PC-Compounds ::= { { id { id cid 70597686 }, 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 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 3, 8, 10, 8, 12, 4, 7, 15, 5, 16, 17, 6, 18, 19, 9, 20, 21, 22, 23, 24, 11, 13, 25, 26, 12, 27, 14, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 7, 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, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -1218, 10, -3 }, { -25017, 10, -4 }, { -4344, 10, -4 }, { 10741, 10, -4 }, { 17278, 10, -4 }, { 32228, 10, -4 }, { -10236, 10, -4 }, { -19409, 10, -4 }, { 38686, 10, -4 }, { -13247, 10, -4 }, { -2047, 10, -3 }, { -21215, 10, -4 }, { 53474, 10, -4 }, { -26288, 10, -4 }, { -5648, 10, -4 }, { 12279, 10, -4 }, { 15797, 10, -4 }, { 12496, 10, -4 }, { 15848, 10, -4 }, { 37208, 10, -4 }, { 33642, 10, -4 }, { -5252, 10, -4 }, { -20926, 10, -4 }, { -9118, 10, -4 }, { 37511, 10, -4 }, { 33637, 10, -4 }, { -8439, 10, -4 }, { -10574, 10, -4 }, { -26747, 10, -4 }, { -24404, 10, -4 }, { 54965, 10, -4 }, { 57895, 10, -4 }, { 58888, 10, -4 }, { -3645, 10, -3 }, { -26702, 10, -4 }, { -20137, 10, -4 } }, y { { -5983, 10, -4 }, { 9941, 10, -4 }, { -14066, 10, -4 }, { -14836, 10, -4 }, { -1032, 10, -4 }, { -2264, 10, -4 }, { -2816, 10, -3 }, { 5385, 10, -4 }, { 11473, 10, -4 }, { -8858, 10, -4 }, { 11419, 10, -4 }, { 1107, 10, -4 }, { 10283, 10, -4 }, { 25589, 10, -4 }, { -8968, 10, -4 }, { -20456, 10, -4 }, { -20448, 10, -4 }, { 4652, 10, -4 }, { 4643, 10, -4 }, { -7649, 10, -4 }, { -8186, 10, -4 }, { -33686, 10, -4 }, { -27684, 10, -4 }, { -339, 10, -2 }, { 17362, 10, -4 }, { 1695, 10, -3 }, { -17401, 10, -4 }, { 12111, 10, -4 }, { 511, 10, -3 }, { 2372, 10, -4 }, { 473, 10, -3 }, { 2022, 10, -3 }, { 5115, 10, -4 }, { 25609, 10, -4 }, { 29692, 10, -4 }, { 32259, 10, -4 } }, z { { 2034, 10, -4 }, { 10684, 10, -4 }, { -8163, 10, -4 }, { -4972, 10, -4 }, { -3599, 10, -4 }, { -573, 10, -4 }, { -9508, 10, -4 }, { -297, 10, -4 }, { 1218, 10, -4 }, { 1535, 10, -3 }, { -13739, 10, -4 }, { 20475, 10, -4 }, { 4547, 10, -4 }, { -13457, 10, -4 }, { -17752, 10, -4 }, { 4327, 10, -4 }, { -12931, 10, -4 }, { 4456, 10, -4 }, { -12873, 10, -4 }, { -8727, 10, -4 }, { 8551, 10, -4 }, { -1754, 10, -3 }, { -11858, 10, -4 }, { -248, 10, -4 }, { -7953, 10, -4 }, { 9261, 10, -4 }, { 19902, 10, -4 }, { -18395, 10, -4 }, { -20135, 10, -4 }, { 30718, 10, -4 }, { 13863, 10, -4 }, { 5772, 10, -4 }, { -3441, 10, -4 }, { -937, 10, -3 }, { -23597, 10, -4 }, { -732, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04353C3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 56948, 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 { 25373, 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 { "11127187 94 11671780446735450924", "11221954 11 17973722467760592876", "12077114 3 18261106370646333844", "12173636 292 17703524232638169074", "122479 349 18113894910397508340", "13024252 1 16370999750166018595", "14251758 9 18340758253612654002", "14614273 12 18271809076565301254", "14817 1 8428643538077250299", "15061688 2 18042674014627690237", "15295992 7 17610631808203557569", "15342168 16 18129959908939756593", "18186145 218 18202293494045639974", "18219364 16 18342460352534688664", "18927931 339 11170178862242846656", "20361792 2 11819289883141098562", "20645477 56 18271530883465356614", "20871999 31 14045733803581058169", "21296965 12 18408608032739071967", "21650355 55 17314809583466302971", "2306618 200 18270958067592235234", "23402539 116 17749384897557005207", "27216 239 18261110794193779156", "4921388 177 12535352319898804844", "57265010 4 16660360398638508488", "59027123 10 15195571221464797816", "81228 2 18125172781352273270" } }, { 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 }, { 699, 10, -2 }, { 242, 10, -2 }, { 159, 10, -2 }, { 1301, 10, -2 }, { 41, 10, -2 }, { -59, 10, -2 }, { -484, 10, -2 }, { -108, 10, -2 }, { -165, 10, -2 }, { 132, 10, -2 }, { -168, 10, -2 }, { -11, 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 { 537606, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1722, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 168, 283, 167, 246, 270, 164, 266, 290, 186, 5, 111, 272, 14, 232, 239, 128, 237, 274, 188, 104, 251, 83, 123, 285, 147, 221, 219, 8, 295, 103, 131, 277, 176, 192, 189, 61, 159, 269, 265, 213, 236, 191, 143, 53, 234, 298, 203, 77, 19, 69, 253, 193, 36, 235, 271, 173, 212, 15, 268, 259, 254, 125, 156, 115, 145, 264, 257, 2, 291, 71, 207, 185, 174, 288, 284, 26, 29, 179, 34, 244, 3, 105, 200, 119, 84, 280, 62, 79, 65, 43, 49, 194, 95, 249, 227, 25, 183, 152, 275, 134, 32, 184, 56, 127, 293, 20, 297, 54, 267, 220, 255, 202, 161, 278, 126, 282, 177, 35, 16, 205, 64, 37, 96, 66, 67, 39, 230, 243, 154, 175, 42, 162, 47, 45, 153, 198, 247, 18, 6, 241, 181, 286, 263, 294, 82, 190, 163, 22, 195, 216, 214, 106, 187, 132, 210, 211, 110, 122, 48, 217, 30, 166, 231, 117, 109, 281, 245, 118, 142, 38, 248, 201, 112, 130, 296, 59, 289, 72, 273, 92, 223, 252, 133, 182, 158, 81, 155, 151, 89, 256, 287, 99, 240, 75, 260, 208, 40, 120, 225, 196, 28, 169, 113, 148, 41, 57, 93, 206, 171, 250, 4, 85, 150, 31, 80, 140, 204, 55, 226, 74, 114, 165, 136, 170, 222, 172, 12, 262, 87, 178, 86, 46, 138, 108, 70, 149, 91, 21, 101, 238, 180, 63, 11, 7, 51, 88, 60, 135, 261, 139, 233, 137, 94, 242, 73, 141, 146, 129, 44, 258, 76, 229, 52, 224, 292, 124, 215, 102, 24, 17, 100, 90, 13, 50, 144, 121, 218, 27, 199, 68, 23, 9, 33, 209, 157, 116, 197, 98, 10, 228, 97, 78, 58, 279, 107, 276, 160 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 0.05", "10 -0.3", "11 0.18", "12 0.08", "2 -0.57", "27 0.15", "3 0.26", "30 0.15", "8 0.01" } }, { 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 { 6, 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 13 hydrophobe", "1 14 hydrophobe", "3 1 2 8 cation", "4 4 5 6 9 hydrophobe", "5 1 2 8 10 12 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 } } }