PC-Compounds ::= { { id { id cid 3240712 }, 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 }, element { br, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 19, 6, 7, 9, 26, 10, 32, 14, 16, 13, 14, 29, 23, 38, 11, 12, 14, 13, 15, 16, 27, 28, 17, 19, 30, 18, 20, 31, 21, 22, 20, 33, 23, 34, 24, 35, 25, 25, 36, 37, 39, 40, 41 }, order { single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 14, 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, 38, 39, 40, 41 }, conformers { { x { { 5309, 10, -4 }, { 41333, 10, -4 }, { -41938, 10, -4 }, { -4002, 10, -3 }, { -14582, 10, -4 }, { 53965, 10, -4 }, { 40546, 10, -4 }, { -23183, 10, -4 }, { 34405, 10, -4 }, { -29939, 10, -4 }, { -19258, 10, -4 }, { -25883, 10, -4 }, { -15704, 10, -4 }, { -32005, 10, -4 }, { -13129, 10, -4 }, { -13659, 10, -4 }, { -609, 10, -3 }, { -137, 10, -4 }, { -3347, 10, -4 }, { 14, 10, -3 }, { 10511, 10, -4 }, { 115, 10, -3 }, { 23145, 10, -4 }, { 1378, 10, -3 }, { 24778, 10, -4 }, { 29814, 10, -4 }, { -24965, 10, -4 }, { -34006, 10, -4 }, { -22298, 10, -4 }, { -15949, 10, -4 }, { -3417, 10, -4 }, { -48658, 10, -4 }, { 7769, 10, -4 }, { 9244, 10, -4 }, { -6983, 10, -4 }, { 15077, 10, -4 }, { 34578, 10, -4 }, { 33725, 10, -4 }, { 33303, 10, -4 }, { 19973, 10, -4 }, { 29555, 10, -4 } }, y { { -34825, 10, -4 }, { -894, 10, -4 }, { -4146, 10, -4 }, { 11809, 10, -4 }, { 28867, 10, -4 }, { 1976, 10, -4 }, { -10924, 10, -4 }, { -4427, 10, -4 }, { 13983, 10, -4 }, { 1173, 10, -4 }, { -939, 10, -3 }, { 13816, 10, -4 }, { -12254, 10, -4 }, { 3927, 10, -4 }, { -16005, 10, -4 }, { 20439, 10, -4 }, { -2161, 10, -3 }, { 16528, 10, -4 }, { -25532, 10, -4 }, { -28308, 10, -4 }, { 17128, 10, -4 }, { 12473, 10, -4 }, { 13471, 10, -4 }, { 8816, 10, -4 }, { 9316, 10, -4 }, { -5405, 10, -4 }, { 11983, 10, -4 }, { 21206, 10, -4 }, { -4851, 10, -4 }, { -13858, 10, -4 }, { -23719, 10, -4 }, { 2882, 10, -4 }, { -35717, 10, -4 }, { 20287, 10, -4 }, { 12292, 10, -4 }, { 5679, 10, -4 }, { 6571, 10, -4 }, { 2126, 10, -3 }, { -14704, 10, -4 }, { -6943, 10, -4 }, { 2512, 10, -4 } }, z { { 23119, 10, -4 }, { -10048, 10, -4 }, { 6994, 10, -4 }, { -181, 10, -2 }, { -5881, 10, -4 }, { -16584, 10, -4 }, { 388, 10, -4 }, { -20262, 10, -4 }, { -4823, 10, -4 }, { 1732, 10, -4 }, { 1636, 10, -4 }, { 9161, 10, -4 }, { -11534, 10, -4 }, { -13316, 10, -4 }, { 12124, 10, -4 }, { 3016, 10, -4 }, { -14793, 10, -4 }, { 7984, 10, -4 }, { 9094, 10, -4 }, { -425, 10, -3 }, { -71, 10, -3 }, { 21072, 10, -4 }, { 394, 10, -3 }, { 2572, 10, -3 }, { 17156, 10, -4 }, { -22832, 10, -4 }, { 19877, 10, -4 }, { 8571, 10, -4 }, { -30346, 10, -4 }, { 22382, 10, -4 }, { -25084, 10, -4 }, { 6882, 10, -4 }, { -6528, 10, -4 }, { -11028, 10, -4 }, { 28211, 10, -4 }, { 36038, 10, -4 }, { 2097, 10, -3 }, { -12066, 10, -4 }, { -27378, 10, -4 }, { -18414, 10, -4 }, { -30342, 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 "0031730800000019" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 741492, 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 { 61005, 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 { "107951 10 18187654616869990242", "10863032 1 16153971492260882121", "12035759 4 17916284088295251981", "12156800 1 14499440417799174086", "12788726 201 17773614740835612984", "133893 2 17755287986207208881", "14251740 79 18129116545478106060", "14251745 187 18130219458461524064", "14251751 93 18267589005024916660", "15163728 17 17386843899077223573", "15415430 2 18341893025777263224", "15463212 79 17386850689583665258", "15664445 248 16236741941615634743", "16752209 62 18338217285407371465", "16945 1 17773864488714841065", "17357779 13 17703241667288437118", "18336668 15 17758653578705645434", "20600515 1 18049408682219838840", "20645476 183 17676201420174802067", "20691752 17 18336253635028254423", "20905425 154 18125718985317234931", "23419403 2 16903060951608182417", "23559900 14 17916297415637488880", "3411729 13 17623885351852041265", "35225 105 17968377973608172555", "484985 159 14042684733705008740", "513532 50 16841869934320461197", "5845 1 11458965573644552931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50555, 10, -2 }, { 676, 10, -2 }, { 331, 10, -2 }, { 243, 10, -2 }, { 487, 10, -2 }, { 222, 10, -2 }, { -27, 10, -2 }, { -184, 10, -2 }, { 396, 10, -2 }, { -5, 10, -1 }, { -132, 10, -2 }, { 81, 10, -2 }, { 53, 10, -2 }, { 34, 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 { 1076207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2882, 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 { 25, 596, 10, 502, 150, 15, 273, 575, 569, 96, 465, 583, 2, 271, 146, 517, 40, 658, 323, 545, 139, 91, 320, 29, 501, 432, 378, 157, 128, 75, 423, 244, 133, 19, 286, 5, 571, 603, 142, 333, 431, 503, 4, 136, 232, 225, 308, 49, 143, 618, 148, 493, 16, 159, 318, 443, 605, 13, 354, 464, 528, 416, 93, 70, 659, 46, 48, 331, 522, 655, 564, 233, 438, 63, 326, 11, 643, 177, 141, 427, 60, 330, 3, 82, 535, 123, 498, 547, 58, 485, 73, 629, 20, 112, 606, 277, 353, 9, 47, 453, 235, 72, 475, 241, 171, 527, 28, 109, 285, 482, 422, 41, 265, 34, 496, 304, 174, 122, 94, 76, 211, 191, 248, 79, 36, 190, 524, 275, 110, 240, 39, 42, 101, 31, 166, 52, 85, 43, 38, 209, 293, 6, 165, 469, 401, 361, 220, 65, 176, 184, 27, 44, 252, 617, 66, 350, 125, 97, 119, 197, 14, 400, 187, 22, 216, 186, 37, 147, 126, 12, 249, 80, 145, 67, 17, 107, 138, 173, 64, 7, 71, 35, 538, 74, 116, 183, 1, 625, 604, 192, 212, 221 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.11", "10 0.48", "11 -0.14", "12 0.06", "13 0.12", "14 0.57", "15 -0.15", "16 0.42", "17 -0.15", "18 0.09", "19 0.11", "2 1.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.2", "24 -0.15", "25 -0.15", "26 0.11", "29 0.37", "3 -0.68", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.42", "4 -0.57", "5 -0.57", "6 -0.65", "7 -0.65", "8 -0.55", "9 -0.76" } }, { 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 { 54, 10, -1 } }, { 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 { "12", "1 1 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 8 10 11 13 14 rings", "6 11 13 15 17 19 20 rings", "6 18 21 22 23 24 25 rings" } } }, count { heavy-atom 26, 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 4 } } }