PC-Compounds ::= { { id { id cid 51880867 }, 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 }, element { o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 13, 21, 16, 21, 12, 10, 12, 31, 6, 7, 9, 19, 8, 19, 12, 15, 28, 11, 29, 30, 14, 17, 14, 16, 32, 33, 34, 35, 18, 18, 36, 37, 20, 22, 23, 38, 39, 25, 40, 26, 41, 25, 26, 27, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 15, bottom 12, below 28, parity counterclockwise, 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 }, conformers { { x { { -14142, 10, -4 }, { -11646, 10, -4 }, { 38647, 10, -4 }, { 30778, 10, -4 }, { 15398, 10, -4 }, { 6103, 10, -4 }, { 10886, 10, -4 }, { -2275, 10, -4 }, { 30169, 10, -4 }, { 33128, 10, -4 }, { 21392, 10, -4 }, { 33749, 10, -4 }, { -1477, 10, -4 }, { 9074, 10, -4 }, { 34298, 10, -4 }, { -52, 10, -4 }, { 22847, 10, -4 }, { 12002, 10, -4 }, { -4809, 10, -4 }, { -18066, 10, -4 }, { -20528, 10, -4 }, { -28957, 10, -4 }, { -20087, 10, -4 }, { -43884, 10, -4 }, { -41865, 10, -4 }, { -32995, 10, -4 }, { -57686, 10, -4 }, { 35302, 10, -4 }, { 42113, 10, -4 }, { 35301, 10, -4 }, { 26722, 10, -4 }, { 7771, 10, -4 }, { 32003, 10, -4 }, { 45041, 10, -4 }, { 28972, 10, -4 }, { 32442, 10, -4 }, { 1308, 10, -3 }, { -24474, 10, -4 }, { -28887, 10, -4 }, { -277, 10, -2 }, { -11837, 10, -4 }, { -50268, 10, -4 }, { -34439, 10, -4 }, { -60179, 10, -4 }, { -58608, 10, -4 }, { -65068, 10, -4 } }, y { { -26514, 10, -4 }, { -42205, 10, -4 }, { 4351, 10, -4 }, { 1684, 10, -4 }, { 25622, 10, -4 }, { 1724, 10, -3 }, { 35705, 10, -4 }, { 34002, 10, -4 }, { 23814, 10, -4 }, { -12478, 10, -4 }, { -20559, 10, -4 }, { 9019, 10, -4 }, { -2669, 10, -3 }, { -18985, 10, -4 }, { 31786, 10, -4 }, { -3565, 10, -3 }, { -29713, 10, -4 }, { -37397, 10, -4 }, { 22897, 10, -4 }, { 17847, 10, -4 }, { -36372, 10, -4 }, { 24345, 10, -4 }, { 6443, 10, -4 }, { 8037, 10, -4 }, { 1944, 10, -3 }, { 1539, 10, -4 }, { 2792, 10, -4 }, { 27753, 10, -4 }, { -15023, 10, -4 }, { -14617, 10, -4 }, { 6448, 10, -4 }, { -11992, 10, -4 }, { 42418, 10, -4 }, { 30813, 10, -4 }, { 28293, 10, -4 }, { -30918, 10, -4 }, { -44463, 10, -4 }, { -44364, 10, -4 }, { -31623, 10, -4 }, { 33249, 10, -4 }, { 1116, 10, -4 }, { 24577, 10, -4 }, { -7372, 10, -4 }, { -4449, 10, -4 }, { -2114, 10, -4 }, { 10881, 10, -4 } }, z { { -12068, 10, -4 }, { 6051, 10, -4 }, { 13313, 10, -4 }, { -8383, 10, -4 }, { -1399, 10, -4 }, { 3402, 10, -4 }, { -899, 10, -3 }, { -9311, 10, -4 }, { 1591, 10, -4 }, { -9566, 10, -4 }, { -513, 10, -3 }, { 3051, 10, -4 }, { -7091, 10, -4 }, { -11528, 10, -4 }, { 13988, 10, -4 }, { 3257, 10, -4 }, { 5442, 10, -4 }, { 9739, 10, -4 }, { -1819, 10, -4 }, { 192, 10, -4 }, { -3697, 10, -4 }, { -5619, 10, -4 }, { 7966, 10, -4 }, { 412, 10, -3 }, { -3655, 10, -4 }, { 9931, 10, -4 }, { 6216, 10, -4 }, { -7272, 10, -4 }, { -3827, 10, -4 }, { -20093, 10, -4 }, { -16387, 10, -4 }, { -19719, 10, -4 }, { 12712, 10, -4 }, { 15869, 10, -4 }, { 22905, 10, -4 }, { 10411, 10, -4 }, { 17889, 10, -4 }, { -10076, 10, -4 }, { 1566, 10, -4 }, { -1173, 10, -3 }, { 12631, 10, -4 }, { -8249, 10, -4 }, { 15984, 10, -4 }, { -1604, 10, -4 }, { 15966, 10, -4 }, { 5992, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0317A3A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556529, 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 { 45827, 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 { "10316853 100 18337684082798011667", "104564 63 17693101077482498788", "1100329 8 18411418393413800158", "114674 6 18338801113349442328", "11513181 2 17844256335263388102", "12038231 1 18410295847470077951", "12422481 6 17978542993752664659", "12553582 1 17331693344530181549", "12788726 201 17404311088308608829", "13122387 1 18411136948042684335", "13140716 1 18340480192475651440", "13402501 40 18337679598482805020", "1361 2 18409449207001362233", "138480 1 17906452125774327419", "14117953 113 17549821088968511247", "14866123 147 18337655448789568066", "15338160 23 17551200280578206576", "16728300 4 17390766896446382898", "17138139 8 17485333963284608301", "19591789 44 18410578362008007991", "19930381 70 18192714445327649529", "20764821 26 18192438682657618175", "20905425 154 17832993745606933054", "21197605 99 18198628924748794799", "23558518 356 18123185976656698767", "23559900 14 17829609457148350661", "3052486 1 18193002727911907644", "3298306 158 18336546023828263101", "338550 245 18193282016734394791", "445580 102 17760650269855810415", "463206 1 18343018934896435293", "5309563 4 18266183820801524709", "6433294 58 17833269718714972997", "653340 110 17766269160768347384", "7226269 152 15888557477045710788", "9709674 26 17041200139563808183", "9896288 288 17046819752595242810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51313, 10, -2 }, { 782, 10, -2 }, { 636, 10, -2 }, { 114, 10, -2 }, { 815, 10, -2 }, { 267, 10, -2 }, { 6, 10, -2 }, { -267, 10, -2 }, { 151, 10, -2 }, { -315, 10, -2 }, { 18, 10, -2 }, { -41, 10, -2 }, { -2, 10, -2 }, { 86, 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 { 111834, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2809, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 193, 85, 243, 209, 262, 192, 222, 63, 230, 251, 121, 9, 18, 26, 238, 161, 77, 183, 54, 173, 16, 137, 185, 35, 258, 216, 17, 78, 96, 49, 25, 208, 260, 123, 105, 250, 97, 144, 176, 55, 254, 5, 174, 20, 3, 122, 264, 57, 33, 115, 159, 82, 261, 188, 170, 167, 248, 224, 219, 2, 142, 88, 197, 10, 247, 109, 48, 237, 68, 119, 198, 32, 4, 169, 103, 70, 136, 81, 21, 120, 134, 246, 132, 147, 228, 182, 42, 234, 112, 111, 214, 191, 40, 270, 141, 268, 13, 14, 125, 22, 27, 218, 50, 46, 256, 231, 180, 29, 229, 51, 133, 66, 79, 62, 189, 124, 217, 212, 110, 150, 98, 67, 181, 28, 140, 11, 240, 24, 263, 171, 253, 64, 178, 73, 266, 269, 220, 37, 255, 52, 232, 249, 12, 104, 60, 149, 107, 179, 129, 143, 41, 94, 99, 168, 106, 177, 39, 271, 31, 213, 267, 30, 203, 101, 201, 76, 195, 164, 160, 130, 186, 172, 38, 131, 86, 175, 145, 200, 36, 135, 92, 241, 71, 235, 239, 207, 83, 211, 223, 23, 34, 194, 118, 158, 100, 59, 91, 227, 252, 242, 128, 69, 95, 204, 90, 236, 89, 184, 15, 225, 155, 74, 47, 215, 45, 117, 154, 19, 87, 233, 7, 152, 75, 257, 114, 80, 259, 53, 6, 187, 162, 44, 65, 221, 138, 245, 165, 244, 163, 139, 190, 156, 153, 61, 272, 226, 166, 102, 196, 199, 8, 202, 108, 127, 146, 210, 113, 43, 84, 148, 265, 116, 205, 126, 93, 151, 56, 58, 157, 72, 206 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 0.44", "11 -0.14", "12 0.57", "13 0.08", "14 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.46", "2 -0.36", "20 0.05", "21 0.56", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.14", "3 -0.57", "31 0.37", "32 0.15", "36 0.15", "37 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.58", "6 -0.71", "7 -0.42", "8 -0.23", "9 0.32" } }, { 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 { 66, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 6 8 19 cation", "5 1 2 13 16 21 rings", "5 5 6 7 8 19 rings", "6 11 13 14 16 17 18 rings", "6 20 22 23 24 25 26 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }