PC-Compounds ::= { { id { id cid 9117850 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 14, 8, 14, 24, 10, 13, 28, 17, 20, 7, 8, 11, 9, 10, 12, 14, 22, 15, 23, 16, 25, 17, 26, 27, 16, 29, 30, 18, 19, 31, 21, 32, 21, 33, 34 }, order { double, double, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 403, 10, -3 }, { -43591, 10, -4 }, { -38887, 10, -4 }, { 8977, 10, -4 }, { 34661, 10, -4 }, { -16444, 10, -4 }, { -12566, 10, -4 }, { -29721, 10, -4 }, { -21534, 10, -4 }, { 89, 10, -3 }, { -7598, 10, -4 }, { -34075, 10, -4 }, { 22635, 10, -4 }, { -35614, 10, -4 }, { -11927, 10, -4 }, { -25136, 10, -4 }, { 3187, 10, -3 }, { 36928, 10, -4 }, { 45476, 10, -4 }, { 43004, 10, -4 }, { 48622, 10, -4 }, { -18966, 10, -4 }, { 2781, 10, -4 }, { -48421, 10, -4 }, { -44366, 10, -4 }, { 23747, 10, -4 }, { 2478, 10, -3 }, { 5333, 10, -4 }, { -4942, 10, -4 }, { -28452, 10, -4 }, { 34397, 10, -4 }, { 49673, 10, -4 }, { 45137, 10, -4 }, { 5526, 10, -3 } }, y { { 15319, 10, -4 }, { 24111, 10, -4 }, { 164, 10, -3 }, { 14946, 10, -4 }, { 3569, 10, -4 }, { -5711, 10, -4 }, { 8447, 10, -4 }, { -8749, 10, -4 }, { 18143, 10, -4 }, { 13227, 10, -4 }, { -16331, 10, -4 }, { -21994, 10, -4 }, { 19595, 10, -4 }, { 14999, 10, -4 }, { -29584, 10, -4 }, { -32411, 10, -4 }, { 7848, 10, -4 }, { 2156, 10, -4 }, { -8725, 10, -4 }, { -7028, 10, -4 }, { -13466, 10, -4 }, { 28676, 10, -4 }, { -14468, 10, -4 }, { -881, 10, -4 }, { -24279, 10, -4 }, { 26115, 10, -4 }, { 25561, 10, -4 }, { 12756, 10, -4 }, { -37707, 10, -4 }, { -42718, 10, -4 }, { 5921, 10, -4 }, { -13505, 10, -4 }, { -1034, 10, -3 }, { -21936, 10, -4 } }, z { { 17934, 10, -4 }, { -5275, 10, -4 }, { -3971, 10, -4 }, { -4844, 10, -4 }, { 9615, 10, -4 }, { 1826, 10, -4 }, { 2791, 10, -4 }, { -1582, 10, -4 }, { 449, 10, -4 }, { 6238, 10, -4 }, { 4113, 10, -4 }, { -2677, 10, -4 }, { -3974, 10, -4 }, { -3173, 10, -4 }, { 3023, 10, -4 }, { -364, 10, -4 }, { -2873, 10, -4 }, { -14414, 10, -4 }, { -13041, 10, -4 }, { 10552, 10, -4 }, { -354, 10, -4 }, { 1087, 10, -4 }, { 6772, 10, -4 }, { -6424, 10, -4 }, { -532, 10, -3 }, { 4763, 10, -4 }, { -12902, 10, -4 }, { -14076, 10, -4 }, { 4828, 10, -4 }, { -12, 10, -2 }, { -24265, 10, -4 }, { -21842, 10, -4 }, { 20662, 10, -4 }, { 955, 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 "008B209A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 567414, 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 { 40622, 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 { "10062212 137 18333725814777934763", "10616163 171 18266465488998905902", "10693767 8 17769635823151620431", "10764073 3 17683853935721996187", "12346177 29 18342454850359426437", "12363563 72 17275393092543965864", "12422481 6 18126033600821265003", "12555020 224 18338511946075566927", "12592029 89 18115595833452883585", "13631057 29 17980773945536267724", "14115302 16 18411139117302147976", "14251751 93 18260545619700090529", "14790565 3 18052823542308648009", "15042514 8 18336270158511448691", "15196674 1 18410011052863319142", "15880784 105 15625934322934589820", "16752209 62 18408878559817940371", "17492 89 18264772236829253558", "17859628 97 18261955128908518667", "21478907 32 18194118753831991335", "21781051 124 18187652431765403883", "22393880 68 18265629830529756596", "23557571 272 18271800281004671994", "23559900 14 18272650147785344824", "3004659 81 18261114037537276286", "340366 18 18186806867645818781", "350125 39 18409168797339921747", "44062 13 18410858763011201951", "463206 1 18114176377153731810", "5309563 4 17040080307971618114", "532947 4 18051976913933341863", "5385378 56 17906740202897124113", "559249 180 18261387793935789418", "58051976 100 18186802478399887397", "59755656 215 18411130313172819591", "633830 44 16587745339014642324", "7226269 152 17988081075933193257", "9709674 26 18268711778263840796" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 958, 10, -2 }, { 318, 10, -2 }, { 108, 10, -2 }, { 708, 10, -2 }, { 148, 10, -2 }, { -9, 10, -2 }, { 132, 10, -2 }, { 194, 10, -2 }, { -335, 10, -2 }, { -1, 10, -2 }, { 106, 10, -2 }, { -15, 10, -2 }, { 2, 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 { 887645, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2174, 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 { 1, 9, 51, 80, 82, 48, 32, 19, 65, 95, 90, 53, 34, 54, 71, 42, 60, 86, 33, 26, 50, 88, 89, 12, 52, 61, 87, 63, 46, 28, 10, 55, 79, 85, 83, 45, 36, 97, 20, 47, 92, 75, 64, 22, 23, 13, 76, 59, 84, 49, 70, 18, 58, 56, 35, 41, 21, 81, 11, 25, 29, 17, 69, 15, 62, 14, 57, 16, 72, 5, 78, 7, 93, 68, 31, 3, 44, 37, 2, 43, 8, 66, 30, 94, 40, 91, 39, 98, 24, 73, 77, 96, 27, 38, 4, 74, 67, 6 } } } } }, 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 -0.57", "10 0.62", "11 -0.15", "12 -0.15", "13 0.44", "14 0.62", "15 -0.15", "16 -0.15", "17 0.17", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.16", "21 -0.15", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "28 0.37", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.73", "5 -0.62", "6 0.03", "7 -0.01", "8 0.12", "9 -0.14" } }, { 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 { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 3 6 7 8 9 14 rings", "6 5 17 18 19 20 21 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 21, 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 } } }