PC-Compounds ::= { { id { id cid 634060 }, 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 13, 17, 18, 24, 8, 10, 11, 9, 14, 18, 12, 24, 37, 9, 31, 32, 33, 34, 12, 13, 14, 35, 17, 15, 36, 16, 19, 17, 20, 21, 22, 38, 23, 39, 25, 26, 23, 40, 41, 27, 28, 42, 29, 43, 46, 47, 48, 30, 44, 30, 45, 49 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 15329, 10, -4 }, { 43087, 10, -4 }, { -44723, 10, -4 }, { 19712, 10, -4 }, { 1591, 10, -4 }, { -26414, 10, -4 }, { 16481, 10, -4 }, { -3027, 10, -4 }, { -16898, 10, -4 }, { 14986, 10, -4 }, { -805, 10, -3 }, { 22162, 10, -4 }, { 21658, 10, -4 }, { -21263, 10, -4 }, { 36096, 10, -4 }, { 43367, 10, -4 }, { 36728, 10, -4 }, { -40085, 10, -4 }, { 42535, 10, -4 }, { 57079, 10, -4 }, { -4984, 10, -3 }, { 56194, 10, -4 }, { 63456, 10, -4 }, { 15634, 10, -4 }, { -53588, 10, -4 }, { -55238, 10, -4 }, { 8602, 10, -4 }, { -62824, 10, -4 }, { -64476, 10, -4 }, { -68269, 10, -4 }, { -3523, 10, -4 }, { 3978, 10, -4 }, { -20919, 10, -4 }, { -16178, 10, -4 }, { -41, 10, -2 }, { -28143, 10, -4 }, { 10246, 10, -4 }, { 37099, 10, -4 }, { 62959, 10, -4 }, { 61167, 10, -4 }, { 7409, 10, -3 }, { -494, 10, -2 }, { -52343, 10, -4 }, { -65777, 10, -4 }, { -68715, 10, -4 }, { 11693, 10, -4 }, { -2203, 10, -4 }, { 11115, 10, -4 }, { -75461, 10, -4 } }, y { { 22652, 10, -4 }, { -1748, 10, -3 }, { -8085, 10, -4 }, { -32583, 10, -4 }, { 6, 10, -3 }, { -2417, 10, -4 }, { -21435, 10, -4 }, { -3257, 10, -4 }, { -9731, 10, -4 }, { 51, 10, -3 }, { 398, 10, -3 }, { -9453, 10, -4 }, { 134, 10, -2 }, { 3256, 10, -4 }, { 14847, 10, -4 }, { 4409, 10, -4 }, { -8258, 10, -4 }, { -3071, 10, -4 }, { 26849, 10, -4 }, { 5928, 10, -4 }, { 2784, 10, -4 }, { 28342, 10, -4 }, { 17895, 10, -4 }, { -32207, 10, -4 }, { 16112, 10, -4 }, { -5059, 10, -4 }, { -4397, 10, -3 }, { 21655, 10, -4 }, { 484, 10, -4 }, { 13841, 10, -4 }, { 5979, 10, -4 }, { -1002, 10, -3 }, { -10654, 10, -4 }, { -19886, 10, -4 }, { 8099, 10, -4 }, { 7111, 10, -4 }, { -21316, 10, -4 }, { 3515, 10, -3 }, { -2075, 10, -4 }, { 37657, 10, -4 }, { 19066, 10, -4 }, { 22279, 10, -4 }, { -15475, 10, -4 }, { 32055, 10, -4 }, { -5599, 10, -4 }, { -53171, 10, -4 }, { -42685, 10, -4 }, { -44817, 10, -4 }, { 18157, 10, -4 } }, z { { -8939, 10, -4 }, { 12801, 10, -4 }, { -21063, 10, -4 }, { -11729, 10, -4 }, { -3153, 10, -4 }, { -7665, 10, -4 }, { 8491, 10, -4 }, { -16732, 10, -4 }, { -16233, 10, -4 }, { -383, 10, -4 }, { 6012, 10, -4 }, { 5077, 10, -4 }, { -3945, 10, -4 }, { 3912, 10, -4 }, { -1343, 10, -4 }, { 4329, 10, -4 }, { 7814, 10, -4 }, { -10818, 10, -4 }, { -4615, 10, -4 }, { 6743, 10, -4 }, { -1456, 10, -4 }, { -2199, 10, -4 }, { 3472, 10, -4 }, { -142, 10, -4 }, { -2833, 10, -4 }, { 869, 10, -3 }, { 6112, 10, -4 }, { 6028, 10, -4 }, { 1755, 10, -3 }, { 16218, 10, -4 }, { -22638, 10, -4 }, { -21774, 10, -4 }, { -26382, 10, -4 }, { -12122, 10, -4 }, { 15244, 10, -4 }, { 11321, 10, -4 }, { 16529, 10, -4 }, { -9049, 10, -4 }, { 11156, 10, -4 }, { -4743, 10, -4 }, { 5348, 10, -4 }, { -10741, 10, -4 }, { 9807, 10, -4 }, { 4993, 10, -4 }, { 25486, 10, -4 }, { 1076, 10, -4 }, { 5034, 10, -4 }, { 16725, 10, -4 }, { 23117, 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 "0009ACCC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1241742, 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 { 50769, 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 { "10411042 1 17832702367074993754", "10554248 39 17773307930126586685", "10674148 151 18060143163704164420", "10906281 52 18335991929875671508", "11135926 11 18409439285147048998", "11421498 54 18202283576148522065", "1200032 147 17345775022455851643", "12035758 1 16950279645803658104", "12166972 35 10953460738871538239", "12236239 1 18201996659865140468", "12539765 74 17988652943214569844", "12596602 18 18334297557109634233", "12788726 201 17274548629048838897", "13631057 29 18056752359685326495", "13782708 43 15574980737895193664", "14790565 3 18338794632259753356", "14849402 71 18190466149760021852", "15183329 4 18059852891822321013", "15238133 3 17704064097232090818", "15475509 35 15936956441754754264", "1577012 14 18201435913330396164", "17913733 40 18409458006962038715", "19319366 153 18343579625132978874", "19377110 9 18341331171810700671", "20511986 3 17917698081502063185", "20739085 24 18187647981546386540", "21033648 29 18268705190196083192", "21421861 104 18268144266849780042", "21424621 283 18200590427606814792", "21623969 137 18040719181600426713", "22122407 14 18341344378376921745", "2303208 19 16515397439483524033", "23081809 10 18202273719414874437", "24771293 8 18197768007418955640", "25222932 49 16515678991637686907", "312425 54 17385729071880997545", "3178227 256 18261107427614769842", "335352 9 18334568084826441644", "3411729 13 18343306933353806599", "3663271 9 18335143103052552185", "38695281 34 18410569613033363382", "397830 11 18114471110920811993", "4093350 32 18060140930041393878", "4144715 1 18189348879333280121", "4340502 62 18334019401504300370", "5104073 3 18186795919778981875", "5758199 1 18411136982851082056", "7226269 152 17131837573277598665", "8272917 22 18411700950321212990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57897, 10, -2 }, { 1688, 10, -2 }, { 353, 10, -2 }, { 143, 10, -2 }, { 1519, 10, -2 }, { 331, 10, -2 }, { -28, 10, -2 }, { -1262, 10, -2 }, { 595, 10, -2 }, { -416, 10, -2 }, { 13, 10, -2 }, { 175, 10, -2 }, { 33, 10, -2 }, { -151, 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 { 1275519, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3076, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 12, 8, 6, 7, 9, 2, 5, 11, 3, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.11", "11 -0.05", "12 0.12", "13 0.47", "14 -0.04", "15 0.09", "16 0.09", "17 0.47", "18 0.54", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 0.57", "25 -0.15", "26 -0.15", "27 0.06", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "6 -0.47", "7 -0.54", "8 0.37", "9 0.3" } }, { 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 { 58, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "6 10 12 13 15 16 17 rings", "6 15 16 19 20 22 23 rings", "6 21 25 26 28 29 30 rings", "6 5 6 8 9 11 14 rings" } } }, count { heavy-atom 30, 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 } } }