PC-Compounds ::= { { id { id cid 53379204 }, 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, 48, 49, 50, 51, 52, 53, 54 }, element { o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 6, 19, 8, 47, 19, 24, 54, 24, 8, 11, 25, 9, 13, 16, 26, 12, 27, 10, 28, 29, 14, 30, 31, 15, 32, 33, 13, 18, 34, 17, 35, 36, 19, 21, 37, 38, 39, 20, 40, 41, 42, 43, 44, 22, 45, 46, 23, 48, 49, 50, 51, 24, 52, 53 }, order { single, single, single, single, double, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 7, above 9, top 13, bottom 16, below 26, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 6, bottom 12, below 27, parity any, type tetrahedral }, planar { left 12, ltop 8, lbottom 18, right 13, rtop 34, rbottom 7, parity opposite, type planar }, planar { left 15, ltop 11, lbottom 19, right 21, rtop 23, rbottom 48, parity same, 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, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 31079, 10, -4 }, { 19503, 10, -4 }, { 48055, 10, -4 }, { -1556, 10, -4 }, { 12588, 10, -4 }, { 16814, 10, -4 }, { -20429, 10, -4 }, { 13802, 10, -4 }, { -2605, 10, -3 }, { -25931, 10, -4 }, { 12372, 10, -4 }, { -1094, 10, -4 }, { -6142, 10, -4 }, { -34479, 10, -4 }, { 24768, 10, -4 }, { -20996, 10, -4 }, { -33748, 10, -4 }, { -9293, 10, -4 }, { 36234, 10, -4 }, { -42861, 10, -4 }, { 26043, 10, -4 }, { -42096, 10, -4 }, { 14594, 10, -4 }, { 8823, 10, -4 }, { 12581, 10, -4 }, { -26963, 10, -4 }, { 18955, 10, -4 }, { -36368, 10, -4 }, { -20336, 10, -4 }, { -29527, 10, -4 }, { -15628, 10, -4 }, { 10144, 10, -4 }, { 3615, 10, -4 }, { 79, 10, -3 }, { -31584, 10, -4 }, { -44929, 10, -4 }, { -17306, 10, -4 }, { -31296, 10, -4 }, { -14945, 10, -4 }, { -36225, 10, -4 }, { -23364, 10, -4 }, { -10771, 10, -4 }, { -19129, 10, -4 }, { -4232, 10, -4 }, { -40219, 10, -4 }, { -53235, 10, -4 }, { 17577, 10, -4 }, { 35895, 10, -4 }, { -31919, 10, -4 }, { -4878, 10, -3 }, { -4506, 10, -3 }, { 6664, 10, -4 }, { 18184, 10, -4 }, { -5603, 10, -4 } }, y { { -8043, 10, -4 }, { -31828, 10, -4 }, { 5032, 10, -4 }, { 2955, 10, -3 }, { 1175, 10, -3 }, { -887, 10, -3 }, { -20783, 10, -4 }, { -19372, 10, -4 }, { -7555, 10, -4 }, { 4304, 10, -4 }, { 5116, 10, -4 }, { -2121, 10, -3 }, { -19176, 10, -4 }, { 263, 10, -3 }, { 104, 10, -2 }, { -3164, 10, -3 }, { 14145, 10, -4 }, { -2525, 10, -3 }, { 2554, 10, -4 }, { 12812, 10, -4 }, { 20265, 10, -4 }, { 24694, 10, -4 }, { 28406, 10, -4 }, { 22069, 10, -4 }, { -1178, 10, -3 }, { -24048, 10, -4 }, { -16672, 10, -4 }, { -9198, 10, -4 }, { -4654, 10, -4 }, { 1315, 10, -3 }, { 66, 10, -2 }, { 1093, 10, -3 }, { 5396, 10, -4 }, { -16163, 10, -4 }, { -6541, 10, -4 }, { 1262, 10, -4 }, { -41205, 10, -4 }, { -33186, 10, -4 }, { -28984, 10, -4 }, { 23478, 10, -4 }, { 15171, 10, -4 }, { -16694, 10, -4 }, { -29207, 10, -4 }, { -33163, 10, -4 }, { 3698, 10, -4 }, { 11615, 10, -4 }, { -38328, 10, -4 }, { 22829, 10, -4 }, { 25988, 10, -4 }, { 23198, 10, -4 }, { 33925, 10, -4 }, { 29327, 10, -4 }, { 38457, 10, -4 }, { 25644, 10, -4 } }, z { { -17017, 10, -4 }, { -8513, 10, -4 }, { -8584, 10, -4 }, { 25971, 10, -4 }, { 26743, 10, -4 }, { -15172, 10, -4 }, { 14825, 10, -4 }, { -4544, 10, -4 }, { 20448, 10, -4 }, { 10696, 10, -4 }, { -11308, 10, -4 }, { -2189, 10, -4 }, { 10153, 10, -4 }, { -1906, 10, -4 }, { -5154, 10, -4 }, { 25612, 10, -4 }, { -11986, 10, -4 }, { -14164, 10, -4 }, { -10111, 10, -4 }, { -24209, 10, -4 }, { 3734, 10, -4 }, { -3367, 10, -3 }, { 8953, 10, -4 }, { 21391, 10, -4 }, { -24854, 10, -4 }, { 67, 10, -2 }, { 4761, 10, -4 }, { 23816, 10, -4 }, { 29369, 10, -4 }, { 1611, 10, -3 }, { 7805, 10, -4 }, { -20334, 10, -4 }, { -4823, 10, -4 }, { 18011, 10, -4 }, { -7134, 10, -4 }, { 1146, 10, -4 }, { 21739, 10, -4 }, { 29007, 10, -4 }, { 34355, 10, -4 }, { -6771, 10, -4 }, { -15387, 10, -4 }, { -20828, 10, -4 }, { -11568, 10, -4 }, { -19794, 10, -4 }, { -297, 10, -2 }, { -20868, 10, -4 }, { -1538, 10, -4 }, { 7559, 10, -4 }, { -37487, 10, -4 }, { -42206, 10, -4 }, { -28591, 10, -4 }, { 1453, 10, -4 }, { 11412, 10, -4 }, { 34008, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E808400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 255751, 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 { 50804, 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 { "12156800 1 14538811085615287649", "12403259 226 17981346777898687826", "12539773 59 15552511221370199515", "13773456 73 17096631121115371101", "14251764 3 18262502793605972917", "14957384 54 16805320011401637365", "17921350 177 18115573980475268832", "18219364 16 18127991881894285755", "19026451 147 17558233624173366533", "21285901 2 17190350511137531967", "21427221 339 15647316512506541049", "238 59 17916291896124081893", "3187 122 17610067033268778843", "35225 105 17387388311840661237", "3524813 1 18267041602821159643", "6438718 38 16767076595852832640", "7471813 234 17698147466080608614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46456, 10, -2 }, { 701, 10, -2 }, { 407, 10, -2 }, { 319, 10, -2 }, { 144, 10, -2 }, { 132, 10, -2 }, { 127, 10, -2 }, { -487, 10, -2 }, { -436, 10, -2 }, { 279, 10, -2 }, { 3, 10, -1 }, { 108, 10, -2 }, { -137, 10, -2 }, { 433, 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 { 918768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2779, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 109, 180, 30, 80, 256, 195, 51, 239, 278, 186, 114, 184, 31, 208, 203, 259, 254, 26, 269, 33, 14, 199, 236, 262, 220, 181, 247, 202, 243, 232, 100, 188, 8, 127, 98, 185, 113, 238, 156, 272, 91, 38, 117, 248, 242, 215, 224, 201, 43, 35, 69, 163, 72, 34, 221, 266, 276, 263, 53, 83, 285, 128, 287, 105, 261, 281, 153, 116, 230, 59, 21, 279, 164, 60, 289, 139, 159, 32, 283, 268, 92, 73, 39, 250, 193, 142, 13, 178, 76, 282, 288, 270, 255, 141, 197, 205, 12, 133, 246, 258, 143, 264, 94, 179, 79, 77, 65, 211, 231, 99, 110, 260, 17, 95, 86, 46, 257, 235, 244, 265, 29, 275, 167, 101, 50, 56, 155, 273, 10, 166, 36, 88, 102, 18, 223, 286, 218, 177, 118, 71, 112, 58, 107, 148, 42, 119, 229, 169, 152, 93, 129, 37, 209, 7, 176, 52, 216, 55, 120, 136, 140, 233, 103, 284, 67, 228, 191, 138, 245, 89, 97, 206, 207, 82, 214, 226, 78, 115, 146, 137, 16, 171, 144, 145, 108, 149, 189, 157, 252, 85, 200, 175, 24, 194, 123, 19, 187, 165, 54, 251, 90, 280, 196, 40, 2, 64, 151, 160, 274, 23, 121, 212, 173, 237, 172, 68, 57, 225, 131, 122, 130, 70, 170, 267, 104, 161, 124, 234, 192, 132, 5, 20, 61, 182, 44, 15, 81, 106, 240, 168, 222, 271, 241, 253, 213, 48, 74, 227, 84, 174, 22, 47, 190, 41, 75, 87, 96, 158, 217, 147, 154, 126, 150, 204, 6, 134, 45, 62, 198, 219, 135, 277, 27, 28, 111, 210, 3, 162, 125, 25, 11, 183, 49, 249, 4, 66, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.43", "11 0.14", "12 -0.28", "13 -0.29", "15 -0.12", "18 0.14", "19 0.71", "2 -0.68", "21 -0.29", "23 0.2", "24 0.66", "3 -0.57", "34 0.15", "4 -0.65", "47 0.4", "48 0.15", "5 -0.57", "54 0.5", "6 0.28", "7 0.14", "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 { 106, 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 { "10", "1 16 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 24 anion", "5 1 6 11 15 19 rings" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }