PC-Compounds ::= { { id { id cid 14726870 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 7, 27, 11, 17, 8, 11, 16, 19, 7, 8, 9, 20, 11, 21, 10, 22, 23, 24, 12, 13, 14, 25, 15, 26, 16, 28, 16, 29, 18, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 11, below 21, 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 }, conformers { { x { { 36086, 10, -4 }, { 19088, 10, -4 }, { 11106, 10, -4 }, { 27129, 10, -4 }, { -45475, 10, -4 }, { 16435, 10, -4 }, { 28802, 10, -4 }, { 7227, 10, -4 }, { 20071, 10, -4 }, { -6813, 10, -4 }, { 24971, 10, -4 }, { -12758, 10, -4 }, { -13244, 10, -4 }, { -25873, 10, -4 }, { -26359, 10, -4 }, { -32673, 10, -4 }, { 15222, 10, -4 }, { 8902, 10, -4 }, { -51844, 10, -4 }, { 11369, 10, -4 }, { 35526, 10, -4 }, { 25215, 10, -4 }, { 11051, 10, -4 }, { 26596, 10, -4 }, { -7558, 10, -4 }, { -8767, 10, -4 }, { 44354, 10, -4 }, { -30736, 10, -4 }, { -31085, 10, -4 }, { 24061, 10, -4 }, { 8005, 10, -4 }, { 5813, 10, -4 }, { 15935, 10, -4 }, { 15, 10, -3 }, { -52936, 10, -4 }, { -61945, 10, -4 }, { -46748, 10, -4 } }, y { { -12363, 10, -4 }, { 18134, 10, -4 }, { -22764, 10, -4 }, { 9851, 10, -4 }, { 4023, 10, -4 }, { -10398, 10, -4 }, { -3373, 10, -4 }, { -14898, 10, -4 }, { -2242, 10, -3 }, { -9847, 10, -4 }, { 8733, 10, -4 }, { -8532, 10, -4 }, { -6714, 10, -4 }, { -3822, 10, -4 }, { -2003, 10, -4 }, { -556, 10, -4 }, { 30246, 10, -4 }, { 39549, 10, -4 }, { 7156, 10, -4 }, { -3066, 10, -4 }, { -79, 10, -4 }, { -30209, 10, -4 }, { -26924, 10, -4 }, { -19353, 10, -4 }, { -1098, 10, -3 }, { -8074, 10, -4 }, { -7934, 10, -4 }, { -2704, 10, -4 }, { 267, 10, -4 }, { 35004, 10, -4 }, { 27953, 10, -4 }, { 4893, 10, -3 }, { 41785, 10, -4 }, { 34846, 10, -4 }, { -172, 10, -3 }, { 10662, 10, -4 }, { 15347, 10, -4 } }, z { { 3812, 10, -4 }, { -4071, 10, -4 }, { 9688, 10, -4 }, { 15887, 10, -4 }, { 356, 10, -3 }, { -10321, 10, -4 }, { -4434, 10, -4 }, { 1056, 10, -4 }, { -1912, 10, -3 }, { 173, 10, -3 }, { 3887, 10, -4 }, { 14066, 10, -4 }, { -10021, 10, -4 }, { 14686, 10, -4 }, { -94, 10, -2 }, { 2954, 10, -4 }, { 2495, 10, -4 }, { -7639, 10, -4 }, { -8817, 10, -4 }, { -16658, 10, -4 }, { -12441, 10, -4 }, { -13391, 10, -4 }, { -23401, 10, -4 }, { -27356, 10, -4 }, { 23276, 10, -4 }, { -19803, 10, -4 }, { 6385, 10, -4 }, { 24339, 10, -4 }, { -18896, 10, -4 }, { 6887, 10, -4 }, { 10415, 10, -4 }, { -2946, 10, -4 }, { -15729, 10, -4 }, { -12244, 10, -4 }, { -1514, 10, -3 }, { -6458, 10, -4 }, { -14006, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00E0B6D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 475977, 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 { 35534, 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 { "10366900 7 17822009813614058607", "104564 63 18122631552772295212", "108634 29 17832693587338395165", "11221954 11 18046632479667805161", "11543360 7 18131343103959104807", "11578080 2 12398246642804126559", "11640471 11 17631735009616121668", "12403259 327 17676476285144135993", "12633257 1 17823117077325715840", "13134695 92 18409725136948453454", "13583140 156 18187367636446897947", "14115302 16 16845288341334767319", "14250199 8 18343029899578761093", "15210252 30 17823999869262396700", "15238133 3 17969224447332273172", "17357779 13 18199188386724204116", "18186145 218 18338524041115240563", "20233049 118 17894632530784928684", "20621476 13 18337386158139547981", "20681677 76 18189903187332161515", "21041028 32 17828751855374871970", "21475661 188 18187070759733411469", "21524375 3 17692824000568019464", "22289505 5 18338794494736345677", "22889148 1 16684901236082245676", "22892500 29 18334011683569440727", "23419403 2 14213409262123240135", "23558518 356 18050839220020307126", "3060560 45 17989209226777231118", "3524813 1 18113329791485641725", "4409770 3 15969094903718891015", "474 4 18339920523555367337", "5939293 188 18336260245062524916", "81228 2 17977965487785518776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36166, 10, -2 }, { 7, 10, 0 }, { 314, 10, -2 }, { 147, 10, -2 }, { 829, 10, -2 }, { 369, 10, -2 }, { -2, 10, -2 }, { 92, 10, -2 }, { 49, 10, -2 }, { -32, 10, -1 }, { 82, 10, -2 }, { -1, 10, -2 }, { -48, 10, -2 }, { 74, 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 { 74107, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2095, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 244, 278, 89, 203, 210, 221, 274, 272, 145, 127, 282, 97, 279, 72, 283, 160, 10, 207, 198, 261, 62, 260, 172, 66, 132, 254, 143, 7, 225, 68, 83, 114, 167, 163, 269, 256, 216, 284, 187, 151, 34, 232, 15, 196, 92, 61, 22, 255, 113, 87, 8, 287, 252, 64, 103, 241, 189, 286, 159, 169, 206, 181, 28, 288, 280, 277, 117, 112, 5, 23, 237, 262, 73, 253, 208, 9, 263, 25, 70, 21, 204, 33, 26, 236, 258, 168, 11, 273, 53, 42, 94, 99, 177, 230, 222, 213, 161, 141, 197, 239, 193, 188, 165, 44, 48, 56, 58, 14, 16, 100, 192, 157, 50, 182, 129, 217, 57, 17, 104, 95, 164, 265, 259, 138, 120, 166, 205, 184, 18, 180, 121, 38, 243, 96, 271, 135, 6, 245, 71, 246, 116, 229, 209, 133, 158, 228, 13, 247, 52, 31, 268, 257, 174, 220, 191, 152, 270, 126, 131, 29, 27, 80, 150, 219, 4, 201, 106, 200, 227, 32, 85, 118, 24, 76, 149, 119, 67, 162, 212, 202, 199, 148, 233, 194, 86, 51, 41, 173, 178, 223, 69, 78, 234, 102, 248, 3, 134, 2, 250, 249, 88, 235, 110, 75, 130, 275, 176, 109, 186, 136, 285, 183, 45, 139, 154, 264, 30, 226, 43, 46, 128, 142, 137, 146, 147, 111, 185, 20, 77, 179, 55, 144, 59, 267, 218, 79, 19, 281, 175, 74, 266, 47, 93, 63, 242, 155, 65, 49, 36, 39, 251, 190, 240, 105, 107, 108, 60, 84, 35, 125, 215, 54, 156, 170, 90, 91, 123, 82, 140, 214, 124, 98, 211, 40, 289, 231, 153, 238, 37, 12, 115, 81, 195, 171, 122, 101, 276, 224 } } } } }, 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 -0.68", "10 0.09", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.28", "19 0.28", "2 -0.43", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.57", "4 -0.57", "5 -0.36", "6 0.06", "7 0.34", "8 0.42" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 9 hydrophobe", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }