PC-Compounds ::= { { id { id cid 53826404 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 13, 16, 13, 17, 12, 40, 14, 41, 15, 44, 18, 46, 19, 47, 22, 48, 23, 49, 24, 20, 24, 45, 13, 14, 26, 27, 15, 28, 16, 29, 21, 30, 18, 19, 31, 20, 32, 22, 33, 23, 34, 35, 36, 37, 38, 39, 42, 43, 25, 50, 51, 52 }, order { 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, 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 12, above 3, top 14, bottom 13, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 2, bottom 12, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 12, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 14, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 21, bottom 15, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 18, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 17, bottom 20, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 7, top 17, bottom 22, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 11, top 23, bottom 18, below 34, parity counterclockwise, 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, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -233, 10, -2 }, { -3341, 10, -4 }, { -42, 10, -3 }, { -25407, 10, -4 }, { -42915, 10, -4 }, { 2589, 10, -3 }, { 4496, 10, -4 }, { -18664, 10, -4 }, { 44166, 10, -4 }, { 29135, 10, -4 }, { 28922, 10, -4 }, { -12872, 10, -4 }, { -10756, 10, -4 }, { -22449, 10, -4 }, { -35373, 10, -4 }, { -3218, 10, -3 }, { 4814, 10, -4 }, { 17754, 10, -4 }, { -3391, 10, -4 }, { 26127, 10, -4 }, { -44664, 10, -4 }, { -7851, 10, -4 }, { 39295, 10, -4 }, { 30171, 10, -4 }, { 32812, 10, -4 }, { -16995, 10, -4 }, { -5132, 10, -4 }, { -17562, 10, -4 }, { -41671, 10, -4 }, { -27399, 10, -4 }, { 7954, 10, -4 }, { 15431, 10, -4 }, { -12211, 10, -4 }, { 20164, 10, -4 }, { -49326, 10, -4 }, { -42012, 10, -4 }, { -52024, 10, -4 }, { 287, 10, -4 }, { -11297, 10, -4 }, { 5071, 10, -4 }, { -3161, 10, -3 }, { 37719, 10, -4 }, { 46942, 10, -4 }, { -38302, 10, -4 }, { 30677, 10, -4 }, { 21593, 10, -4 }, { -821, 10, -4 }, { -21102, 10, -4 }, { 52462, 10, -4 }, { 41606, 10, -4 }, { 34651, 10, -4 }, { 2412, 10, -3 } }, y { { -1837, 10, -4 }, { -278, 10, -3 }, { 24755, 10, -4 }, { 33094, 10, -4 }, { 18886, 10, -4 }, { -2431, 10, -3 }, { -35506, 10, -4 }, { -40707, 10, -4 }, { 8562, 10, -4 }, { 2629, 10, -3 }, { 3858, 10, -4 }, { 18889, 10, -4 }, { 4413, 10, -4 }, { 19481, 10, -4 }, { 1184, 10, -3 }, { -2328, 10, -4 }, { -12845, 10, -4 }, { -14597, 10, -4 }, { -2582, 10, -3 }, { -1743, 10, -4 }, { -9902, 10, -4 }, { -31665, 10, -4 }, { -395, 10, -3 }, { 17419, 10, -4 }, { 20505, 10, -4 }, { 24878, 10, -4 }, { 4914, 10, -4 }, { 15246, 10, -4 }, { 11463, 10, -4 }, { -8012, 10, -4 }, { -10028, 10, -4 }, { -18392, 10, -4 }, { -24043, 10, -4 }, { 5631, 10, -4 }, { -5253, 10, -4 }, { -20109, 10, -4 }, { -10448, 10, -4 }, { -37239, 10, -4 }, { -23862, 10, -4 }, { 25025, 10, -4 }, { 33148, 10, -4 }, { -10372, 10, -4 }, { -8472, 10, -4 }, { 18016, 10, -4 }, { -2585, 10, -4 }, { -32967, 10, -4 }, { -43615, 10, -4 }, { -4411, 10, -3 }, { 6763, 10, -4 }, { 15004, 10, -4 }, { 31215, 10, -4 }, { 17665, 10, -4 } }, z { { 1029, 10, -3 }, { -241, 10, -3 }, { -771, 10, -4 }, { -12015, 10, -4 }, { 3948, 10, -4 }, { 2012, 10, -4 }, { 11837, 10, -4 }, { -6605, 10, -4 }, { -18664, 10, -4 }, { 503, 10, -4 }, { 6685, 10, -4 }, { 2891, 10, -4 }, { 7433, 10, -4 }, { -9007, 10, -4 }, { -5946, 10, -4 }, { -983, 10, -4 }, { 3564, 10, -4 }, { -4682, 10, -4 }, { 4951, 10, -4 }, { -6425, 10, -4 }, { 3405, 10, -4 }, { -8481, 10, -4 }, { -13892, 10, -4 }, { 8934, 10, -4 }, { 23428, 10, -4 }, { 11103, 10, -4 }, { 16834, 10, -4 }, { -17868, 10, -4 }, { -14902, 10, -4 }, { -9035, 10, -4 }, { 13709, 10, -4 }, { -14702, 10, -4 }, { 11179, 10, -4 }, { -11946, 10, -4 }, { 12157, 10, -4 }, { 6381, 10, -4 }, { -4672, 10, -4 }, { -13235, 10, -4 }, { -15318, 10, -4 }, { 7244, 10, -4 }, { -19503, 10, -4 }, { -22618, 10, -4 }, { -7486, 10, -4 }, { 1246, 10, -3 }, { 14347, 10, -4 }, { 989, 10, -4 }, { 12571, 10, -4 }, { -15381, 10, -4 }, { -23405, 10, -4 }, { 26896, 10, -4 }, { 24644, 10, -4 }, { 29426, 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 "0335536400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 631738, 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 { 96529, 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 { "10498660 4 18261398827496010292", "10871710 139 17472142151201973100", "11578080 2 16700051801659281434", "12403259 226 18338797784686607642", "12553582 1 17327184754161349826", "12788726 201 17760078914651319370", "13140716 1 18268142072369236665", "13224815 77 18335699421059626517", "17357779 13 17624968722348847639", "17492 54 18336261332111283463", "17980427 23 17472091170019187059", "18186145 218 18273217469297717432", "19591789 44 18411419509936381595", "21524375 3 18337116661536059586", "23227448 37 18269555116329818358", "23419403 2 16482181442479960771", "23557571 272 17982452904023389362", "23559900 14 18118113676219919793", "238 59 18267861692429623796", "2748010 2 18409450250098198761", "3052486 1 18118118310832484490", "3187 122 17474363142924665328", "350125 39 18335987458857057282", "495365 180 18123163741859148037", "633830 44 17917709072165313057", "7364860 26 17978505330508977947", "7808743 9 18190747625385052884", "81228 2 18050292771098829970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45081, 10, -2 }, { 753, 10, -2 }, { 438, 10, -2 }, { 139, 10, -2 }, { 21, 10, -2 }, { 26, 10, -1 }, { -16, 10, -2 }, { -356, 10, -2 }, { 89, 10, -2 }, { -122, 10, -2 }, { 2, 10, -2 }, { 141, 10, -2 }, { -49, 10, -2 }, { 116, 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 { 897542, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2635, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 63, 19, 56, 116, 32, 43, 35, 96, 16, 102, 59, 107, 44, 119, 37, 106, 45, 103, 125, 75, 54, 40, 121, 68, 105, 74, 20, 110, 123, 113, 42, 11, 27, 38, 26, 77, 17, 91, 64, 6, 58, 48, 88, 92, 21, 115, 89, 46, 112, 12, 22, 57, 90, 129, 71, 84, 79, 93, 7, 31, 133, 101, 80, 117, 98, 97, 108, 95, 14, 49, 33, 36, 136, 72, 10, 39, 76, 47, 61, 70, 23, 62, 51, 78, 127, 131, 130, 60, 18, 24, 85, 109, 128, 94, 8, 86, 53, 25, 28, 52, 34, 69, 66, 13, 67, 9, 111, 15, 81, 5, 83, 132, 29, 4, 126, 1, 87, 104, 30, 118, 120, 134, 100, 122, 3, 99, 114, 65, 73, 82, 55, 41, 135, 124, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "10 -0.57", "11 -0.73", "12 0.28", "13 0.56", "14 0.28", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.3", "22 0.28", "23 0.28", "24 0.57", "25 0.06", "3 -0.68", "4 -0.68", "40 0.4", "41 0.4", "44 0.4", "45 0.37", "46 0.4", "47 0.4", "48 0.4", "49 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 102, 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 { "19", "1 1 acceptor", "1 10 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 1 12 13 14 15 16 rings" } } }, count { heavy-atom 25, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }