PC-Compounds ::= { { id { id cid 83494 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 15, 39, 20, 40, 4, 5, 6, 7, 8, 21, 22, 9, 10, 23, 24, 25, 26, 27, 28, 11, 14, 12, 29, 13, 30, 16, 17, 15, 31, 15, 32, 33, 34, 18, 35, 19, 36, 20, 37, 20, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, 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, 38, 39, 40 }, conformers { { x { { -51396, 10, -4 }, { 57397, 10, -4 }, { -8887, 10, -4 }, { 261, 10, -4 }, { -20489, 10, -4 }, { -89, 10, -4 }, { -14891, 10, -4 }, { 6661, 10, -4 }, { -21886, 10, -4 }, { -28866, 10, -4 }, { 20038, 10, -4 }, { -32396, 10, -4 }, { -39373, 10, -4 }, { 16, 10, -3 }, { -4114, 10, -3 }, { 23083, 10, -4 }, { 29198, 10, -4 }, { 3571, 10, -3 }, { 41823, 10, -4 }, { 45081, 10, -4 }, { 7629, 10, -4 }, { -5648, 10, -4 }, { 4477, 10, -4 }, { -581, 10, -3 }, { 811, 10, -3 }, { -20516, 10, -4 }, { -7008, 10, -4 }, { -21714, 10, -4 }, { -15425, 10, -4 }, { -27733, 10, -4 }, { -3373, 10, -3 }, { -46124, 10, -4 }, { -9654, 10, -4 }, { 4376, 10, -4 }, { 15994, 10, -4 }, { 27286, 10, -4 }, { 38168, 10, -4 }, { 49065, 10, -4 }, { -56428, 10, -4 }, { 62575, 10, -4 } }, y { { -20894, 10, -4 }, { -9199, 10, -4 }, { 16124, 10, -4 }, { 15231, 10, -4 }, { 602, 10, -3 }, { 14677, 10, -4 }, { 30416, 10, -4 }, { 1738, 10, -4 }, { -2952, 10, -4 }, { 6476, 10, -4 }, { -1147, 10, -4 }, { -12104, 10, -4 }, { -2677, 10, -4 }, { -7901, 10, -4 }, { -11966, 10, -4 }, { -14073, 10, -4 }, { 9149, 10, -4 }, { -16796, 10, -4 }, { 6427, 10, -4 }, { -6546, 10, -4 }, { 23307, 10, -4 }, { 17878, 10, -4 }, { 4766, 10, -4 }, { 16601, 10, -4 }, { 21963, 10, -4 }, { 32945, 10, -4 }, { 37962, 10, -4 }, { 3151, 10, -3 }, { -3498, 10, -4 }, { 13637, 10, -4 }, { -19319, 10, -4 }, { -246, 10, -3 }, { -611, 10, -3 }, { -1764, 10, -3 }, { -22281, 10, -4 }, { 19304, 10, -4 }, { -26905, 10, -4 }, { 1448, 10, -3 }, { -19374, 10, -4 }, { -967, 10, -4 } }, z { { -1019, 10, -4 }, { -9185, 10, -4 }, { -348, 10, -3 }, { 9227, 10, -4 }, { -2812, 10, -4 }, { -16149, 10, -4 }, { -4055, 10, -4 }, { 11976, 10, -4 }, { -13087, 10, -4 }, { 8034, 10, -4 }, { 6406, 10, -4 }, { -12475, 10, -4 }, { 8647, 10, -4 }, { 18719, 10, -4 }, { -1608, 10, -4 }, { 253, 10, -3 }, { 5187, 10, -4 }, { -2736, 10, -4 }, { -81, 10, -4 }, { -4042, 10, -4 }, { 8814, 10, -4 }, { 18121, 10, -4 }, { -17031, 10, -4 }, { -25308, 10, -4 }, { -16017, 10, -4 }, { 5001, 10, -4 }, { -5125, 10, -4 }, { -12571, 10, -4 }, { -21751, 10, -4 }, { 16098, 10, -4 }, { -20492, 10, -4 }, { 17161, 10, -4 }, { 22965, 10, -4 }, { 20948, 10, -4 }, { 3052, 10, -4 }, { 8457, 10, -4 }, { -5876, 10, -4 }, { -978, 10, -4 }, { 7165, 10, -4 }, { -9369, 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 "0001462600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 736831, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10042902 136 17986950937157347791", "10498660 4 17095799911124213476", "11089746 13 13118286997315400582", "11578080 2 17987775498101521977", "12077114 3 10881695584903797948", "121448 382 17022905622959909040", "12403260 363 17967810510487647952", "12553582 1 18340752823793011047", "12596602 18 15123503752664417051", "12633257 1 15769495438891906263", "12670546 177 17386010614943986870", "12714826 92 18130498635235267945", "128620 24 17676485042804010986", "13103583 49 16630255804651085795", "13149001 5 17096939172515954329", "13224815 77 18260540104735365584", "13544653 18 18408324401757324393", "13675066 3 14117799115632759096", "14004511 7 11312052153792019364", "14251764 30 18343586273695237575", "14251764 38 13262689140076798942", "14787075 74 18041562567127523144", "15061688 2 8286208253328443929", "15209289 33 18202282524103554091", "15209294 21 9655578499997691994", "15375462 189 17846492655887778290", "17349148 13 17749108868630364136", "17357779 13 18113341928825667728", "17492 54 15647050495095945327", "17804303 29 17632576076319470275", "1813 80 18260828228268975901", "192875 21 12540684912507035398", "19422 9 18202283610555894977", "200 152 17749111075647545976", "20388580 30 18114180899453230605", "20871999 31 18113610167177174853", "21637258 2 17846489348715721399", "21713013 43 18342456994017683540", "22950370 63 18343588459854007899", "23402539 116 17967533437461947448", "23557571 272 18333733489789319796", "23559900 14 18340758278459804688", "23566358 27 17987511696698410160", "23598288 3 18196077850948688493", "2838139 119 13045932525651668702", "2871803 45 18335411370282153419", "3268164 11 17821728291192332412", "3323516 105 18343578560265555768", "3472631 163 12035988180938379855", "351380 180 10881397642774872958", "3737641 26 18271253715835240862", "4325135 7 18343582980172154948", "465052 167 17060057124746714199", "5104073 3 18059569149308087298", "58807428 26 12031795759664126981", "6287921 2 17984970746733112088", "83771 10 18272930531148979961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 959, 10, -2 }, { 22, 10, -1 }, { 138, 10, -2 }, { 46, 10, -1 }, { 93, 10, -2 }, { 6, 10, -2 }, { -58, 10, -1 }, { -187, 10, -2 }, { -12, 10, -1 }, { -38, 10, -2 }, { -33, 10, -2 }, { -2, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 854818, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2234, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 29, 32, 20, 24, 11, 10, 6, 17, 16, 21, 28, 22, 34, 33, 23, 14, 8, 30, 15, 26, 12, 1, 25, 19, 3, 18, 7, 35, 5, 31, 4, 9, 13, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 -0.15", "11 0.03", "12 -0.15", "13 -0.15", "14 -0.3", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "29 0.15", "3 0.14", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 0.14", "40 0.45", "5 -0.14", "8 -0.17", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 1 donor", "1 14 hydrophobe", "1 2 donor", "3 3 6 7 hydrophobe", "6 11 16 17 18 19 20 rings", "6 5 9 10 12 13 15 rings" } } }, count { heavy-atom 20, 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 4 } } }