PC-Compounds ::= { { id { id cid 6435569 }, 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, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22 }, aid2 { 14, 15, 16, 23, 18, 47, 23, 6, 7, 24, 25, 9, 10, 26, 8, 27, 28, 11, 29, 30, 31, 32, 33, 34, 35, 36, 12, 13, 14, 37, 38, 39, 40, 41, 42, 16, 18, 17, 19, 21, 20, 20, 43, 44, 22, 45, 23, 46 }, order { single, single, single, single, single, single, double, 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, double, double, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 11, ltop 8, lbottom 13, right 12, rtop 37, rbottom 14, parity opposite, 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 { { 10444, 10, -4 }, { 6999, 10, -4 }, { 35908, 10, -4 }, { -6625, 10, -4 }, { -38633, 10, -4 }, { -46843, 10, -4 }, { -42986, 10, -4 }, { -34626, 10, -4 }, { -45968, 10, -4 }, { -42081, 10, -4 }, { -19989, 10, -4 }, { -9769, 10, -4 }, { -17177, 10, -4 }, { 4892, 10, -4 }, { 21496, 10, -4 }, { 20061, 10, -4 }, { 31125, 10, -4 }, { 34202, 10, -4 }, { 43903, 10, -4 }, { 45418, 10, -4 }, { 28975, 10, -4 }, { 16575, 10, -4 }, { 4701, 10, -4 }, { -39526, 10, -4 }, { -28034, 10, -4 }, { -5737, 10, -3 }, { -42454, 10, -4 }, { -53496, 10, -4 }, { -38868, 10, -4 }, { -35654, 10, -4 }, { -50961, 10, -4 }, { -35556, 10, -4 }, { -50894, 10, -4 }, { -48129, 10, -4 }, { -31619, 10, -4 }, { -42933, 10, -4 }, { -12274, 10, -4 }, { -8136, 10, -4 }, { -1637, 10, -3 }, { -25309, 10, -4 }, { 9611, 10, -4 }, { 7138, 10, -4 }, { 5276, 10, -3 }, { 55433, 10, -4 }, { 37567, 10, -4 }, { 1489, 10, -3 }, { 45424, 10, -4 } }, y { { -16139, 10, -4 }, { 9917, 10, -4 }, { -26888, 10, -4 }, { 27639, 10, -4 }, { -2218, 10, -4 }, { 1073, 10, -3 }, { -10839, 10, -4 }, { -23616, 10, -4 }, { 19662, 10, -4 }, { 18486, 10, -4 }, { -2117, 10, -3 }, { -25134, 10, -4 }, { -14042, 10, -4 }, { -23414, 10, -4 }, { -8489, 10, -4 }, { 4737, 10, -4 }, { 12719, 10, -4 }, { -13942, 10, -4 }, { 7226, 10, -4 }, { -6082, 10, -4 }, { 26484, 10, -4 }, { 31315, 10, -4 }, { 23061, 10, -4 }, { -8148, 10, -4 }, { 426, 10, -4 }, { 8052, 10, -4 }, { -5109, 10, -4 }, { -13691, 10, -4 }, { -29666, 10, -4 }, { -29649, 10, -4 }, { 15104, 10, -4 }, { 2167, 10, -3 }, { 2928, 10, -3 }, { 2749, 10, -3 }, { 21564, 10, -4 }, { 12352, 10, -4 }, { -30373, 10, -4 }, { -17605, 10, -4 }, { -3254, 10, -4 }, { -15737, 10, -4 }, { -33302, 10, -4 }, { -18417, 10, -4 }, { 13174, 10, -4 }, { -10204, 10, -4 }, { 32732, 10, -4 }, { 41577, 10, -4 }, { -28881, 10, -4 } }, z { { 7646, 10, -4 }, { -185, 10, -4 }, { 10113, 10, -4 }, { -5164, 10, -4 }, { 7775, 10, -4 }, { 9273, 10, -4 }, { -4133, 10, -4 }, { -5706, 10, -4 }, { -3111, 10, -4 }, { 21581, 10, -4 }, { -8666, 10, -4 }, { -828, 10, -4 }, { -21649, 10, -4 }, { -3227, 10, -4 }, { 4966, 10, -4 }, { 982, 10, -4 }, { -1797, 10, -4 }, { 6226, 10, -4 }, { -524, 10, -4 }, { 3481, 10, -4 }, { -5924, 10, -4 }, { -701, 10, -3 }, { -4118, 10, -4 }, { 16966, 10, -4 }, { 6759, 10, -4 }, { 10831, 10, -4 }, { -13446, 10, -4 }, { -281, 10, -3 }, { -13818, 10, -4 }, { 3404, 10, -4 }, { -1171, 10, -3 }, { -5841, 10, -4 }, { -1312, 10, -4 }, { 23092, 10, -4 }, { 20539, 10, -4 }, { 30613, 10, -4 }, { 8388, 10, -4 }, { -26653, 10, -4 }, { -1997, 10, -3 }, { -28799, 10, -4 }, { -3529, 10, -4 }, { -12689, 10, -4 }, { -2614, 10, -4 }, { 4422, 10, -4 }, { -81, 10, -2 }, { -10086, 10, -4 }, { 1041, 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 "006232F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 606819, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40627, 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 { "10708813 3 18411705421677625585", "10906281 52 18188779491408199280", "11578080 2 17631434826225964328", "12107183 9 18267583494729679827", "12422481 6 18055907702325696482", "12553582 1 18335971018028196910", "12633257 1 18337676317623578621", "12788726 201 17914908771031745327", "12978246 48 18341339894736590753", "14117953 113 17979634537883484693", "14251751 93 18201445826151390415", "14790565 3 18118410781116150356", "15042514 8 17759229701482070594", "15475509 8 18198925655517542854", "1601671 61 18413109450850181582", "17818456 19 18060143115340769899", "19930381 70 16680909476413901467", "20261772 1 18411137987371957664", "20739085 24 18335423430903709558", "21421861 104 18114450172923972618", "21427221 339 18341341032570172645", "21864079 5 18340773744710676167", "235170 7 13182730399920728395", "338550 245 18333735719046658380", "5895379 119 18060148660154306296", "6438718 38 18060131059299154447", "7064713 232 18059011666557896161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44985, 10, -2 }, { 1004, 10, -2 }, { 399, 10, -2 }, { 13, 10, -1 }, { 456, 10, -2 }, { 77, 10, -2 }, { -3, 10, -2 }, { 167, 10, -2 }, { -252, 10, -2 }, { 19, 10, -2 }, { 51, 10, -2 }, { 119, 10, -2 }, { 4, 10, -2 }, { -26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 929851, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2584, 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, 327, 225, 280, 261, 7, 210, 140, 257, 134, 14, 73, 326, 50, 248, 201, 296, 185, 161, 297, 172, 77, 147, 170, 94, 18, 306, 208, 76, 106, 128, 278, 93, 198, 314, 239, 55, 286, 30, 268, 124, 214, 293, 218, 59, 217, 54, 119, 46, 215, 102, 307, 61, 311, 9, 247, 148, 216, 188, 130, 101, 290, 49, 320, 144, 186, 154, 275, 136, 4, 206, 85, 324, 33, 62, 202, 42, 39, 237, 12, 184, 64, 224, 19, 114, 5, 282, 190, 259, 271, 34, 211, 227, 13, 253, 295, 223, 40, 155, 129, 90, 103, 45, 310, 277, 111, 254, 283, 229, 95, 273, 96, 183, 37, 193, 303, 235, 28, 284, 205, 31, 219, 197, 262, 143, 200, 250, 11, 123, 301, 181, 150, 232, 258, 125, 80, 318, 289, 118, 279, 267, 126, 26, 204, 127, 27, 294, 110, 25, 165, 133, 116, 276, 199, 209, 2, 226, 171, 88, 302, 149, 91, 231, 67, 58, 145, 266, 66, 78, 246, 107, 288, 52, 236, 220, 53, 192, 221, 285, 108, 44, 160, 178, 176, 244, 20, 249, 98, 89, 6, 242, 304, 100, 3, 174, 47, 157, 234, 298, 87, 175, 135, 29, 142, 10, 137, 138, 269, 321, 139, 292, 313, 291, 156, 245, 265, 41, 159, 309, 60, 8, 322, 299, 300, 233, 68, 84, 287, 15, 173, 38, 74, 243, 70, 162, 230, 35, 187, 180, 115, 194, 120, 122, 63, 179, 71, 305, 263, 308, 312, 32, 212, 51, 17, 131, 252, 191, 22, 272, 166, 264, 153, 152, 164, 69, 132, 56, 43, 57, 168, 113, 317, 83, 146, 105, 241, 207, 21, 24, 213, 75, 48, 112, 97, 16, 203, 121, 158, 109, 72, 169, 151, 81, 256, 316, 86, 189, 167, 325, 36, 228, 323, 238, 23, 196, 315, 260, 281, 92, 182, 104, 141, 274, 65, 255, 177, 79, 240, 319, 117, 251, 195, 82, 99, 270, 222, 163 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.36", "11 -0.28", "12 -0.29", "13 0.14", "14 0.42", "15 0.08", "16 0.08", "17 0.03", "18 0.08", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.18", "22 -0.14", "23 0.71", "3 -0.53", "37 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.45", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "8", "1 1 acceptor", "1 13 hydrophobe", "1 3 donor", "1 4 acceptor", "3 6 9 10 hydrophobe", "5 5 6 7 8 11 hydrophobe", "6 15 16 17 18 19 20 rings", "6 2 16 17 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }