PC-Compounds ::= { { id { id cid 94403 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19 }, aid2 { 15, 18, 18, 5, 8, 20, 21, 6, 7, 22, 23, 7, 10, 9, 24, 25, 26, 11, 27, 28, 12, 13, 29, 30, 31, 14, 32, 34, 35, 36, 15, 33, 16, 17, 37, 38, 39, 40, 41, 42, 43, 44, 19, 45, 46, 47 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 3, lbottom 10, right 7, rtop 4, rbottom 26, parity any, type planar }, planar { left 9, ltop 6, lbottom 12, right 13, rtop 15, rbottom 33, parity any, 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 }, conformers { { x { { -30265, 10, -4 }, { -44325, 10, -4 }, { 26937, 10, -4 }, { 2084, 10, -3 }, { 27898, 10, -4 }, { 7047, 10, -4 }, { 20233, 10, -4 }, { 24757, 10, -4 }, { -3311, 10, -4 }, { 38802, 10, -4 }, { 11429, 10, -4 }, { -562, 10, -4 }, { -14231, 10, -4 }, { 8922, 10, -4 }, { -24683, 10, -4 }, { -4716, 10, -4 }, { 20263, 10, -4 }, { -40056, 10, -4 }, { -44977, 10, -4 }, { 3622, 10, -3 }, { 18885, 10, -4 }, { 24767, 10, -4 }, { 27662, 10, -4 }, { 3892, 10, -4 }, { 7743, 10, -4 }, { 1295, 10, -3 }, { 24909, 10, -4 }, { 33287, 10, -4 }, { 47585, 10, -4 }, { 35362, 10, -4 }, { 42343, 10, -4 }, { 2833, 10, -4 }, { -15841, 10, -4 }, { -9523, 10, -4 }, { 3484, 10, -4 }, { 6742, 10, -4 }, { -32593, 10, -4 }, { -20479, 10, -4 }, { -5796, 10, -4 }, { -12621, 10, -4 }, { -6324, 10, -4 }, { 18328, 10, -4 }, { 20902, 10, -4 }, { 30099, 10, -4 }, { -52804, 10, -4 }, { -49198, 10, -4 }, { -36762, 10, -4 } }, y { { -3741, 10, -4 }, { 87, 10, -2 }, { 8032, 10, -4 }, { -26843, 10, -4 }, { -3596, 10, -4 }, { -33377, 10, -4 }, { -14672, 10, -4 }, { 21646, 10, -4 }, { -23682, 10, -4 }, { -2439, 10, -4 }, { 22679, 10, -4 }, { -18218, 10, -4 }, { -19732, 10, -4 }, { 25148, 10, -4 }, { -10039, 10, -4 }, { 26048, 10, -4 }, { 27356, 10, -4 }, { 5481, 10, -4 }, { 11252, 10, -4 }, { 8445, 10, -4 }, { 6241, 10, -4 }, { -24441, 10, -4 }, { -34127, 10, -4 }, { -37387, 10, -4 }, { -41979, 10, -4 }, { -152, 10, -2 }, { 2933, 10, -3 }, { 2395, 10, -3 }, { 2544, 10, -4 }, { 3388, 10, -4 }, { -12134, 10, -4 }, { 21256, 10, -4 }, { -24134, 10, -4 }, { -1451, 10, -3 }, { -26096, 10, -4 }, { -10079, 10, -4 }, { -1549, 10, -3 }, { -2313, 10, -4 }, { 18558, 10, -4 }, { 24279, 10, -4 }, { 35979, 10, -4 }, { 36381, 10, -4 }, { 189, 10, -2 }, { 28779, 10, -4 }, { 1861, 10, -3 }, { 3325, 10, -4 }, { 16263, 10, -4 } }, z { { 722, 10, -3 }, { -6243, 10, -4 }, { 18196, 10, -4 }, { 107, 10, -4 }, { 8538, 10, -4 }, { -1309, 10, -4 }, { 8918, 10, -4 }, { 11447, 10, -4 }, { -6568, 10, -4 }, { -1825, 10, -4 }, { 4568, 10, -4 }, { -20334, 10, -4 }, { 255, 10, -4 }, { -8429, 10, -4 }, { -4246, 10, -4 }, { -14657, 10, -4 }, { -1809, 10, -3 }, { 4763, 10, -4 }, { 17689, 10, -4 }, { 24036, 10, -4 }, { 25441, 10, -4 }, { -9828, 10, -4 }, { 4647, 10, -4 }, { 8411, 10, -4 }, { -8078, 10, -4 }, { 17014, 10, -4 }, { 19289, 10, -4 }, { 5055, 10, -4 }, { 2431, 10, -4 }, { -10407, 10, -4 }, { -5444, 10, -4 }, { 11111, 10, -4 }, { 10088, 10, -4 }, { -25391, 10, -4 }, { -26788, 10, -4 }, { -1987, 10, -3 }, { -9518, 10, -4 }, { -10757, 10, -4 }, { -22569, 10, -4 }, { -7288, 10, -4 }, { -1897, 10, -3 }, { -24008, 10, -4 }, { -25024, 10, -4 }, { -13638, 10, -4 }, { 15632, 10, -4 }, { 23916, 10, -4 }, { 2287, 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 "000170C30000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 197284, 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 { 30492, 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 { "10382601 240 18335126605898493514", "10708813 3 18342733052866482473", "11244481 83 16952852516103057065", "12156800 1 14685861578990181340", "12422481 6 18193815099553844770", "12633257 1 17749100132160657603", "13402501 40 17903062340448819765", "13965767 371 18196342945236670050", "14251751 93 17759824914633382700", "1601671 61 18410860932269957386", "17859628 37 18410854330757770871", "19026451 147 9006497118342280321", "20621476 7 18267587905581509985", "23558518 356 18121775294738557034", "3524813 1 18198613350679934202", "474 4 18413386519327759147", "539174 4 18201430342609736825", "57100710 29 18055330664605049170", "7064713 232 18198606912693042432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37927, 10, -2 }, { 693, 10, -2 }, { 428, 10, -2 }, { 176, 10, -2 }, { 807, 10, -2 }, { 55, 10, -2 }, { -21, 10, -2 }, { -248, 10, -2 }, { 304, 10, -2 }, { -196, 10, -2 }, { -147, 10, -2 }, { -17, 10, -2 }, { -87, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 720521, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2339, 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 { 10, 25, 201, 149, 259, 244, 139, 216, 285, 116, 236, 191, 277, 125, 128, 166, 175, 106, 40, 288, 180, 275, 66, 270, 50, 197, 87, 156, 240, 136, 213, 89, 172, 220, 146, 210, 16, 120, 188, 138, 5, 160, 102, 8, 298, 205, 287, 204, 91, 229, 258, 212, 235, 131, 32, 92, 272, 96, 140, 155, 27, 173, 75, 184, 82, 176, 110, 164, 293, 117, 245, 214, 299, 209, 223, 18, 158, 42, 194, 218, 168, 254, 200, 65, 51, 130, 19, 265, 68, 252, 193, 70, 105, 263, 23, 217, 119, 34, 12, 33, 86, 165, 150, 199, 162, 261, 222, 115, 181, 226, 39, 69, 147, 192, 239, 6, 113, 48, 132, 11, 84, 268, 163, 178, 108, 103, 142, 129, 127, 266, 206, 190, 93, 53, 294, 126, 14, 13, 295, 94, 289, 114, 118, 3, 37, 71, 249, 183, 107, 232, 20, 269, 230, 196, 26, 247, 271, 291, 292, 121, 300, 95, 242, 64, 171, 76, 251, 111, 225, 211, 85, 157, 36, 74, 62, 241, 159, 187, 61, 49, 47, 282, 278, 54, 58, 296, 56, 186, 144, 177, 100, 234, 133, 203, 134, 67, 123, 233, 98, 80, 281, 145, 198, 90, 215, 185, 297, 257, 227, 250, 224, 207, 41, 143, 1, 264, 31, 43, 262, 154, 246, 22, 290, 45, 59, 228, 170, 72, 60, 253, 52, 46, 167, 78, 17, 44, 219, 55, 4, 283, 81, 148, 151, 153, 104, 35, 256, 284, 208, 286, 57, 63, 182, 112, 21, 30, 141, 73, 274, 101, 124, 99, 97, 77, 179, 88, 9, 38, 29, 169, 152, 174, 276, 248, 83, 79, 279, 195, 7, 243, 280, 109, 231, 161, 255, 273, 260, 122, 202, 221, 24, 137, 237, 189, 15, 238, 28, 267, 2, 135 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "10 0.14", "11 -0.29", "12 0.14", "13 -0.29", "14 -0.28", "15 0.42", "16 0.14", "17 0.14", "18 0.66", "19 0.06", "2 -0.57", "26 0.15", "3 0.14", "32 0.15", "33 0.15", "4 0.14", "5 -0.28", "6 0.14", "7 -0.29", "8 0.14", "9 -0.28" } }, { 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 { 9, 10, 0 } }, { 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 { "6", "1 10 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "3 14 16 17 hydrophobe", "4 3 5 8 11 hydrophobe", "4 4 6 7 9 hydrophobe" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }