PC-Compounds ::= { { id { id cid 61090780 }, 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 }, element { o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 13, 20, 11, 6, 11, 23, 17, 34, 35, 6, 7, 9, 10, 12, 21, 22, 11, 13, 15, 14, 24, 16, 25, 26, 27, 28, 18, 16, 30, 17, 29, 31, 19, 19, 32, 33, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, 38 }, conformers { { x { { -129, 10, -2 }, { -1312, 10, -4 }, { 71, 10, -2 }, { -47092, 10, -4 }, { 29904, 10, -4 }, { 21121, 10, -4 }, { 24836, 10, -4 }, { -16694, 10, -4 }, { 43679, 10, -4 }, { 26114, 10, -4 }, { -3081, 10, -4 }, { 20026, 10, -4 }, { -21161, 10, -4 }, { 48671, 10, -4 }, { -25305, 10, -4 }, { 3989, 10, -3 }, { -38382, 10, -4 }, { -34239, 10, -4 }, { -42849, 10, -4 }, { -18323, 10, -4 }, { 1688, 10, -3 }, { 32781, 10, -4 }, { 3997, 10, -4 }, { 50662, 10, -4 }, { 20032, 10, -4 }, { 11755, 10, -4 }, { 16589, 10, -4 }, { 2814, 10, -3 }, { -21826, 10, -4 }, { 59397, 10, -4 }, { 43793, 10, -4 }, { -38412, 10, -4 }, { -53021, 10, -4 }, { -56569, 10, -4 }, { -43857, 10, -4 }, { -10394, 10, -4 }, { -26595, 10, -4 }, { -21081, 10, -4 } }, y { { -15916, 10, -4 }, { 19534, 10, -4 }, { 1069, 10, -4 }, { 17342, 10, -4 }, { -66, 10, -2 }, { 2724, 10, -4 }, { -18618, 10, -4 }, { 4739, 10, -4 }, { -4799, 10, -4 }, { 13851, 10, -4 }, { 9202, 10, -4 }, { -1523, 10, -3 }, { -7661, 10, -4 }, { 6328, 10, -4 }, { 13042, 10, -4 }, { 15653, 10, -4 }, { 8945, 10, -4 }, { -11757, 10, -4 }, { -3453, 10, -4 }, { -28395, 10, -4 }, { -23552, 10, -4 }, { -26153, 10, -4 }, { -7149, 10, -4 }, { -11954, 10, -4 }, { 21557, 10, -4 }, { -8071, 10, -4 }, { -2431, 10, -3 }, { -10922, 10, -4 }, { 22708, 10, -4 }, { 7736, 10, -4 }, { 24321, 10, -4 }, { -21233, 10, -4 }, { -6746, 10, -4 }, { 1437, 10, -3 }, { 26327, 10, -4 }, { -33657, 10, -4 }, { -27011, 10, -4 }, { -34725, 10, -4 } }, z { { -13547, 10, -4 }, { -11207, 10, -4 }, { 578, 10, -4 }, { 15077, 10, -4 }, { 4942, 10, -4 }, { -576, 10, -4 }, { 12237, 10, -4 }, { -1954, 10, -4 }, { 3692, 10, -4 }, { -7346, 10, -4 }, { -4571, 10, -4 }, { 26312, 10, -4 }, { -6523, 10, -4 }, { -308, 10, -3 }, { 522, 10, -3 }, { -8598, 10, -4 }, { 7826, 10, -4 }, { -3918, 10, -4 }, { 3255, 10, -4 }, { -17818, 10, -4 }, { 6525, 10, -4 }, { 13023, 10, -4 }, { 5672, 10, -4 }, { 7953, 10, -4 }, { -11847, 10, -4 }, { 26318, 10, -4 }, { 31372, 10, -4 }, { 32281, 10, -4 }, { 8804, 10, -4 }, { -4047, 10, -4 }, { -13854, 10, -4 }, { -714, 10, -3 }, { 5227, 10, -4 }, { 1698, 10, -3 }, { 18406, 10, -4 }, { -23237, 10, -4 }, { -24864, 10, -4 }, { -9315, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A42BDC00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 821999, 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 { 40595, 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 { "10090160 65 17458626757058081268", "10369192 42 16195336421342166432", "10616163 171 18271526510772528998", "11578080 2 18049685720495553437", "12107183 9 17686620139215429121", "12166972 35 10663813070493023058", "12236239 1 18409731772588522985", "12500047 106 17561082509823472631", "12507557 5 12823290221604317854", "12553582 1 18114170922328441648", "12596602 18 18336842934996590145", "12670545 47 16558741347454609467", "13167823 11 18410295830311138812", "13583140 156 18040719199365923077", "14341114 328 18260832613493693586", "14386348 63 15791735191545376665", "15375462 189 18334009476019573656", "15537594 2 18260554402897765142", "16752209 62 17988348343632530343", "1813 80 17749683917010949060", "19050596 39 18407759240085727752", "19422 9 18409449201936144486", "20511986 3 18337094748570581085", "20554085 129 17345750760391169265", "20645477 70 17822839910090439350", "20681677 155 18202847664685046354", "21033648 29 15338833132165583539", "212916 134 17632008642457076457", "21618674 53 18410863191269819842", "21618674 57 16200440134842277014", "2255824 54 18040719203587037436", "23559900 14 17417548920760475476", "23598288 3 18190727661717320885", "23598291 2 18335699425164397484", "23728640 28 18130508638731370543", "2871803 45 17822004303181430966", "34934 24 18333729113270665397", "469060 322 15069184644252802811", "474 4 17968943136002377580", "5104073 3 18410011065690342464", "602551 16 17703784877250678894", "633830 44 18187373176959412844", "7064713 232 18201714024941278802" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 954, 10, -2 }, { 228, 10, -2 }, { 16, 10, -1 }, { 72, 10, -2 }, { 77, 10, -2 }, { -54, 10, -2 }, { -195, 10, -2 }, { -166, 10, -2 }, { -42, 10, -2 }, { 4, 10, -1 }, { -19, 10, -2 }, { 93, 10, -2 }, { -276, 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 { 830389, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 217, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 10, 15, 14, 1, 23, 6, 5, 18, 9, 17, 12, 22, 11, 7, 20, 19, 4, 2, 16, 8, 21, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 -0.15", "11 0.54", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.28", "23 0.37", "24 0.15", "25 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "4 -0.9", "5 -0.14", "6 0.12", "7 0.14", "8 0.09", "9 -0.15" } }, { 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 { 5, 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 12 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "6 5 6 9 10 14 16 rings", "6 8 13 15 17 18 19 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 2 } } }