PC-Compounds ::= { { id { id cid 55285 }, 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, 65, 66, 67 }, element { o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33 }, aid2 { 13, 17, 13, 18, 5, 6, 9, 7, 8, 10, 7, 34, 35, 8, 36, 37, 38, 39, 40, 41, 11, 42, 43, 14, 15, 44, 12, 45, 46, 13, 47, 48, 16, 19, 21, 20, 22, 23, 24, 18, 49, 50, 51, 52, 25, 53, 26, 54, 27, 55, 28, 56, 29, 57, 30, 58, 31, 59, 32, 60, 31, 61, 32, 62, 33, 63, 33, 64, 65, 66, 67 }, order { 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, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 5344, 10, -3 }, { 6528, 10, -3 }, { 3763, 10, -4 }, { -23658, 10, -4 }, { 352, 10, -4 }, { -7295, 10, -4 }, { -12605, 10, -4 }, { -20245, 10, -4 }, { 161, 10, -2 }, { -36002, 10, -4 }, { 28244, 10, -4 }, { 41279, 10, -4 }, { 53468, 10, -4 }, { -41551, 10, -4 }, { -46476, 10, -4 }, { 53102, 10, -4 }, { 63889, 10, -4 }, { 73691, 10, -4 }, { -48856, 10, -4 }, { -55621, 10, -4 }, { -3933, 10, -3 }, { -46933, 10, -4 }, { 53081, 10, -4 }, { 52783, 10, -4 }, { -53941, 10, -4 }, { -65222, 10, -4 }, { -44415, 10, -4 }, { -56534, 10, -4 }, { 52744, 10, -4 }, { 52444, 10, -4 }, { -5172, 10, -3 }, { -65678, 10, -4 }, { 52424, 10, -4 }, { -769, 10, -4 }, { 8212, 10, -4 }, { -4924, 10, -4 }, { -8832, 10, -4 }, { -1468, 10, -3 }, { -10963, 10, -4 }, { -18993, 10, -4 }, { -27742, 10, -4 }, { 16985, 10, -4 }, { 16162, 10, -4 }, { -33644, 10, -4 }, { 27672, 10, -4 }, { 28062, 10, -4 }, { 41892, 10, -4 }, { 41191, 10, -4 }, { 68085, 10, -4 }, { 59651, 10, -4 }, { 80385, 10, -4 }, { 79634, 10, -4 }, { -50671, 10, -4 }, { -55496, 10, -4 }, { -33835, 10, -4 }, { -39994, 10, -4 }, { 5344, 10, -3 }, { 5278, 10, -3 }, { -59635, 10, -4 }, { -72313, 10, -4 }, { -42723, 10, -4 }, { -5691, 10, -3 }, { 52754, 10, -4 }, { 52194, 10, -4 }, { -5569, 10, -3 }, { -7315, 10, -3 }, { 52165, 10, -4 } }, y { { 15585, 10, -4 }, { 12443, 10, -4 }, { 11453, 10, -4 }, { 2457, 10, -4 }, { -2804, 10, -4 }, { 19661, 10, -4 }, { -5751, 10, -4 }, { 16713, 10, -4 }, { 14253, 10, -4 }, { -348, 10, -4 }, { 10066, 10, -4 }, { 13108, 10, -4 }, { 8623, 10, -4 }, { -14173, 10, -4 }, { 10519, 10, -4 }, { -6426, 10, -4 }, { 25246, 10, -4 }, { 18822, 10, -4 }, { -21083, 10, -4 }, { 9615, 10, -4 }, { -19943, 10, -4 }, { 2139, 10, -3 }, { -15092, 10, -4 }, { -11556, 10, -4 }, { -33759, 10, -4 }, { 19578, 10, -4 }, { -32619, 10, -4 }, { 31355, 10, -4 }, { -28887, 10, -4 }, { -25352, 10, -4 }, { -39527, 10, -4 }, { 30448, 10, -4 }, { -34017, 10, -4 }, { -6005, 10, -4 }, { -8988, 10, -4 }, { 30297, 10, -4 }, { 17904, 10, -4 }, { -16452, 10, -4 }, { -3894, 10, -4 }, { 19978, 10, -4 }, { 2303, 10, -3 }, { 2505, 10, -3 }, { 9424, 10, -4 }, { -391, 10, -4 }, { -626, 10, -4 }, { 1535, 10, -3 }, { 23944, 10, -4 }, { 8584, 10, -4 }, { 27428, 10, -4 }, { 3441, 10, -3 }, { 25964, 10, -4 }, { 11105, 10, -4 }, { -16701, 10, -4 }, { 1467, 10, -4 }, { -14779, 10, -4 }, { 22198, 10, -4 }, { -11301, 10, -4 }, { -5141, 10, -4 }, { -39135, 10, -4 }, { 18903, 10, -4 }, { -37096, 10, -4 }, { 39804, 10, -4 }, { -35636, 10, -4 }, { -29353, 10, -4 }, { -49391, 10, -4 }, { 38209, 10, -4 }, { -44757, 10, -4 } }, z { { -10753, 10, -4 }, { 9205, 10, -4 }, { 3483, 10, -4 }, { 1732, 10, -4 }, { 4272, 10, -4 }, { 8569, 10, -4 }, { -3364, 10, -4 }, { 922, 10, -4 }, { 10803, 10, -4 }, { -557, 10, -3 }, { 2533, 10, -4 }, { 9926, 10, -4 }, { 187, 10, -3 }, { -2474, 10, -4 }, { -3649, 10, -4 }, { -353, 10, -4 }, { -9769, 10, -4 }, { -386, 10, -4 }, { -12144, 10, -4 }, { 6846, 10, -4 }, { 10031, 10, -4 }, { -12379, 10, -4 }, { 10577, 10, -4 }, { -13321, 10, -4 }, { -9308, 10, -4 }, { 861, 10, -3 }, { 12866, 10, -4 }, { -10612, 10, -4 }, { 8541, 10, -4 }, { -15356, 10, -4 }, { 3196, 10, -4 }, { -118, 10, -4 }, { -4425, 10, -4 }, { 14722, 10, -4 }, { -185, 10, -4 }, { 73, 10, -2 }, { 19306, 10, -4 }, { -2273, 10, -4 }, { -14072, 10, -4 }, { -9488, 10, -4 }, { 5797, 10, -4 }, { 12605, 10, -4 }, { 20661, 10, -4 }, { -16334, 10, -4 }, { 33, 10, -3 }, { -7083, 10, -4 }, { 1163, 10, -3 }, { 19919, 10, -4 }, { -19619, 10, -4 }, { -5524, 10, -4 }, { 4469, 10, -4 }, { -5397, 10, -4 }, { -21921, 10, -4 }, { 14002, 10, -4 }, { 17852, 10, -4 }, { -20701, 10, -4 }, { 20752, 10, -4 }, { -22082, 10, -4 }, { -16833, 10, -4 }, { 1681, 10, -3 }, { 22615, 10, -4 }, { -17426, 10, -4 }, { 17051, 10, -4 }, { -25451, 10, -4 }, { 5408, 10, -4 }, { 126, 10, -3 }, { -601, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000D7F500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 97361, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45717, 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 { "10462674 296 17045139157182879078", "10835480 77 18412539912353988468", "10906281 52 17844815798214612081", "11796584 16 18411415081840781042", "13533116 47 18130221554811980376", "1361 4 18411981373316038990", "13782708 43 17917142918403594367", "14118638 360 18338795723123482646", "15001296 14 18336543829179180626", "15183329 4 17560798801416853785", "15230672 131 18190457160714770147", "15352257 5 18341895211905242778", "1577012 14 18114178662197671352", "15876981 60 18113901615253323981", "19958102 18 18191578653810983493", "21279426 13 18340487776839269822", "21599406 157 18113614599377975894", "23081809 10 17967805085469472448", "23559900 14 18272359871961884497", "24771293 8 17894911893187116612", "25222932 49 18129944602451605166", "25269216 80 17749968754768034955", "3004659 81 18340769235606574744", "335507 130 18187373172184683160", "4073 2 18335422387200335114", "4435113 14 18342187660639991590", "4874694 18 18339631283420249296", "50009960 94 18191000375863640074", "513202 73 18339081601175212891", "6086070 43 16988834004157430585", "6698420 124 18199194988822421257", "99344 41 18408882941174796166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65742, 10, -2 }, { 2305, 10, -2 }, { 481, 10, -2 }, { 128, 10, -2 }, { 1485, 10, -2 }, { 329, 10, -2 }, { 13, 10, -2 }, { -238, 10, -2 }, { 235, 10, -2 }, { -45, 10, -1 }, { 38, 10, -2 }, { 22, 10, -2 }, { 26, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 141562, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 36, 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 { 2, 112, 137, 72, 79, 92, 6, 109, 93, 122, 147, 80, 145, 153, 123, 95, 136, 57, 73, 67, 163, 94, 126, 89, 76, 71, 59, 34, 135, 107, 50, 58, 162, 47, 78, 110, 64, 129, 104, 42, 96, 99, 139, 90, 36, 115, 155, 26, 157, 152, 11, 133, 9, 37, 117, 132, 125, 85, 127, 23, 98, 146, 148, 38, 134, 128, 60, 69, 141, 138, 74, 156, 21, 143, 82, 100, 124, 27, 22, 10, 164, 118, 87, 81, 88, 15, 113, 56, 160, 61, 91, 131, 86, 25, 140, 97, 116, 35, 101, 45, 142, 149, 106, 111, 52, 105, 159, 28, 114, 39, 48, 84, 46, 51, 5, 150, 63, 18, 120, 158, 151, 154, 103, 66, 75, 55, 62, 119, 32, 53, 20, 54, 102, 19, 77, 83, 68, 65, 41, 144, 121, 12, 130, 40, 43, 14, 70, 108, 44, 8, 30, 7, 31, 17, 16, 161, 33, 13, 24, 4, 29, 49, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "46", "1 -0.56", "10 0.56", "13 0.7", "14 -0.14", "15 -0.14", "16 -0.14", "17 0.28", "18 0.28", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.81", "5 0.27", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 0.27", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.27", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 102, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "5 1 2 13 17 18 rings", "6 14 19 21 25 27 31 rings", "6 15 20 22 26 28 32 rings", "6 16 23 24 29 30 33 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 33, 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 } } }