10, -4 }, { -1019, 10, -4 }, { 21708, 10, -4 }, { 7449, 10, -4 }, { 6549, 10, -4 }, { -21026, 10, -4 }, { -11018, 10, -4 }, { -7135, 10, -4 }, { 2917, 10, -4 }, { -14186, 10, -4 }, { -5305, 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 "0091B45100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 324864, 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 { 60956, 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 { "10764073 3 17980795691029547281", "12553582 1 17612328732559899792", "15322534 239 16971409738508207510", "15422964 175 18122626316695705368", "20600515 1 13384373032309232282", "20775438 99 17980721035459959791", "21285901 2 17826502559590267791", "21344244 181 18339343211822418935", "23559900 14 18338783620375719136", "5309563 4 18124036994736397254", "621550 34 18053099807494699184", "6443956 14 17832709354342225035", "7399639 24 18126277795423356120", "81228 2 18041569164155228617", "9709674 26 18412256221316246612", "9981440 41 17626625583852270056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 868, 10, -2 }, { 661, 10, -2 }, { 134, 10, -2 }, { 1214, 10, -2 }, { 519, 10, -2 }, { 27, 10, -2 }, { 449, 10, -2 }, { 227, 10, -2 }, { -331, 10, -2 }, { -93, 10, -2 }, { -85, 10, -2 }, { -13, 10, -2 }, { 262, 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 { 870486, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2667, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 62, 46, 113, 76, 137, 125, 134, 28, 37, 54, 60, 123, 119, 108, 94, 115, 19, 92, 129, 106, 24, 93, 64, 88, 29, 66, 107, 141, 21, 135, 56, 131, 86, 38, 99, 95, 80, 4, 50, 96, 81, 13, 104, 127, 51, 36, 121, 101, 114, 70, 26, 40, 84, 34, 97, 138, 110, 22, 142, 130, 132, 69, 35, 79, 78, 83, 71, 116, 120, 39, 98, 72, 52, 44, 103, 85, 11, 109, 126, 12, 73, 112, 16, 90, 59, 49, 82, 122, 61, 41, 117, 133, 3, 27, 128, 25, 140, 10, 6, 17, 77, 42, 89, 91, 63, 68, 57, 18, 23, 105, 124, 48, 118, 8, 30, 32, 31, 136, 53, 33, 102, 74, 139, 20, 14, 111, 87, 67, 9, 58, 15, 47, 55, 100, 7, 65, 2, 5, 43, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "24", "1 -0.68", "11 0.14", "12 -0.29", "13 -0.29", "14 -0.29", "15 0.42", "17 -0.29", "2 -0.68", "20 0.2", "22 0.66", "3 -0.68", "32 0.15", "33 0.4", "34 0.4", "35 0.15", "36 0.15", "4 -0.65", "40 0.15", "47 0.4", "5 -0.57", "53 0.5", "7 0.14", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 22 anion", "4 16 18 19 21 hydrophobe", "5 6 7 8 9 10 rings" } } }, count { heavy-atom 23, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }