PC-Compounds ::= { { id { id cid 445141 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 6, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 3, 5, 6, 7, 13, 17, 14, 15, 22, 19, 45, 17, 22, 24, 49, 24, 20, 43, 44, 14, 15, 26, 27, 28, 29, 30, 17, 18, 31, 32, 21, 33, 34, 20, 35, 36, 24, 37, 38, 39, 40, 23, 25, 41, 42, 46, 47, 48 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, 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 } }, stereo { tetrahedral { center 13, above 2, top 14, bottom 15, below 26, parity any, type tetrahedral }, tetrahedral { center 20, above 12, top 19, bottom 24, below 37, 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, 47, 48, 49 }, conformers { { x { { -12434, 10, -4 }, { 9628, 10, -4 }, { -672, 10, -4 }, { 36211, 10, -4 }, { -26148, 10, -4 }, { -12648, 10, -4 }, { -1065, 10, -3 }, { -108, 10, -4 }, { 51278, 10, -4 }, { -36295, 10, -4 }, { -43064, 10, -4 }, { -4772, 10, -3 }, { 13096, 10, -4 }, { 167, 10, -3 }, { 26003, 10, -4 }, { 91, 10, -4 }, { 3003, 10, -4 }, { -756, 10, -3 }, { -28984, 10, -4 }, { -4242, 10, -3 }, { -10146, 10, -4 }, { 48495, 10, -4 }, { 5812, 10, -3 }, { -408, 10, -2 }, { 72055, 10, -4 }, { 14958, 10, -4 }, { -7512, 10, -4 }, { 407, 10, -3 }, { 24688, 10, -4 }, { 29027, 10, -4 }, { 9645, 10, -4 }, { -5813, 10, -4 }, { -19, 10, -2 }, { -17123, 10, -4 }, { -20911, 10, -4 }, { -29339, 10, -4 }, { -49696, 10, -4 }, { -745, 10, -4 }, { -16089, 10, -4 }, { -15645, 10, -4 }, { 54263, 10, -4 }, { 58603, 10, -4 }, { -49049, 10, -4 }, { -56968, 10, -4 }, { -5949, 10, -4 }, { 76192, 10, -4 }, { 71909, 10, -4 }, { 78787, 10, -4 }, { -3511, 10, -3 } }, y { { -29429, 10, -4 }, { 7538, 10, -4 }, { -18406, 10, -4 }, { 785, 10, -4 }, { -21204, 10, -4 }, { -32755, 10, -4 }, { -41491, 10, -4 }, { 20365, 10, -4 }, { -15369, 10, -4 }, { -2913, 10, -4 }, { 16634, 10, -4 }, { 4823, 10, -4 }, { -2378, 10, -4 }, { -12415, 10, -4 }, { -9083, 10, -4 }, { 27888, 10, -4 }, { 18459, 10, -4 }, { 40273, 10, -4 }, { -962, 10, -3 }, { -3833, 10, -4 }, { 49829, 10, -4 }, { -3758, 10, -4 }, { 7869, 10, -4 }, { 4654, 10, -4 }, { 3535, 10, -4 }, { 2303, 10, -4 }, { -7394, 10, -4 }, { -20251, 10, -4 }, { -13673, 10, -4 }, { -16764, 10, -4 }, { 30873, 10, -4 }, { 22472, 10, -4 }, { 45492, 10, -4 }, { 37303, 10, -4 }, { -2312, 10, -4 }, { -12626, 10, -4 }, { -11734, 10, -4 }, { 53258, 10, -4 }, { 45008, 10, -4 }, { 58614, 10, -4 }, { 15172, 10, -4 }, { 125, 10, -2 }, { -582, 10, -4 }, { 8185, 10, -4 }, { -38928, 10, -4 }, { -3765, 10, -4 }, { -1095, 10, -4 }, { 12155, 10, -4 }, { 2395, 10, -4 } }, z { { -3646, 10, -4 }, { -505, 10, -4 }, { -2443, 10, -4 }, { 3634, 10, -4 }, { -1129, 10, -4 }, { -19486, 10, -4 }, { 5123, 10, -4 }, { 16017, 10, -4 }, { -3027, 10, -4 }, { 18371, 10, -4 }, { 8966, 10, -4 }, { -14965, 10, -4 }, { 9218, 10, -4 }, { 1026, 10, -3 }, { 4695, 10, -4 }, { -7111, 10, -4 }, { 4341, 10, -4 }, { -2513, 10, -4 }, { -8789, 10, -4 }, { -4443, 10, -4 }, { -14047, 10, -4 }, { -365, 10, -4 }, { -988, 10, -4 }, { 8022, 10, -4 }, { -519, 10, -3 }, { 18966, 10, -4 }, { 13453, 10, -4 }, { 17522, 10, -4 }, { -5177, 10, -4 }, { 11908, 10, -4 }, { -11572, 10, -4 }, { -14588, 10, -4 }, { 5296, 10, -4 }, { 1961, 10, -4 }, { -7591, 10, -4 }, { -19319, 10, -4 }, { -2263, 10, -4 }, { -18485, 10, -4 }, { -21874, 10, -4 }, { -10531, 10, -4 }, { -8179, 10, -4 }, { 8924, 10, -4 }, { -23505, 10, -4 }, { -12293, 10, -4 }, { -23121, 10, -4 }, { 1847, 10, -4 }, { -15113, 10, -4 }, { -5534, 10, -4 }, { 26534, 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 "0006CAD500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 46159, 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 { 55892, 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 { "10382601 240 18053397500357947859", "10940486 97 18126566962443965934", "11014199 57 18051127300397898899", "12788726 201 18261104154685945504", "14251757 5 18409445916708331726", "14790565 3 18339367366053989288", "14840074 17 18337119972808035201", "15575132 122 18261957319257573548", "19958102 18 18270687455184305470", "20600515 1 18271260403183197252", "21285901 2 18131634443937715614", "23402539 116 18343584031990619626", "484989 97 18122332739577899455", "59755656 520 16805605893658729402", "7226269 152 18260267460533110248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45466, 10, -2 }, { 1143, 10, -2 }, { 51, 10, -1 }, { 132, 10, -2 }, { 188, 10, -1 }, { 388, 10, -2 }, { -2, 10, -2 }, { -66, 10, -2 }, { -135, 10, -2 }, { -384, 10, -2 }, { -202, 10, -2 }, { -123, 10, -2 }, { 4, 10, -2 }, { -29, 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 { 866612, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2787, 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 { 1, 74, 50, 139, 171, 186, 119, 100, 106, 101, 196, 155, 79, 34, 48, 64, 137, 108, 191, 157, 141, 68, 90, 134, 36, 94, 111, 2, 159, 65, 73, 153, 75, 185, 35, 37, 174, 14, 183, 24, 4, 98, 161, 143, 43, 102, 22, 117, 7, 113, 25, 182, 132, 123, 169, 44, 146, 57, 176, 27, 33, 89, 168, 165, 172, 63, 78, 115, 86, 71, 82, 189, 66, 54, 178, 46, 179, 62, 120, 93, 122, 121, 45, 110, 51, 16, 188, 17, 164, 59, 144, 32, 193, 140, 126, 147, 127, 13, 197, 84, 70, 166, 187, 96, 67, 198, 135, 58, 29, 152, 167, 6, 18, 38, 21, 42, 9, 148, 175, 56, 20, 200, 114, 47, 39, 60, 128, 105, 11, 116, 103, 130, 19, 131, 150, 87, 77, 55, 125, 88, 81, 5, 83, 31, 69, 129, 49, 30, 124, 149, 142, 190, 26, 156, 138, 184, 76, 195, 23, 15, 118, 112, 180, 72, 154, 107, 99, 181, 194, 80, 85, 41, 158, 91, 53, 109, 3, 12, 199, 92, 133, 8, 163, 52, 95, 97, 192, 160, 177, 162, 151, 104, 61, 40, 173, 28, 10, 145, 170, 136 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 1.51", "10 -0.65", "11 -0.57", "12 -0.99", "13 0.28", "14 0.28", "15 0.28", "16 0.06", "17 0.66", "19 0.28", "2 -0.43", "20 0.33", "22 0.66", "23 0.06", "24 0.66", "3 -0.55", "4 -0.43", "43 0.36", "44 0.36", "45 0.5", "49 0.5", "5 -0.55", "6 -0.77", "7 -0.7", "8 -0.57", "9 -0.57" } }, { 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 { "11", "1 10 acceptor", "1 11 acceptor", "1 12 cation", "1 12 donor", "1 21 hydrophobe", "1 25 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 11 24 anion" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }