PC-Compounds ::= { { id { id cid 70542151 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14 }, aid2 { 8, 13, 11, 4, 6, 8, 15, 5, 16, 17, 7, 18, 19, 11, 20, 21, 9, 22, 23, 10, 24, 25, 26, 12, 27, 14, 28, 14, 29, 30 }, order { single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 15, 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 }, conformers { { x { { -7329, 10, -4 }, { -32558, 10, -4 }, { 736, 10, -4 }, { 15013, 10, -4 }, { 24929, 10, -4 }, { -8545, 10, -4 }, { 39058, 10, -4 }, { -5487, 10, -4 }, { 49017, 10, -4 }, { -8888, 10, -4 }, { -21969, 10, -4 }, { -1454, 10, -3 }, { -12847, 10, -4 }, { -1659, 10, -3 }, { 1581, 10, -4 }, { 18659, 10, -4 }, { 14765, 10, -4 }, { 21814, 10, -4 }, { 24967, 10, -4 }, { -4104, 10, -4 }, { -9418, 10, -4 }, { 39133, 10, -4 }, { 42243, 10, -4 }, { 49418, 10, -4 }, { 59046, 10, -4 }, { 46301, 10, -4 }, { -7257, 10, -4 }, { -1734, 10, -3 }, { -14236, 10, -4 }, { -20979, 10, -4 } }, y { { -7698, 10, -4 }, { 21745, 10, -4 }, { 11134, 10, -4 }, { 11566, 10, -4 }, { 2562, 10, -4 }, { 21519, 10, -4 }, { 3981, 10, -4 }, { -2729, 10, -4 }, { -459, 10, -3 }, { -9459, 10, -4 }, { 21644, 10, -4 }, { -22104, 10, -4 }, { -20014, 10, -4 }, { -27555, 10, -4 }, { 13872, 10, -4 }, { 21912, 10, -4 }, { 87, 10, -2 }, { -7922, 10, -4 }, { 5231, 10, -4 }, { 315, 10, -2 }, { 19515, 10, -4 }, { 1054, 10, -4 }, { 14459, 10, -4 }, { -1674, 10, -4 }, { -3435, 10, -4 }, { -15181, 10, -4 }, { -5156, 10, -4 }, { -27702, 10, -4 }, { -23812, 10, -4 }, { -37394, 10, -4 } }, z { { -11963, 10, -4 }, { 5514, 10, -4 }, { 1434, 10, -4 }, { -4553, 10, -4 }, { 2934, 10, -4 }, { -5258, 10, -4 }, { -2742, 10, -4 }, { 473, 10, -4 }, { 4909, 10, -4 }, { 12099, 10, -4 }, { 77, 10, -3 }, { 1088, 10, -3 }, { -12751, 10, -4 }, { -1747, 10, -4 }, { 12051, 10, -4 }, { -4178, 10, -4 }, { -15144, 10, -4 }, { 2222, 10, -4 }, { 13571, 10, -4 }, { -4286, 10, -4 }, { -16008, 10, -4 }, { -13305, 10, -4 }, { -225, 10, -3 }, { 15452, 10, -4 }, { 681, 10, -4 }, { 4371, 10, -4 }, { 2192, 10, -3 }, { 19753, 10, -4 }, { -22819, 10, -4 }, { -2935, 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 "0434634700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 206969, 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 { 25372, 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 { "10610426 29 16340871044089661583", "10922049 32 18267591195415909689", "11322862 65 18338524023476305886", "11357001 24 18336270118928048904", "11578080 2 17201066248018644817", "15906896 17 18409171012841504387", "16945 1 18338252551599649001", "20361792 2 17980764053952258942", "20524608 308 18342174453683348364", "20711985 344 18339063999486071930", "20871998 184 18340779211961080596", "21524375 3 18266457603149046761", "22224240 67 18342181004041900953", "23402539 116 18343016731631070447", "23419403 2 15193566884338622771", "23532345 11 18337940294872253952", "23728640 28 18410569557415021002", "2748010 2 18051163339705538183", "366044 4 18269272370106526473", "474229 33 18410015390975798321", "69090 78 18338514132245899976", "7364860 26 17475514971902968941", "81228 2 18264191677187873137", "81539 233 17974850562659370293" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27815, 10, -2 }, { 574, 10, -2 }, { 31, 10, -1 }, { 109, 10, -2 }, { 1001, 10, -2 }, { 8, 10, -2 }, { 5, 10, -2 }, { -19, 10, -2 }, { -85, 10, -2 }, { -375, 10, -2 }, { 4, 10, -2 }, { -42, 10, -2 }, { 48, 10, -2 }, { -44, 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 { 552536, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1611, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 293, 94, 252, 301, 211, 202, 13, 99, 185, 307, 162, 121, 208, 62, 183, 102, 111, 275, 218, 24, 19, 279, 128, 193, 198, 187, 67, 295, 142, 272, 256, 205, 237, 180, 168, 88, 273, 274, 284, 86, 268, 263, 118, 175, 120, 161, 287, 152, 271, 39, 167, 48, 194, 37, 250, 257, 109, 8, 50, 199, 174, 130, 286, 151, 290, 26, 132, 172, 163, 192, 122, 294, 278, 258, 69, 145, 119, 82, 300, 25, 179, 124, 65, 298, 59, 234, 251, 215, 36, 40, 223, 280, 225, 267, 177, 264, 299, 289, 103, 291, 227, 201, 253, 260, 45, 66, 303, 249, 106, 144, 160, 165, 292, 219, 246, 285, 157, 238, 68, 31, 143, 304, 105, 306, 305, 277, 107, 200, 182, 203, 241, 91, 60, 54, 248, 196, 229, 247, 186, 262, 74, 265, 57, 236, 166, 230, 197, 126, 228, 240, 297, 150, 61, 93, 176, 188, 27, 222, 170, 220, 101, 16, 41, 244, 34, 156, 53, 296, 113, 42, 154, 14, 210, 269, 239, 85, 147, 141, 9, 123, 233, 89, 73, 242, 92, 52, 171, 32, 255, 214, 217, 97, 155, 77, 29, 209, 58, 70, 213, 131, 7, 204, 232, 276, 169, 2, 3, 84, 47, 104, 115, 266, 281, 140, 55, 138, 135, 33, 207, 235, 23, 184, 243, 191, 5, 259, 195, 181, 30, 173, 216, 146, 83, 153, 283, 136, 164, 87, 114, 149, 127, 178, 125, 212, 75, 78, 18, 261, 81, 100, 226, 158, 159, 133, 6, 288, 22, 98, 112, 51, 28, 134, 76, 11, 80, 35, 46, 110, 302, 20, 15, 95, 129, 72, 17, 270, 64, 206, 44, 10, 4, 245, 116, 63, 231, 71, 139, 254, 148, 117, 79, 189, 96, 137, 12, 224, 90, 43, 49, 21, 221, 108, 282, 38, 56, 190 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.62", "10 -0.15", "11 0.36", "12 -0.15", "13 0.16", "14 -0.15", "2 -0.56", "27 0.15", "28 0.15", "29 0.15", "3 0.14", "30 0.15", "6 0.2", "8 0.17" } }, { 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 { 5, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 9 hydrophobe", "5 3 4 5 6 7 hydrophobe", "6 1 8 10 12 13 14 rings" } } }, count { heavy-atom 14, 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 2 } } }