PC-Compounds ::= { { id { id cid 67417419 }, 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, n, n, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 26, 27, 27, 27, 28, 29, 29, 30 }, aid2 { 18, 26, 52, 31, 53, 31, 14, 18, 37, 11, 21, 38, 15, 25, 42, 21, 25, 17, 31, 50, 25, 30, 13, 20, 16, 18, 19, 23, 27, 17, 32, 33, 16, 22, 34, 35, 36, 24, 39, 26, 40, 29, 24, 41, 28, 43, 44, 28, 45, 46, 47, 48, 30, 49, 51 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 { { -24709, 10, -4 }, { 16193, 10, -4 }, { 9952, 10, -4 }, { -10041, 10, -4 }, { -5089, 10, -4 }, { 22682, 10, -4 }, { -24055, 10, -4 }, { -903, 10, -4 }, { 9834, 10, -4 }, { -10438, 10, -4 }, { 25449, 10, -4 }, { -26191, 10, -4 }, { 3412, 10, -3 }, { 3535, 10, -4 }, { -28684, 10, -4 }, { -21618, 10, -4 }, { 443, 10, -3 }, { -18828, 10, -4 }, { -37832, 10, -4 }, { 19425, 10, -4 }, { 11288, 10, -4 }, { -40325, 10, -4 }, { 36764, 10, -4 }, { -44897, 10, -4 }, { -11173, 10, -4 }, { 22072, 10, -4 }, { 40714, 10, -4 }, { 30744, 10, -4 }, { 1339, 10, -3 }, { 2045, 10, -4 }, { 2146, 10, -4 }, { -21, 10, -3 }, { 13416, 10, -4 }, { -13006, 10, -4 }, { 11014, 10, -4 }, { -5469, 10, -4 }, { -564, 10, -4 }, { 29668, 10, -4 }, { -41535, 10, -4 }, { 12748, 10, -4 }, { -45917, 10, -4 }, { -31185, 10, -4 }, { 4349, 10, -3 }, { -53953, 10, -4 }, { 33302, 10, -4 }, { 47962, 10, -4 }, { 4611, 10, -3 }, { 32838, 10, -4 }, { 23233, 10, -4 }, { 19901, 10, -4 }, { 27, 10, -2 }, { 10492, 10, -4 }, { 464, 10, -3 } }, y { { 35347, 10, -4 }, { 2475, 10, -4 }, { 594, 10, -3 }, { 14183, 10, -4 }, { 23135, 10, -4 }, { -17362, 10, -4 }, { -24084, 10, -4 }, { -2054, 10, -3 }, { 25493, 10, -4 }, { -4152, 10, -3 }, { -7087, 10, -4 }, { 12173, 10, -4 }, { 3315, 10, -4 }, { 34297, 10, -4 }, { -11749, 10, -4 }, { -26, 10, -4 }, { 36804, 10, -4 }, { 24397, 10, -4 }, { 12651, 10, -4 }, { -7371, 10, -4 }, { -25521, 10, -4 }, { -11272, 10, -4 }, { 13434, 10, -4 }, { 928, 10, -4 }, { -28952, 10, -4 }, { 2745, 10, -4 }, { 3869, 10, -4 }, { 13148, 10, -4 }, { -38227, 10, -4 }, { -45857, 10, -4 }, { 15232, 10, -4 }, { 43255, 10, -4 }, { 31961, 10, -4 }, { -298, 10, -4 }, { 45322, 10, -4 }, { 39111, 10, -4 }, { 14104, 10, -4 }, { -18546, 10, -4 }, { 2205, 10, -3 }, { -15487, 10, -4 }, { -20336, 10, -4 }, { -3129, 10, -3 }, { 21613, 10, -4 }, { 1297, 10, -4 }, { 3178, 10, -4 }, { -4274, 10, -4 }, { 1329, 10, -3 }, { 2106, 10, -3 }, { -42105, 10, -4 }, { 24964, 10, -4 }, { -55975, 10, -4 }, { -5383, 10, -4 }, { -145, 10, -3 } }, z { { -2803, 10, -4 }, { -40425, 10, -4 }, { 35487, 10, -4 }, { 28716, 10, -4 }, { -898, 10, -4 }, { 2818, 10, -4 }, { 1265, 10, -4 }, { 1949, 10, -4 }, { 24258, 10, -4 }, { 8996, 10, -4 }, { -6346, 10, -4 }, { -6066, 10, -4 }, { -2998, 10, -4 }, { 2254, 10, -4 }, { -377, 10, -3 }, { -1083, 10, -4 }, { 17214, 10, -4 }, { -3253, 10, -4 }, { -13737, 10, -4 }, { -18924, 10, -4 }, { 4882, 10, -4 }, { -11442, 10, -4 }, { -12229, 10, -4 }, { -16427, 10, -4 }, { 4214, 10, -4 }, { -28155, 10, -4 }, { 10398, 10, -4 }, { -24808, 10, -4 }, { 9838, 10, -4 }, { 11714, 10, -4 }, { 2936, 10, -3 }, { -281, 10, -3 }, { -1839, 10, -4 }, { 5488, 10, -4 }, { 19193, 10, -4 }, { 21309, 10, -4 }, { -1847, 10, -4 }, { 10093, 10, -4 }, { -17747, 10, -4 }, { -21708, 10, -4 }, { -13618, 10, -4 }, { 1887, 10, -4 }, { -9784, 10, -4 }, { -22412, 10, -4 }, { 18422, 10, -4 }, { 11423, 10, -4 }, { 11871, 10, -4 }, { -31954, 10, -4 }, { 12144, 10, -4 }, { 25481, 10, -4 }, { 15569, 10, -4 }, { -41027, 10, -4 }, { 39147, 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 "0404B54B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 927944, 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 { 60899, 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 { "10032420 55 18269538563695301684", "10708813 3 16899048665958684730", "11370993 70 18187074057587397239", "12156800 1 17467055780479102256", "13615921 28 17480268224972508950", "13617811 41 18261375747312673773", "14068700 675 17908686355172853434", "20600515 1 18340780341886035436", "20715895 44 17751060437339837565", "20764821 26 18120360214978359175", "22749437 52 18040999539901685967", "23419403 2 17410791558139361890", "3493558 16 18194954159209645186", "35225 105 16982129001414466753", "469060 322 17320184026220001571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5846, 10, -1 }, { 632, 10, -2 }, { 542, 10, -2 }, { 317, 10, -2 }, { 224, 10, -2 }, { 351, 10, -2 }, { 13, 10, -2 }, { -122, 10, -2 }, { -412, 10, -2 }, { 97, 10, -2 }, { 329, 10, -2 }, { -22, 10, -1 }, { -188, 10, -2 }, { 2, 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 { 1250714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3193, 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 { 2, 116, 17, 77, 66, 91, 158, 113, 94, 93, 149, 84, 125, 150, 127, 45, 157, 89, 119, 128, 110, 3, 142, 123, 79, 122, 137, 30, 135, 118, 68, 60, 145, 147, 28, 9, 117, 134, 80, 75, 46, 104, 141, 140, 105, 57, 111, 112, 95, 139, 155, 74, 98, 50, 81, 146, 37, 24, 12, 49, 43, 5, 14, 35, 120, 59, 114, 10, 15, 131, 115, 124, 76, 138, 102, 82, 1, 31, 36, 67, 132, 100, 130, 107, 58, 156, 33, 78, 108, 40, 23, 65, 121, 63, 96, 129, 38, 83, 85, 56, 109, 20, 136, 4, 159, 97, 152, 103, 72, 88, 62, 154, 151, 53, 144, 52, 90, 92, 32, 86, 39, 47, 7, 16, 143, 69, 87, 41, 133, 26, 126, 148, 8, 99, 61, 29, 25, 13, 101, 55, 71, 64, 51, 6, 11, 22, 70, 106, 54, 27, 73, 48, 18, 153, 34, 44, 21, 19, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 -0.62", "11 0.1", "12 0.09", "13 -0.14", "14 0.3", "15 0.1", "16 -0.15", "17 0.3", "18 0.54", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.41", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.72", "26 0.08", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.16", "31 0.78", "34 0.15", "37 0.37", "38 0.4", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.4", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.37", "51 0.15", "52 0.45", "53 0.5", "6 -0.6", "7 -0.6", "8 -0.62", "9 -0.73" } }, { 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 { "12", "1 1 acceptor", "1 2 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "1 9 donor", "3 3 4 31 anion", "4 7 8 10 25 cation", "6 11 13 20 23 26 28 rings", "6 12 15 16 19 22 24 rings", "6 8 10 21 25 29 30 rings" } } }, count { heavy-atom 31, 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 224 } } }