PC-Compounds ::= { { id { id cid 57244250 }, 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, 50 }, element { o, o, n, n, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 22, 24, 23, 25, 8, 14, 16, 9, 15, 36, 16, 17, 16, 18, 18, 43, 44, 9, 10, 26, 11, 27, 12, 28, 29, 13, 30, 31, 13, 32, 33, 34, 35, 15, 37, 38, 39, 40, 19, 20, 19, 21, 22, 41, 23, 42, 23, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 26, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 8, bottom 11, below 27, parity any, 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, 50 }, conformers { { x { { 41265, 10, -4 }, { 53717, 10, -4 }, { -22159, 10, -4 }, { -48744, 10, -4 }, { -1297, 10, -4 }, { -3179, 10, -4 }, { 15998, 10, -4 }, { -28998, 10, -4 }, { -443, 10, -2 }, { -24961, 10, -4 }, { -5181, 10, -3 }, { -32449, 10, -4 }, { -4757, 10, -3 }, { -27226, 10, -4 }, { -42421, 10, -4 }, { -8196, 10, -4 }, { 12074, 10, -4 }, { 10231, 10, -4 }, { 18496, 10, -4 }, { 20016, 10, -4 }, { 32484, 10, -4 }, { 33932, 10, -4 }, { 40176, 10, -4 }, { 43786, 10, -4 }, { 61134, 10, -4 }, { -26482, 10, -4 }, { -46892, 10, -4 }, { -14289, 10, -4 }, { -27059, 10, -4 }, { -62632, 10, -4 }, { -4987, 10, -3 }, { -29275, 10, -4 }, { -29739, 10, -4 }, { -50956, 10, -4 }, { -52493, 10, -4 }, { -46128, 10, -4 }, { -23072, 10, -4 }, { -24187, 10, -4 }, { -4548, 10, -3 }, { -45998, 10, -4 }, { 15297, 10, -4 }, { 37621, 10, -4 }, { 9449, 10, -4 }, { 24868, 10, -4 }, { 4978, 10, -3 }, { 49393, 10, -4 }, { 34385, 10, -4 }, { 7176, 10, -3 }, { 5948, 10, -3 }, { 58338, 10, -4 } }, y { { 22172, 10, -4 }, { -384, 10, -4 }, { -8868, 10, -4 }, { -7571, 10, -4 }, { 1431, 10, -4 }, { -2081, 10, -3 }, { -32765, 10, -4 }, { 4202, 10, -4 }, { 1972, 10, -4 }, { 13892, 10, -4 }, { 15241, 10, -4 }, { 27179, 10, -4 }, { 25254, 10, -4 }, { -19481, 10, -4 }, { -20547, 10, -4 }, { -9461, 10, -4 }, { 922, 10, -4 }, { -20985, 10, -4 }, { -10415, 10, -4 }, { 11706, 10, -4 }, { -10836, 10, -4 }, { 11366, 10, -4 }, { 84, 10, -4 }, { 3217, 10, -3 }, { -5469, 10, -4 }, { 8743, 10, -4 }, { -2113, 10, -4 }, { 16212, 10, -4 }, { 93, 10, -2 }, { 13595, 10, -4 }, { 19507, 10, -4 }, { 32368, 10, -4 }, { 33637, 10, -4 }, { 21712, 10, -4 }, { 34882, 10, -4 }, { -4124, 10, -4 }, { -29277, 10, -4 }, { -1734, 10, -3 }, { -24491, 10, -4 }, { -27669, 10, -4 }, { 20623, 10, -4 }, { -1948, 10, -3 }, { -39991, 10, -4 }, { -35922, 10, -4 }, { 40076, 10, -4 }, { 27968, 10, -4 }, { 36515, 10, -4 }, { -5142, 10, -4 }, { 689, 10, -4 }, { -15854, 10, -4 } }, z { { -8186, 10, -4 }, { 2209, 10, -4 }, { -567, 10, -4 }, { -10966, 10, -4 }, { -3094, 10, -4 }, { 5986, 10, -4 }, { 12544, 10, -4 }, { -1599, 10, -4 }, { -757, 10, -4 }, { 9697, 10, -4 }, { -2408, 10, -4 }, { 8594, 10, -4 }, { 831, 10, -3 }, { -9441, 10, -4 }, { -8646, 10, -4 }, { 858, 10, -4 }, { -1775, 10, -4 }, { 7171, 10, -4 }, { 3466, 10, -4 }, { -5595, 10, -4 }, { 4799, 10, -4 }, { -4301, 10, -4 }, { 901, 10, -4 }, { 1668, 10, -4 }, { -8868, 10, -4 }, { -11294, 10, -4 }, { 912, 10, -3 }, { 9678, 10, -4 }, { 19449, 10, -4 }, { -1701, 10, -4 }, { -12336, 10, -4 }, { -537, 10, -4 }, { 17024, 10, -4 }, { 18126, 10, -4 }, { 6533, 10, -4 }, { -20203, 10, -4 }, { -6767, 10, -4 }, { -19777, 10, -4 }, { 1124, 10, -4 }, { -16162, 10, -4 }, { -9696, 10, -4 }, { 8917, 10, -4 }, { 15307, 10, -4 }, { 8827, 10, -4 }, { -2928, 10, -4 }, { 10077, 10, -4 }, { 5213, 10, -4 }, { -6313, 10, -4 }, { -17764, 10, -4 }, { -10907, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03697A5A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1020708, 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 { 50803, 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 { "10595046 47 18341329002118941366", "10906281 52 18260562143104013910", "11089746 13 18409448085767101340", "12107183 9 17907295451192962003", "12236239 1 18413105052666377502", "12644460 14 17749384811383522098", "12788726 201 18271794740803490207", "13140716 1 18261112980642940768", "13583140 156 18041290859507720361", "13631057 29 18339356474628817135", "14739800 52 18127110082776286888", "14790565 3 18334862731434342036", "15183329 4 18271531884335557942", "15196674 1 18410574032522971380", "15420108 30 17263017853251002200", "17492 89 18339641132192586075", "17844677 252 18341338884817447468", "18681886 176 18201995539189776186", "20511986 3 18338498756342108121", "20715895 44 17474665054190226729", "20739085 24 17894354358701625932", "21033648 144 17895186753217137862", "21033650 10 18056790747738767708", "21267235 1 18411985797406647559", "21709351 56 18409445877805654564", "21781055 127 16699772225685629243", "22393880 68 18341891878952598773", "23402539 116 18272085006754608741", "235170 7 16916801719860994869", "23557571 272 17704071789460521395", "23559900 14 17774160085122040758", "245318 6 17533793859794489332", "25147074 1 18336535015342209147", "266924 1 18411125927684500223", "335352 9 18335141978092847710", "3472631 163 18271247123656209293", "34797466 226 17273986907134310244", "350125 39 18334012766349884604", "4214541 1 18341895181908972077", "474 4 18259987063134287603", "5104073 3 18187925122837519464", "54446538 1 18412543223409354628", "59755656 215 18129669586794269918", "6034566 193 17388561554856029892", "6328613 192 18187657955146328156", "633830 44 18410008866698761046", "67856867 119 18337660958314152258", "9981440 41 18262514930513528699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47784, 10, -2 }, { 1272, 10, -2 }, { 331, 10, -2 }, { 99, 10, -2 }, { 31, 10, -1 }, { 75, 10, -2 }, { 3, 10, -2 }, { 53, 10, -1 }, { -228, 10, -2 }, { -42, 10, -2 }, { 71, 10, -2 }, { -18, 10, -2 }, { -21, 10, -2 }, { -199, 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 { 1030762, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2613, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 9, 15, 2, 14, 12, 11, 8, 6, 4, 3, 16, 13, 19, 7, 20, 10, 18, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.36", "14 0.37", "15 0.27", "16 0.72", "17 0.31", "18 0.41", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.28", "25 0.28", "3 -0.84", "36 0.36", "4 -0.9", "41 0.15", "42 0.15", "43 0.4", "44 0.4", "5 -0.62", "6 -0.62", "7 -0.9", "8 0.37", "9 0.27" } }, { 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 { 46, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 7 donor", "4 3 5 6 16 cation", "6 17 19 20 21 22 23 rings", "6 3 4 8 9 14 15 rings", "6 5 6 16 17 18 19 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }