PC-Compounds ::= { { id { id cid 25692076 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { s, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 26, 27, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 12, 17, 16, 23, 15, 27, 24, 56, 24, 28, 12, 18, 28, 30, 50, 11, 12, 13, 11, 14, 19, 36, 24, 37, 38, 15, 39, 16, 20, 18, 21, 22, 20, 40, 41, 25, 42, 26, 43, 28, 44, 45, 26, 46, 47, 29, 48, 49, 51, 52, 53, 31, 32, 33, 54, 34, 55, 35, 57, 35, 58, 59 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 12, lbottom 13, right 11, rtop 36, rbottom 10, parity opposite, type planar } }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -5569, 10, -3 }, { 29559, 10, -4 }, { 13588, 10, -4 }, { -16133, 10, -4 }, { -2789, 10, -3 }, { 53103, 10, -4 }, { -54652, 10, -4 }, { 58626, 10, -4 }, { -33321, 10, -4 }, { -11708, 10, -4 }, { -26306, 10, -4 }, { -47349, 10, -4 }, { -24945, 10, -4 }, { -5864, 10, -4 }, { 7996, 10, -4 }, { 16012, 10, -4 }, { -70555, 10, -4 }, { -67987, 10, -4 }, { -3692, 10, -4 }, { 10169, 10, -4 }, { -83553, 10, -4 }, { -7883, 10, -3 }, { 37316, 10, -4 }, { -23313, 10, -4 }, { -94103, 10, -4 }, { -91795, 10, -4 }, { 1122, 10, -3 }, { 50566, 10, -4 }, { 22974, 10, -4 }, { 71619, 10, -4 }, { 78351, 10, -4 }, { 77694, 10, -4 }, { 91159, 10, -4 }, { 905, 10, -2 }, { 97233, 10, -4 }, { -31365, 10, -4 }, { -15066, 10, -4 }, { -30089, 10, -4 }, { -12112, 10, -4 }, { -8114, 10, -4 }, { 16005, 10, -4 }, { -85431, 10, -4 }, { -7714, 10, -3 }, { 39184, 10, -4 }, { 32484, 10, -4 }, { -104242, 10, -4 }, { -100125, 10, -4 }, { 9989, 10, -4 }, { 2068, 10, -4 }, { 54905, 10, -4 }, { 24427, 10, -4 }, { 3222, 10, -3 }, { 21439, 10, -4 }, { 73733, 10, -4 }, { 73119, 10, -4 }, { -1509, 10, -3 }, { 96403, 10, -4 }, { 95242, 10, -4 }, { 107205, 10, -4 } }, y { { -11873, 10, -4 }, { 3749, 10, -4 }, { 26162, 10, -4 }, { 9413, 10, -4 }, { 20108, 10, -4 }, { 9762, 10, -4 }, { -1624, 10, -4 }, { -12628, 10, -4 }, { -3696, 10, -4 }, { -183, 10, -4 }, { -1615, 10, -4 }, { -5096, 10, -4 }, { -4126, 10, -4 }, { 12427, 10, -4 }, { 13794, 10, -4 }, { 255, 10, -3 }, { -10141, 10, -4 }, { -4456, 10, -4 }, { -11427, 10, -4 }, { -1006, 10, -3 }, { -13564, 10, -4 }, { -2128, 10, -4 }, { -7348, 10, -4 }, { 9764, 10, -4 }, { -11156, 10, -4 }, { -5513, 10, -4 }, { 33215, 10, -4 }, { -2244, 10, -4 }, { 42343, 10, -4 }, { -11677, 10, -4 }, { -23212, 10, -4 }, { 799, 10, -4 }, { -22268, 10, -4 }, { 1741, 10, -4 }, { -9793, 10, -4 }, { -804, 10, -4 }, { -8577, 10, -4 }, { -10367, 10, -4 }, { 2122, 10, -3 }, { -21309, 10, -4 }, { -19034, 10, -4 }, { -17973, 10, -4 }, { 2276, 10, -4 }, { -14144, 10, -4 }, { -12659, 10, -4 }, { -13734, 10, -4 }, { -3712, 10, -4 }, { 26262, 10, -4 }, { 39143, 10, -4 }, { -22076, 10, -4 }, { 49382, 10, -4 }, { 36544, 10, -4 }, { 48001, 10, -4 }, { -32995, 10, -4 }, { 1016, 10, -3 }, { 18345, 10, -4 }, { -31248, 10, -4 }, { 11451, 10, -4 }, { -9059, 10, -4 } }, z { { 13233, 10, -4 }, { 15866, 10, -4 }, { 11943, 10, -4 }, { -29431, 10, -4 }, { -1323, 10, -3 }, { 6273, 10, -4 }, { -10413, 10, -4 }, { 1656, 10, -4 }, { 914, 10, -4 }, { 13517, 10, -4 }, { 12689, 10, -4 }, { -73, 10, -4 }, { -12025, 10, -4 }, { 12329, 10, -4 }, { 13114, 10, -4 }, { 15084, 10, -4 }, { 467, 10, -3 }, { -7843, 10, -4 }, { 15489, 10, -4 }, { 1627, 10, -3 }, { 8732, 10, -4 }, { -1658, 10, -3 }, { 11379, 10, -4 }, { -17887, 10, -4 }, { -104, 10, -4 }, { -12601, 10, -4 }, { -226, 10, -4 }, { 6145, 10, -4 }, { -3001, 10, -4 }, { -3868, 10, -4 }, { -7894, 10, -4 }, { -5288, 10, -4 }, { -13339, 10, -4 }, { -10735, 10, -4 }, { -14761, 10, -4 }, { 22271, 10, -4 }, { -10537, 10, -4 }, { -19442, 10, -4 }, { 10936, 10, -4 }, { 16494, 10, -4 }, { 18096, 10, -4 }, { 18474, 10, -4 }, { -26366, 10, -4 }, { 19766, 10, -4 }, { 3075, 10, -4 }, { 2845, 10, -4 }, { -19341, 10, -4 }, { -8625, 10, -4 }, { 818, 10, -4 }, { 2344, 10, -4 }, { 5259, 10, -4 }, { -3903, 10, -4 }, { -12232, 10, -4 }, { -6843, 10, -4 }, { -2412, 10, -4 }, { -3335, 10, -3 }, { -16474, 10, -4 }, { -11848, 10, -4 }, { -19002, 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 "018807AC00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1103614, 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 { 61045, 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 { "10 15 9511460018352197130", "10076449 9 18113621188005286097", "10930396 42 13542463142001852763", "11443803 9 13045945728750096752", "11456790 92 12103844579395592595", "11476731 38 17775567564281989320", "12498461 61 13758348956155225884", "12539745 222 15841559535410159523", "12758862 56 14979949285316877290", "13383665 225 17096082464385330069", "13383668 254 13696158337032719509", "13540713 4 17825679021027873616", "150020 25 17967535696282630922", "15198563 99 18261398785221960612", "15320294 125 16343698833699310396", "15347590 135 9295296049068297015", "15773216 30 17749946644672808290", "15840311 113 17632007658498590144", "16992752 21 17240201024163513717", "1754911 235 17095242527174393087", "1818759 1 17418096520268976910", "18603816 31 16343692253598221479", "20105231 36 18410294735854848563", "2026 5 17417536800584793038", "20505436 4 12179842831285786128", "20771845 65 17775566455495249360", "21057603 130 17489863857139523140", "21403212 168 8502655900643657154", "21792961 116 17968100789973457130", "21792965 96 18265341621213617421", "22122407 14 13985250795188969958", "22224240 67 9007056863975246720", "23569917 315 17559948991753313695", "23576562 1 17969786465478186351", "24771293 8 14273735132092755815", "249057 3 18411697729080137659", "3383291 50 14261350280155717375", "4017518 198 18410574003382418607", "4173938 188 10953750989231702293", "54039377 194 18060140933423595184", "5470011 282 18333736827833860342", "57527306 92 14345794959181134494", "57527452 28 16773800298588607822", "5776283 40 17530966907824093954", "6081469 158 18412545401712056798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68482, 10, -2 }, { 324, 10, -1 }, { 259, 10, -2 }, { 198, 10, -2 }, { 1767, 10, -2 }, { 326, 10, -2 }, { -48, 10, -2 }, { -233, 10, -1 }, { -1634, 10, -2 }, { 385, 10, -2 }, { -23, 10, -2 }, { -74, 10, -2 }, { 9, 10, -2 }, { 219, 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 { 1469246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3784, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 33, 32, 5, 42, 44, 20, 19, 23, 30, 31, 18, 37, 22, 39, 12, 14, 45, 9, 15, 36, 13, 29, 40, 7, 34, 21, 8, 24, 41, 38, 16, 43, 6, 17, 35, 1, 10, 27, 28, 26, 11, 4, 25, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.08", "10 0.03", "11 -0.18", "12 0.33", "13 0.2", "14 -0.15", "15 0.08", "16 0.08", "17 0.04", "18 0.23", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.34", "24 0.66", "25 -0.15", "26 -0.15", "27 0.28", "28 0.57", "3 -0.36", "30 0.12", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "5 -0.57", "50 0.37", "54 0.15", "55 0.15", "56 0.5", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.09" } }, { 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 { 11, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 4 5 24 anion", "5 1 7 12 17 18 rings", "6 10 14 15 16 19 20 rings", "6 17 18 21 22 25 26 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }