PC-Compounds ::= { { id { id cid 21158594 }, 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 }, element { o, o, o, o, 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 }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 6, 13, 50, 22, 22, 6, 7, 23, 9, 24, 8, 25, 26, 10, 27, 28, 12, 29, 11, 30, 31, 14, 32, 33, 13, 34, 15, 35, 17, 36, 37, 16, 38, 39, 18, 40, 41, 19, 42, 43, 20, 44, 45, 22, 46, 47, 21, 48, 49, 51, 52, 53 }, order { single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 23, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 15, below 35, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 29, right 12, rtop 34, rbottom 13, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -5282, 10, -4 }, { -29004, 10, -4 }, { 43491, 10, -4 }, { 42724, 10, -4 }, { 3266, 10, -4 }, { -177, 10, -4 }, { 16393, 10, -4 }, { 27791, 10, -4 }, { -8673, 10, -4 }, { 30527, 10, -4 }, { 42102, 10, -4 }, { -20094, 10, -4 }, { -28457, 10, -4 }, { 45072, 10, -4 }, { -42725, 10, -4 }, { -51597, 10, -4 }, { 56851, 10, -4 }, { -66049, 10, -4 }, { 60006, 10, -4 }, { -74709, 10, -4 }, { -88971, 10, -4 }, { 47515, 10, -4 }, { -1127, 10, -4 }, { 7231, 10, -4 }, { 19239, 10, -4 }, { 15453, 10, -4 }, { 36877, 10, -4 }, { 25309, 10, -4 }, { -5171, 10, -4 }, { 21699, 10, -4 }, { 32819, 10, -4 }, { 39654, 10, -4 }, { 51069, 10, -4 }, { -23591, 10, -4 }, { -23899, 10, -4 }, { 47335, 10, -4 }, { 36012, 10, -4 }, { -42494, 10, -4 }, { -47303, 10, -4 }, { -47239, 10, -4 }, { -5182, 10, -3 }, { 65741, 10, -4 }, { 54639, 10, -4 }, { -66005, 10, -4 }, { -70532, 10, -4 }, { 6822, 10, -3 }, { 63108, 10, -4 }, { -70409, 10, -4 }, { -74836, 10, -4 }, { -31158, 10, -4 }, { -93651, 10, -4 }, { -89203, 10, -4 }, { -94999, 10, -4 } }, y { { 36006, 10, -4 }, { -13124, 10, -4 }, { -35437, 10, -4 }, { -3402, 10, -3 }, { 32347, 10, -4 }, { 22723, 10, -4 }, { 39214, 10, -4 }, { 31015, 10, -4 }, { 11198, 10, -4 }, { 17947, 10, -4 }, { 10225, 10, -4 }, { 7755, 10, -4 }, { -4104, 10, -4 }, { -2674, 10, -4 }, { 224, 10, -4 }, { -11746, 10, -4 }, { -10231, 10, -4 }, { -7829, 10, -4 }, { -22907, 10, -4 }, { -1964, 10, -3 }, { -15254, 10, -4 }, { -31688, 10, -4 }, { 31395, 10, -4 }, { 20469, 10, -4 }, { 41982, 10, -4 }, { 48624, 10, -4 }, { 37155, 10, -4 }, { 28757, 10, -4 }, { 5076, 10, -4 }, { 11495, 10, -4 }, { 2011, 10, -3 }, { 784, 10, -3 }, { 1654, 10, -3 }, { 13779, 10, -4 }, { -9413, 10, -4 }, { -273, 10, -4 }, { -8837, 10, -4 }, { 7314, 10, -4 }, { 5386, 10, -4 }, { -16929, 10, -4 }, { -18945, 10, -4 }, { -3811, 10, -4 }, { -12645, 10, -4 }, { -263, 10, -4 }, { -3108, 10, -4 }, { -28388, 10, -4 }, { -20437, 10, -4 }, { -24267, 10, -4 }, { -27274, 10, -4 }, { -21938, 10, -4 }, { -10868, 10, -4 }, { -783, 10, -3 }, { -23838, 10, -4 } }, z { { -7499, 10, -4 }, { -17253, 10, -4 }, { 10235, 10, -4 }, { -12587, 10, -4 }, { 3409, 10, -4 }, { -7457, 10, -4 }, { 3235, 10, -4 }, { 9478, 10, -4 }, { -3972, 10, -4 }, { 1981, 10, -4 }, { 8351, 10, -4 }, { -10124, 10, -4 }, { -6218, 10, -4 }, { 682, 10, -4 }, { -26, 10, -2 }, { 1044, 10, -4 }, { 6848, 10, -4 }, { 4279, 10, -4 }, { -1009, 10, -4 }, { 8674, 10, -4 }, { 11637, 10, -4 }, { -1135, 10, -4 }, { 13239, 10, -4 }, { -15042, 10, -4 }, { -7, 10, -1 }, { 8788, 10, -4 }, { 9578, 10, -4 }, { 19924, 10, -4 }, { 4306, 10, -4 }, { 2222, 10, -4 }, { -8519, 10, -4 }, { 18773, 10, -4 }, { 8496, 10, -4 }, { -1848, 10, -3 }, { 2228, 10, -4 }, { -978, 10, -3 }, { 701, 10, -4 }, { 5767, 10, -4 }, { -11141, 10, -4 }, { 9674, 10, -4 }, { -7218, 10, -4 }, { 6902, 10, -4 }, { 17317, 10, -4 }, { 12225, 10, -4 }, { -4552, 10, -4 }, { 3731, 10, -4 }, { -11225, 10, -4 }, { 17631, 10, -4 }, { 811, 10, -4 }, { -13764, 10, -4 }, { 2767, 10, -4 }, { 19678, 10, -4 }, { 14764, 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 "0142DAC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 141021, 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 { 40651, 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 { "10883706 89 18339657659595143049", "11761917 87 18188505648488459563", "12107183 9 18202005430504934953", "13533116 47 18339924943261766801", "13785724 45 18342466910659456581", "13911852 28 18412255134320242821", "13989917 61 18337955713277858483", "14251764 30 18408602548086784755", "14863182 85 18193828461599009204", "14866123 147 17982164522333935889", "19301679 30 18411139121380895993", "20165401 70 18341048640177752319", "20554085 129 14979965774545107567", "20775530 9 18270386206130366020", "21682296 61 18407759253397683081", "3421961 26 18341324583051774456", "345986 75 17775287166261201088", "34797466 226 16154267355214829381", "56633871 153 18272644658247064823", "6299153 45 18272099279843881593", "6327066 14 9583226254550806080", "636783 89 18260261933100267851", "6422251 121 18261386685581338083" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 2064, 10, -2 }, { 534, 10, -2 }, { 114, 10, -2 }, { 3768, 10, -2 }, { 129, 10, -2 }, { 14, 10, -2 }, { -2465, 10, -2 }, { -771, 10, -2 }, { -913, 10, -2 }, { -21, 10, -2 }, { 52, 10, -2 }, { -26, 10, -2 }, { 19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 817089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 261, 166, 221, 244, 36, 202, 240, 231, 190, 212, 65, 274, 116, 234, 192, 286, 22, 216, 5, 77, 250, 280, 107, 23, 194, 217, 113, 51, 49, 135, 7, 258, 52, 85, 115, 213, 260, 12, 31, 196, 265, 55, 243, 64, 47, 291, 82, 131, 214, 290, 72, 174, 87, 211, 191, 70, 15, 143, 84, 167, 130, 2, 95, 161, 236, 268, 74, 58, 254, 17, 171, 204, 281, 224, 121, 284, 19, 96, 138, 20, 275, 90, 201, 230, 147, 45, 270, 14, 71, 60, 195, 86, 4, 242, 10, 57, 81, 279, 25, 227, 199, 186, 276, 175, 272, 282, 292, 218, 6, 149, 76, 251, 232, 222, 228, 184, 43, 112, 136, 262, 198, 259, 159, 26, 38, 283, 203, 126, 32, 271, 289, 92, 21, 93, 145, 61, 97, 37, 155, 141, 197, 8, 3, 215, 164, 253, 66, 225, 178, 176, 106, 35, 170, 248, 114, 129, 148, 40, 109, 239, 181, 83, 241, 146, 9, 182, 142, 177, 278, 41, 78, 233, 33, 13, 256, 124, 220, 139, 24, 237, 30, 59, 125, 63, 152, 79, 210, 46, 246, 165, 226, 277, 62, 134, 137, 132, 172, 29, 144, 91, 98, 151, 163, 118, 108, 157, 119, 11, 293, 27, 187, 104, 56, 209, 34, 267, 16, 273, 54, 105, 264, 80, 193, 73, 42, 102, 252, 153, 128, 18, 89, 44, 188, 94, 162, 100, 53, 117, 285, 185, 247, 140, 103, 99, 50, 67, 154, 257, 287, 127, 48, 219, 111, 150, 200, 189, 173, 168, 238, 266, 101, 110, 156, 123, 208, 122, 133, 158, 120, 207, 160, 269, 288, 223, 169, 68, 179, 75, 255, 88, 39, 235, 28, 249, 205, 229, 183, 180, 245, 263, 69, 206 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.3", "12 -0.29", "13 0.42", "19 -0.11", "2 -0.68", "22 0.91", "23 0.1", "24 0.1", "29 0.15", "3 -0.9", "34 0.15", "4 -0.9", "5 -0.05", "50 0.4", "6 0.09", "7 0.09", "9 -0.19" } }, { 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 { 146, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 22 anion", "4 15 16 18 20 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }