PC-Compounds ::= { { id { id cid 51880868 }, 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 }, element { o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 13, 21, 16, 21, 12, 10, 12, 31, 6, 7, 9, 19, 8, 19, 12, 15, 28, 11, 29, 30, 14, 17, 14, 16, 32, 33, 34, 35, 18, 18, 36, 37, 20, 22, 23, 38, 39, 25, 40, 26, 41, 25, 26, 27, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 12, bottom 15, below 28, parity clockwise, 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, 42, 43, 44, 45, 46 }, conformers { { x { { 11484, 10, -4 }, { 10678, 10, -4 }, { -38283, 10, -4 }, { -30597, 10, -4 }, { -14712, 10, -4 }, { -5548, 10, -4 }, { -10051, 10, -4 }, { 3079, 10, -4 }, { -29508, 10, -4 }, { -33315, 10, -4 }, { -21765, 10, -4 }, { -33321, 10, -4 }, { -144, 10, -4 }, { -10581, 10, -4 }, { -33456, 10, -4 }, { -604, 10, -4 }, { -22236, 10, -4 }, { -11528, 10, -4 }, { 5445, 10, -4 }, { 18623, 10, -4 }, { 18293, 10, -4 }, { 20302, 10, -4 }, { 29769, 10, -4 }, { 44272, 10, -4 }, { 33126, 10, -4 }, { 42594, 10, -4 }, { 57983, 10, -4 }, { -34588, 10, -4 }, { -35676, 10, -4 }, { -42318, 10, -4 }, { -2644, 10, -3 }, { -1006, 10, -3 }, { -4421, 10, -3 }, { -3098, 10, -3 }, { -28168, 10, -4 }, { -30945, 10, -4 }, { -11849, 10, -4 }, { 27783, 10, -4 }, { 20429, 10, -4 }, { 1182, 10, -3 }, { 28744, 10, -4 }, { 34303, 10, -4 }, { 51203, 10, -4 }, { 61756, 10, -4 }, { 64907, 10, -4 }, { 58, 10, -1 } }, y { { -31868, 10, -4 }, { -42416, 10, -4 }, { 5818, 10, -4 }, { 2286, 10, -4 }, { 26191, 10, -4 }, { 1784, 10, -3 }, { 35917, 10, -4 }, { 33985, 10, -4 }, { 24717, 10, -4 }, { -11842, 10, -4 }, { -20082, 10, -4 }, { 10042, 10, -4 }, { -29282, 10, -4 }, { -2159, 10, -3 }, { 33201, 10, -4 }, { -35305, 10, -4 }, { -26238, 10, -4 }, { -33972, 10, -4 }, { 23121, 10, -4 }, { 1793, 10, -3 }, { -40192, 10, -4 }, { 4822, 10, -4 }, { 25983, 10, -4 }, { 7824, 10, -4 }, { -232, 10, -4 }, { 2093, 10, -3 }, { 2416, 10, -4 }, { 28431, 10, -4 }, { -14218, 10, -4 }, { -14057, 10, -4 }, { 6687, 10, -4 }, { -16894, 10, -4 }, { 32485, 10, -4 }, { 4374, 10, -3 }, { 29935, 10, -4 }, { -25026, 10, -4 }, { -38731, 10, -4 }, { -35408, 10, -4 }, { -49887, 10, -4 }, { -1717, 10, -4 }, { 36245, 10, -4 }, { -10471, 10, -4 }, { 27298, 10, -4 }, { -2229, 10, -4 }, { 10345, 10, -4 }, { -5071, 10, -4 } }, z { { -14363, 10, -4 }, { 7289, 10, -4 }, { 1347, 10, -3 }, { -8168, 10, -4 }, { -1986, 10, -4 }, { 3109, 10, -4 }, { -9941, 10, -4 }, { -10221, 10, -4 }, { 1063, 10, -4 }, { -8903, 10, -4 }, { -4273, 10, -4 }, { 3048, 10, -4 }, { -7782, 10, -4 }, { -12506, 10, -4 }, { 13176, 10, -4 }, { 4581, 10, -4 }, { 8359, 10, -4 }, { 12905, 10, -4 }, { -2333, 10, -4 }, { -157, 10, -4 }, { -4752, 10, -4 }, { 4308, 10, -4 }, { -2493, 10, -4 }, { 4107, 10, -4 }, { 6441, 10, -4 }, { -36, 10, -3 }, { 6382, 10, -4 }, { -7927, 10, -4 }, { -1934, 10, -3 }, { -3053, 10, -4 }, { -16326, 10, -4 }, { -22271, 10, -4 }, { 15116, 10, -4 }, { 11516, 10, -4 }, { 22201, 10, -4 }, { 14754, 10, -4 }, { 2264, 10, -3 }, { -207, 10, -3 }, { -9397, 10, -4 }, { 6178, 10, -4 }, { -5937, 10, -4 }, { 9891, 10, -4 }, { -2222, 10, -4 }, { -2782, 10, -4 }, { 9408, 10, -4 }, { 14377, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0317A3A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 557476, 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 { 45827, 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 { "11014199 57 17330274382415973730", "11513181 2 17988357079396038318", "12038231 1 18266175041629713942", "12553582 1 17547008993053206742", "12788726 201 18199192977896706109", "13122387 1 18411136960906487222", "13140716 1 18196378232935977537", "138480 1 17546446674233144034", "14081887 123 17767950297046851800", "14251757 5 18048612704979059796", "14279260 333 17895462731622277250", "14363568 33 17619080433960319185", "14647877 51 18125159330195028054", "14725015 67 18266731579482045899", "14866123 147 18410285896716837418", "16120349 306 18339631270382451736", "16719943 64 18409722989522983450", "20764821 26 17616241490779629526", "21344244 246 18266442249616650525", "22113638 7 18050835912625892527", "238918 7 18273497884098306374", "3027735 51 18341321254361832117", "338550 245 18336549314168740414", "5265222 85 18337967756761808364", "532947 4 18122342381140752997", "57091435 65 18120938300264851282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51313, 10, -2 }, { 779, 10, -2 }, { 661, 10, -2 }, { 117, 10, -2 }, { 926, 10, -2 }, { 256, 10, -2 }, { -2, 10, -2 }, { -262, 10, -2 }, { -167, 10, -2 }, { -313, 10, -2 }, { 3, 10, -2 }, { -64, 10, -2 }, { 24, 10, -2 }, { -73, 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 { 1118002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2811, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 204, 139, 79, 212, 274, 143, 51, 184, 185, 266, 146, 268, 11, 93, 244, 26, 168, 21, 47, 127, 8, 157, 242, 117, 227, 277, 234, 190, 3, 116, 145, 112, 180, 9, 216, 256, 236, 54, 225, 89, 97, 4, 262, 182, 264, 5, 76, 205, 165, 241, 27, 159, 152, 162, 75, 78, 132, 105, 134, 243, 87, 147, 2, 222, 16, 17, 186, 273, 108, 149, 14, 124, 136, 33, 48, 215, 46, 119, 121, 228, 267, 64, 207, 125, 226, 158, 219, 66, 23, 120, 103, 232, 160, 270, 86, 42, 61, 18, 137, 10, 188, 31, 126, 90, 239, 201, 41, 202, 144, 91, 213, 148, 263, 238, 15, 88, 118, 56, 101, 193, 107, 179, 254, 142, 55, 52, 235, 275, 240, 196, 257, 172, 100, 92, 250, 272, 122, 153, 113, 169, 197, 43, 35, 96, 81, 187, 53, 174, 19, 156, 32, 217, 194, 72, 73, 181, 57, 109, 161, 110, 98, 208, 209, 13, 224, 233, 38, 166, 260, 123, 28, 248, 94, 218, 154, 45, 198, 164, 95, 230, 130, 199, 251, 261, 203, 44, 12, 65, 30, 58, 24, 69, 80, 271, 195, 155, 135, 70, 237, 36, 63, 133, 176, 25, 259, 269, 220, 106, 252, 177, 34, 68, 22, 210, 37, 20, 82, 206, 247, 49, 211, 249, 39, 104, 255, 200, 189, 60, 6, 131, 192, 59, 245, 84, 114, 231, 178, 183, 102, 62, 265, 246, 141, 151, 129, 67, 253, 171, 85, 175, 7, 74, 167, 50, 276, 40, 229, 77, 99, 223, 170, 221, 71, 83, 128, 140, 214, 150, 111, 29, 258, 173, 138, 163, 191, 115 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 0.44", "11 -0.14", "12 0.57", "13 0.08", "14 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.46", "2 -0.36", "20 0.05", "21 0.56", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.14", "3 -0.57", "31 0.37", "32 0.15", "36 0.15", "37 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.58", "6 -0.71", "7 -0.42", "8 -0.23", "9 0.32" } }, { 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 { 66, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 6 8 19 cation", "5 1 2 13 16 21 rings", "5 5 6 7 8 19 rings", "6 11 13 14 16 17 18 rings", "6 20 22 23 24 25 26 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }