PC-Compounds ::= { { id { id cid 54693350 }, 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 }, element { s, s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 14, 14, 15, 15, 16, 16, 16, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 10, 13, 13, 16, 21, 24, 12, 34, 17, 18, 11, 17, 25, 11, 13, 14, 18, 29, 11, 12, 15, 19, 20, 17, 28, 18, 26, 27, 22, 30, 23, 31, 22, 23, 32, 33, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 30648, 10, -4 }, { 18917, 10, -4 }, { -53901, 10, -4 }, { 40455, 10, -4 }, { 22859, 10, -4 }, { -1078, 10, -3 }, { 20379, 10, -4 }, { 18652, 10, -4 }, { -11923, 10, -4 }, { 29293, 10, -4 }, { 22668, 10, -4 }, { 34001, 10, -4 }, { 22346, 10, -4 }, { -21856, 10, -4 }, { 31829, 10, -4 }, { 3501, 10, -4 }, { 24655, 10, -4 }, { -7168, 10, -4 }, { -25454, 10, -4 }, { -28043, 10, -4 }, { -41428, 10, -4 }, { -35239, 10, -4 }, { -37829, 10, -4 }, { -46582, 10, -4 }, { 15477, 10, -4 }, { 166, 10, -4 }, { 5343, 10, -4 }, { 35155, 10, -4 }, { -7913, 10, -4 }, { -207, 10, -2 }, { -25799, 10, -4 }, { -37903, 10, -4 }, { -42568, 10, -4 }, { 43043, 10, -4 }, { -5293, 10, -3 }, { -45864, 10, -4 }, { -36631, 10, -4 } }, y { { 10926, 10, -4 }, { 35966, 10, -4 }, { -21985, 10, -4 }, { -1747, 10, -3 }, { -34769, 10, -4 }, { 31572, 10, -4 }, { -12212, 10, -4 }, { 11242, 10, -4 }, { 18652, 10, -4 }, { -381, 10, -3 }, { -1629, 10, -4 }, { -16526, 10, -4 }, { 18798, 10, -4 }, { 9052, 10, -4 }, { -26854, 10, -4 }, { 37099, 10, -4 }, { -25056, 10, -4 }, { 2884, 10, -3 }, { -554, 10, -4 }, { 9194, 10, -4 }, { -987, 10, -3 }, { -10015, 10, -4 }, { -266, 10, -4 }, { -30325, 10, -4 }, { -10323, 10, -4 }, { 47519, 10, -4 }, { 33918, 10, -4 }, { -36893, 10, -4 }, { 17771, 10, -4 }, { -781, 10, -4 }, { 163, 10, -2 }, { -17429, 10, -4 }, { 68, 10, -4 }, { -2676, 10, -3 }, { -38754, 10, -4 }, { -23492, 10, -4 }, { -34124, 10, -4 } }, z { { 14647, 10, -4 }, { 2018, 10, -4 }, { 4157, 10, -4 }, { 22254, 10, -4 }, { -1857, 10, -3 }, { 10661, 10, -4 }, { -14364, 10, -4 }, { -8347, 10, -4 }, { -8925, 10, -4 }, { 6168, 10, -4 }, { -5734, 10, -4 }, { 10182, 10, -4 }, { 1782, 10, -4 }, { -5832, 10, -4 }, { 1884, 10, -4 }, { -7621, 10, -4 }, { -11242, 10, -4 }, { -758, 10, -4 }, { -15286, 10, -4 }, { 6668, 10, -4 }, { 26, 10, -3 }, { -1224, 10, -3 }, { 9714, 10, -4 }, { 18523, 10, -4 }, { -23046, 10, -4 }, { -7877, 10, -4 }, { -17921, 10, -4 }, { 4303, 10, -4 }, { -18234, 10, -4 }, { -25059, 10, -4 }, { 14496, 10, -4 }, { -19732, 10, -4 }, { 19493, 10, -4 }, { 23548, 10, -4 }, { 21382, 10, -4 }, { 27023, 10, -4 }, { 16054, 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 "03428DE600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556621, 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 { 50829, 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 { "10764073 3 11170748538214956172", "12156800 1 14656075826100084112", "12363563 72 18187641366921950712", "12553582 1 18341894069485919636", "12596599 1 18339089185606832203", "12712778 12 16968851170581701474", "13533116 47 18195252342056841571", "14251757 5 17406571212074687574", "14848160 33 18335412517402223575", "14863182 85 18192437600131187532", "15422964 175 18411982451226041557", "16719943 64 16322603263789853879", "17138139 8 16403917174059637669", "17974551 9 16268562430450618835", "1979834 28 18202565115866681179", "19930381 70 18338521945076384651", "20775530 9 18410293609955627519", "21315759 227 18115585001788209315", "21344244 181 17839210694195381188", "21421861 104 18269569380486388049", "21475661 188 11886859224039387075", "3117164 225 18197243420170620121", "345986 75 18131078168732730945", "3737641 26 18129676205328368942", "392239 28 17343759746222229808", "44317340 157 9222410454999442403", "484985 159 15368887020080859896", "5265222 85 16178781641777365022", "5309563 4 18338236071810147249", "613672 6 18338782421556980575", "6287921 2 18059861696246587775", "6433294 58 18045504368148321603", "7097593 13 18272661142632662005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47291, 10, -2 }, { 955, 10, -2 }, { 492, 10, -2 }, { 169, 10, -2 }, { 1149, 10, -2 }, { 123, 10, -2 }, { -14, 10, -2 }, { -821, 10, -2 }, { -357, 10, -2 }, { -325, 10, -2 }, { 23, 10, -2 }, { -23, 10, -2 }, { -11, 10, -1 }, { 113, 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 { 977541, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2732, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 60, 68, 149, 176, 31, 20, 71, 110, 116, 44, 52, 206, 135, 70, 167, 184, 92, 96, 16, 108, 30, 220, 37, 197, 131, 56, 50, 194, 196, 18, 22, 48, 63, 210, 81, 215, 94, 186, 195, 142, 58, 224, 65, 205, 178, 228, 2, 19, 190, 72, 87, 5, 203, 138, 1, 162, 23, 79, 132, 163, 3, 125, 104, 139, 152, 208, 230, 33, 199, 192, 10, 38, 222, 122, 86, 123, 54, 7, 42, 34, 51, 13, 84, 129, 216, 80, 217, 134, 27, 207, 124, 21, 182, 188, 187, 155, 113, 36, 140, 118, 218, 57, 150, 172, 221, 128, 147, 91, 115, 66, 175, 98, 212, 198, 35, 204, 88, 14, 67, 227, 202, 154, 40, 75, 133, 97, 219, 117, 143, 121, 171, 170, 107, 12, 6, 62, 148, 157, 112, 151, 46, 45, 61, 180, 164, 78, 225, 137, 136, 49, 146, 25, 41, 144, 73, 201, 127, 166, 130, 165, 76, 159, 169, 77, 39, 24, 55, 82, 141, 105, 145, 200, 106, 17, 158, 181, 83, 226, 43, 185, 89, 9, 85, 174, 47, 69, 93, 168, 74, 95, 191, 8, 15, 102, 153, 156, 223, 120, 211, 193, 26, 111, 64, 179, 101, 99, 173, 11, 100, 90, 213, 229, 53, 119, 189, 160, 183, 28, 103, 177, 59, 214, 32, 126, 161, 29, 114, 109, 209 } } } } }, 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 -0.08", "10 -0.01", "11 0.29", "12 0.12", "13 0.43", "14 0.12", "15 -0.14", "16 0.29", "17 0.62", "18 0.57", "19 -0.15", "2 -0.29", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.15", "24 0.23", "25 0.37", "28 0.15", "29 0.37", "3 -0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.57", "9 -0.55" } }, { 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 { 6, 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 { "10", "1 24 hydrophobe", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "5 1 8 10 11 13 rings", "6 14 19 20 21 22 23 rings", "6 7 10 11 12 15 17 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 27 } } }