PC-Compounds ::= { { id { id cid 70634767 }, 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 }, element { o, o, o, o, 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, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 10, 13, 10, 16, 54, 21, 55, 6, 7, 9, 26, 8, 27, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 12, 36, 18, 19, 14, 17, 15, 16, 20, 37, 38, 22, 21, 39, 40, 41, 42, 43, 44, 45, 23, 46, 22, 47, 24, 25, 48, 49, 50, 51, 52, 53 }, order { 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, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 26, parity any, 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 }, conformers { { x { { -7348, 10, -4 }, { 13, 10, -2 }, { -37868, 10, -4 }, { -50176, 10, -4 }, { 26879, 10, -4 }, { 40513, 10, -4 }, { 15312, 10, -4 }, { 45055, 10, -4 }, { 25104, 10, -4 }, { 2494, 10, -4 }, { 47214, 10, -4 }, { 41249, 10, -4 }, { -19561, 10, -4 }, { -22531, 10, -4 }, { -12581, 10, -4 }, { -3479, 10, -3 }, { -28848, 10, -4 }, { 4392, 10, -3 }, { 30983, 10, -4 }, { -5543, 10, -4 }, { -41106, 10, -4 }, { -44077, 10, -4 }, { -5177, 10, -4 }, { 2067, 10, -4 }, { -12483, 10, -4 }, { 26519, 10, -4 }, { 48221, 10, -4 }, { 40194, 10, -4 }, { 13446, 10, -4 }, { 17741, 10, -4 }, { 54645, 10, -4 }, { 38087, 10, -4 }, { 25609, 10, -4 }, { 15538, 10, -4 }, { 33029, 10, -4 }, { 54648, 10, -4 }, { -17565, 10, -4 }, { -4814, 10, -4 }, { -26477, 10, -4 }, { 51605, 10, -4 }, { 47402, 10, -4 }, { 34818, 10, -4 }, { 25108, 10, -4 }, { 23855, 10, -4 }, { 35879, 10, -4 }, { 16, 10, -4 }, { -53656, 10, -4 }, { -4975, 10, -4 }, { 9483, 10, -4 }, { 7335, 10, -4 }, { -5299, 10, -4 }, { -17882, 10, -4 }, { -19965, 10, -4 }, { -46747, 10, -4 }, { -46477, 10, -4 } }, y { { -1592, 10, -3 }, { -13806, 10, -4 }, { 20053, 10, -4 }, { -25003, 10, -4 }, { -22328, 10, -4 }, { -2257, 10, -3 }, { -21752, 10, -4 }, { -9043, 10, -4 }, { -34611, 10, -4 }, { -16668, 10, -4 }, { 1217, 10, -4 }, { 13197, 10, -4 }, { -11287, 10, -4 }, { 2342, 10, -4 }, { 12193, 10, -4 }, { 678, 10, -3 }, { -20477, 10, -4 }, { 22979, 10, -4 }, { 17835, 10, -4 }, { 19788, 10, -4 }, { -16039, 10, -4 }, { -241, 10, -3 }, { 33108, 10, -4 }, { 40042, 10, -4 }, { 4238, 10, -3 }, { -13543, 10, -4 }, { -2611, 10, -3 }, { -29919, 10, -4 }, { -31647, 10, -4 }, { -14841, 10, -4 }, { -1052, 10, -3 }, { -5613, 10, -4 }, { -4387, 10, -3 }, { -34478, 10, -4 }, { -35001, 10, -4 }, { -1576, 10, -4 }, { 18577, 10, -4 }, { 7189, 10, -4 }, { -31087, 10, -4 }, { 19274, 10, -4 }, { 3252, 10, -3 }, { 2475, 10, -3 }, { 26154, 10, -4 }, { 9932, 10, -4 }, { 21376, 10, -4 }, { 13613, 10, -4 }, { 967, 10, -4 }, { 45605, 10, -4 }, { 47024, 10, -4 }, { 32898, 10, -4 }, { 47578, 10, -4 }, { 49957, 10, -4 }, { 37686, 10, -4 }, { 2122, 10, -3 }, { -33962, 10, -4 } }, z { { 10793, 10, -4 }, { -10848, 10, -4 }, { 685, 10, -4 }, { -8745, 10, -4 }, { -2937, 10, -4 }, { 4348, 10, -4 }, { 7194, 10, -4 }, { 10013, 10, -4 }, { -11911, 10, -4 }, { 999, 10, -4 }, { -767, 10, -4 }, { -2237, 10, -4 }, { 5862, 10, -4 }, { 5784, 10, -4 }, { 11022, 10, -4 }, { 823, 10, -4 }, { 978, 10, -4 }, { -13316, 10, -4 }, { 7761, 10, -4 }, { 61, 10, -4 }, { -3982, 10, -4 }, { -4059, 10, -4 }, { -1893, 10, -4 }, { -1308, 10, -3 }, { 7455, 10, -4 }, { -9487, 10, -4 }, { -2632, 10, -4 }, { 12494, 10, -4 }, { 11519, 10, -4 }, { 15333, 10, -4 }, { 15137, 10, -4 }, { 17704, 10, -4 }, { -6078, 10, -4 }, { -17215, 10, -4 }, { -19464, 10, -4 }, { -8228, 10, -4 }, { 1836, 10, -3 }, { 16938, 10, -4 }, { 1072, 10, -4 }, { -20179, 10, -4 }, { -9232, 10, -4 }, { -19135, 10, -4 }, { 3746, 10, -4 }, { 10288, 10, -4 }, { 16889, 10, -4 }, { -6983, 10, -4 }, { -794, 10, -3 }, { -19347, 10, -4 }, { -9068, 10, -4 }, { -19494, 10, -4 }, { 13881, 10, -4 }, { 1654, 10, -4 }, { 13836, 10, -4 }, { -3109, 10, -4 }, { -7934, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435CD0F00000006" }, { 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 { 503696, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40604, 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 { "10498660 4 18337117860174488756", "10670039 82 18337966623474998012", "11135609 187 18120655992180932425", "11513181 2 18272098136834032878", "11578080 2 17459731654158018327", "12403260 363 18335415708858765570", "13140716 1 18336558109829389027", "14251764 38 18336548235477853692", "14790565 3 17908709423896167049", "15961568 22 18409168814372098116", "19930381 70 18338231682258852696", "20715895 44 18046054965670323861", "20775438 99 17690797269767434901", "20905425 154 18342181020778118812", "21623110 236 18410862053203797729", "22113638 7 18050564338055188148", "23227448 37 18196087738079539237", "23558518 356 18191873327316626872", "23559900 14 18057318379918040690", "338550 245 18118975693558382716", "463206 1 18266741474812324183", "474 4 18187364367876519618", "508706 21 18121218667419308036", "57527585 103 17678206899487945659", "9709674 26 18339086973503995690" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49101, 10, -2 }, { 976, 10, -2 }, { 521, 10, -2 }, { 112, 10, -2 }, { 193, 10, -2 }, { 381, 10, -2 }, { -12, 10, -2 }, { -328, 10, -2 }, { -105, 10, -2 }, { 44, 10, -2 }, { -11, 10, -1 }, { 45, 10, -2 }, { 14, 10, -2 }, { -102, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 989656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2875, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 6, 37, 112, 109, 82, 136, 139, 114, 2, 113, 25, 4, 48, 115, 27, 67, 121, 143, 64, 106, 92, 8, 117, 34, 79, 80, 73, 146, 86, 155, 132, 28, 56, 36, 95, 35, 111, 72, 137, 94, 59, 101, 53, 77, 7, 39, 85, 147, 99, 145, 144, 119, 65, 148, 151, 45, 18, 74, 11, 135, 157, 128, 102, 118, 110, 47, 98, 41, 57, 40, 108, 22, 60, 104, 152, 51, 122, 58, 134, 156, 127, 142, 83, 21, 153, 138, 107, 89, 149, 70, 26, 62, 71, 125, 15, 84, 141, 61, 29, 13, 38, 24, 54, 126, 5, 44, 63, 158, 120, 105, 16, 50, 76, 20, 69, 14, 133, 1, 66, 30, 49, 33, 154, 116, 159, 129, 123, 87, 97, 103, 31, 12, 17, 78, 81, 90, 19, 100, 3, 23, 93, 131, 55, 52, 96, 9, 75, 91, 130, 32, 88, 10, 124, 43, 150, 68, 140, 42, 46 } } } } }, 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 { "28", "1 -0.23", "10 0.66", "11 -0.29", "12 -0.28", "13 0.08", "14 -0.14", "15 0.28", "16 0.08", "17 -0.15", "18 0.14", "19 0.14", "2 -0.57", "20 -0.29", "21 0.08", "22 -0.15", "23 -0.28", "24 0.14", "25 0.14", "3 -0.53", "36 0.15", "39 0.15", "4 -0.53", "46 0.15", "47 0.15", "54 0.45", "55 0.45", "7 0.06", "8 0.14" } }, { 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 { 9, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 9 hydrophobe", "3 12 18 19 hydrophobe", "3 23 24 25 hydrophobe", "5 5 6 7 8 11 hydrophobe", "6 13 14 16 17 21 22 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }