PC-Compounds ::= { { id { id cid 9548885 }, 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, 55, 56 }, element { o, o, o, o, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 2, 12, 55, 24, 56, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 13, 31, 32, 11, 33, 11, 12, 34, 35, 36, 16, 37, 38, 39, 40, 15, 17, 41, 42, 18, 43, 44, 20, 45, 24, 46, 47, 21, 48, 21, 22, 49, 50, 23, 51, 52, 23, 53, 54 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 1, top 16, bottom 10, below 37, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 11, rtop 10, rbottom 36, parity same, type planar }, planar { left 16, ltop 12, lbottom 45, right 20, rtop 51, rbottom 23, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 48, right 21, rtop 19, rbottom 52, parity same, type planar }, planar { left 22, ltop 19, lbottom 53, right 23, rtop 20, rbottom 54, 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, 55, 56 }, conformers { { x { { -42593, 10, -4 }, { -47078, 10, -4 }, { -79, 10, -4 }, { 9786, 10, -4 }, { 4955, 10, -4 }, { 18352, 10, -4 }, { -7131, 10, -4 }, { 304, 10, -2 }, { -20206, 10, -4 }, { -23388, 10, -4 }, { -27472, 10, -4 }, { -28317, 10, -4 }, { 43723, 10, -4 }, { 18195, 10, -4 }, { 21992, 10, -4 }, { -2292, 10, -3 }, { 1075, 10, -3 }, { 29211, 10, -4 }, { 13612, 10, -4 }, { -11823, 10, -4 }, { 25621, 10, -4 }, { 4363, 10, -4 }, { -6856, 10, -4 }, { 6907, 10, -4 }, { 4971, 10, -4 }, { 4026, 10, -4 }, { 18331, 10, -4 }, { 19417, 10, -4 }, { -683, 10, -3 }, { -6413, 10, -4 }, { 30577, 10, -4 }, { 29267, 10, -4 }, { -23897, 10, -4 }, { -27826, 10, -4 }, { -1253, 10, -3 }, { -37007, 10, -4 }, { -252, 10, -2 }, { 44044, 10, -4 }, { 51945, 10, -4 }, { 45377, 10, -4 }, { 11938, 10, -4 }, { 27238, 10, -4 }, { 28692, 10, -4 }, { 13025, 10, -4 }, { -28766, 10, -4 }, { 1569, 10, -4 }, { 17064, 10, -4 }, { 38371, 10, -4 }, { 7947, 10, -4 }, { 17446, 10, -4 }, { -607, 10, -3 }, { 32127, 10, -4 }, { 7307, 10, -4 }, { -12521, 10, -4 }, { -49844, 10, -4 }, { -2507, 10, -4 } }, y { { -5046, 10, -4 }, { 1771, 10, -4 }, { 25976, 10, -4 }, { 27243, 10, -4 }, { 17048, 10, -4 }, { 23335, 10, -4 }, { 25773, 10, -4 }, { 14544, 10, -4 }, { 19386, 10, -4 }, { 9017, 10, -4 }, { 11909, 10, -4 }, { -4829, 10, -4 }, { 20564, 10, -4 }, { 564, 10, -4 }, { -14151, 10, -4 }, { -15597, 10, -4 }, { 6387, 10, -4 }, { -19475, 10, -4 }, { -38823, 10, -4 }, { -22946, 10, -4 }, { -30006, 10, -4 }, { -40211, 10, -4 }, { -33251, 10, -4 }, { 20819, 10, -4 }, { 15127, 10, -4 }, { 7279, 10, -4 }, { 253, 10, -2 }, { 33043, 10, -4 }, { 2846, 10, -3 }, { 3531, 10, -3 }, { 12711, 10, -4 }, { 4779, 10, -4 }, { 21015, 10, -4 }, { 16721, 10, -4 }, { 9424, 10, -4 }, { 8117, 10, -4 }, { -6837, 10, -4 }, { 22148, 10, -4 }, { 13872, 10, -4 }, { 30192, 10, -4 }, { 1507, 10, -4 }, { 6492, 10, -4 }, { -14985, 10, -4 }, { -19874, 10, -4 }, { -17503, 10, -4 }, { 673, 10, -4 }, { 5839, 10, -4 }, { -14271, 10, -4 }, { -36344, 10, -4 }, { -48906, 10, -4 }, { -20812, 10, -4 }, { -32625, 10, -4 }, { -47632, 10, -4 }, { -35318, 10, -4 }, { 9951, 10, -4 }, { 3536, 10, -3 } }, z { { 2673, 10, -4 }, { 14669, 10, -4 }, { 37416, 10, -4 }, { 16979, 10, -4 }, { -23458, 10, -4 }, { -19456, 10, -4 }, { -19867, 10, -4 }, { -22906, 10, -4 }, { -23548, 10, -4 }, { -923, 10, -4 }, { -15112, 10, -4 }, { 346, 10, -3 }, { -18715, 10, -4 }, { 17175, 10, -4 }, { 19227, 10, -4 }, { -5568, 10, -4 }, { 29149, 10, -4 }, { 7182, 10, -4 }, { 1599, 10, -4 }, { -3793, 10, -4 }, { -33, 10, -3 }, { -10205, 10, -4 }, { -12644, 10, -4 }, { 26995, 10, -4 }, { -34264, 10, -4 }, { -18545, 10, -4 }, { -8675, 10, -4 }, { -24448, 10, -4 }, { -9245, 10, -4 }, { -25251, 10, -4 }, { -33715, 10, -4 }, { -18046, 10, -4 }, { -33638, 10, -4 }, { 5491, 10, -4 }, { 423, 10, -4 }, { -18703, 10, -4 }, { 13795, 10, -4 }, { -7889, 10, -4 }, { -21431, 10, -4 }, { -2365, 10, -3 }, { 8198, 10, -4 }, { 15258, 10, -4 }, { 27871, 10, -4 }, { 21698, 10, -4 }, { -14575, 10, -4 }, { 30913, 10, -4 }, { 38083, 10, -4 }, { 4438, 10, -4 }, { 10602, 10, -4 }, { 3715, 10, -4 }, { 5165, 10, -4 }, { -866, 10, -3 }, { -17612, 10, -4 }, { -2168, 10, -3 }, { 102, 10, -2 }, { 35908, 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 "0091B45500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 136195, 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 { 30505, 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 { "11244481 83 17200517608896168412", "12539773 59 14015433792944797230", "13642711 20 17487607762200533248", "13947920 24 17976528417904470630", "238 59 17261811851523307879", "2803657 2 13226888577498097911", "35225 105 17265493265851076246", "3524813 1 17690534421779251031", "445580 8 17896872360445677932", "469060 322 16247180064811653821", "57091435 65 18114188523030977542", "58250162 1 17469587964278707326" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 59, 10, -1 }, { 531, 10, -2 }, { 362, 10, -2 }, { 297, 10, -2 }, { 298, 10, -2 }, { 33, 10, -1 }, { -26, 10, -2 }, { -61, 10, -2 }, { -326, 10, -2 }, { -29, 10, -1 }, { -125, 10, -2 }, { -362, 10, -2 }, { -64, 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 { 88933, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2889, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 147, 54, 201, 219, 34, 132, 140, 217, 110, 149, 84, 251, 131, 46, 226, 100, 152, 23, 176, 209, 265, 47, 150, 52, 65, 274, 29, 227, 185, 241, 81, 7, 6, 270, 179, 156, 170, 43, 247, 134, 235, 166, 181, 174, 13, 216, 160, 145, 197, 21, 40, 289, 53, 56, 83, 210, 178, 9, 231, 263, 136, 257, 188, 31, 288, 64, 258, 74, 242, 146, 125, 243, 290, 1, 195, 182, 45, 276, 108, 151, 120, 16, 35, 37, 85, 107, 161, 196, 121, 229, 223, 271, 101, 60, 112, 79, 73, 159, 114, 273, 19, 42, 5, 287, 256, 75, 261, 250, 105, 255, 91, 38, 158, 245, 62, 189, 230, 117, 22, 88, 26, 249, 272, 51, 278, 266, 123, 193, 183, 122, 222, 187, 57, 139, 282, 102, 30, 89, 221, 203, 17, 239, 55, 240, 194, 169, 279, 168, 71, 143, 238, 61, 211, 204, 291, 109, 77, 72, 280, 192, 97, 59, 171, 167, 206, 285, 253, 254, 3, 259, 155, 49, 127, 96, 154, 153, 177, 115, 128, 284, 173, 130, 165, 111, 283, 141, 50, 264, 268, 220, 39, 69, 18, 262, 90, 94, 269, 233, 8, 180, 236, 76, 218, 157, 129, 286, 41, 198, 224, 10, 86, 162, 98, 248, 113, 191, 87, 20, 267, 184, 190, 246, 172, 228, 144, 25, 186, 24, 163, 277, 244, 208, 103, 11, 48, 252, 63, 133, 205, 104, 68, 215, 207, 260, 44, 32, 142, 66, 118, 199, 214, 67, 212, 106, 92, 275, 135, 70, 237, 36, 27, 175, 138, 80, 99, 116, 137, 119, 95, 234, 281, 202, 33, 225, 232, 148, 164, 200, 58, 82, 126, 93, 78, 124, 14, 4, 12, 213, 28, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.28", "10 0.14", "11 -0.29", "12 0.42", "15 0.14", "16 -0.29", "17 0.06", "18 -0.29", "19 0.28", "2 -0.4", "20 -0.15", "21 -0.29", "22 -0.29", "23 -0.15", "24 0.66", "3 -0.65", "33 0.15", "36 0.15", "4 -0.57", "45 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.5", "7 0.14", "9 -0.29" } }, { 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 { 15, 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 { "6", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 14 15 17 18 hydrophobe", "5 5 6 7 8 9 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }