PC-Compounds ::= { { id { id cid 72078927 }, 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 10, rbottom 36, parity any, 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 { { -57144, 10, -4 }, { 29076, 10, -4 }, { 15483, 10, -4 }, { -14293, 10, -4 }, { -25507, 10, -4 }, { 5313, 10, -3 }, { -5432, 10, -3 }, { 57647, 10, -4 }, { -33686, 10, -4 }, { -12274, 10, -4 }, { -26905, 10, -4 }, { -47741, 10, -4 }, { -24956, 10, -4 }, { -5204, 10, -4 }, { 8688, 10, -4 }, { 15511, 10, -4 }, { -71473, 10, -4 }, { -67946, 10, -4 }, { -5451, 10, -4 }, { 8441, 10, -4 }, { -84871, 10, -4 }, { -78211, 10, -4 }, { 36383, 10, -4 }, { -21793, 10, -4 }, { -94834, 10, -4 }, { -91569, 10, -4 }, { 1422, 10, -3 }, { 50002, 10, -4 }, { 26887, 10, -4 }, { 7081, 10, -3 }, { 77061, 10, -4 }, { 77535, 10, -4 }, { 90036, 10, -4 }, { 90508, 10, -4 }, { 96759, 10, -4 }, { -32185, 10, -4 }, { -15609, 10, -4 }, { -30424, 10, -4 }, { -10525, 10, -4 }, { -10828, 10, -4 }, { 13613, 10, -4 }, { -87495, 10, -4 }, { -75772, 10, -4 }, { 31246, 10, -4 }, { 37666, 10, -4 }, { -105268, 10, -4 }, { -99453, 10, -4 }, { 12611, 10, -4 }, { 5652, 10, -4 }, { 53441, 10, -4 }, { 35554, 10, -4 }, { 26215, 10, -4 }, { 28738, 10, -4 }, { 71935, 10, -4 }, { 73359, 10, -4 }, { -12261, 10, -4 }, { 94905, 10, -4 }, { 95755, 10, -4 }, { 106861, 10, -4 } }, y { { 14764, 10, -4 }, { 1829, 10, -3 }, { 8014, 10, -4 }, { -29523, 10, -4 }, { -17187, 10, -4 }, { 1091, 10, -3 }, { -10588, 10, -4 }, { 592, 10, -4 }, { 2096, 10, -4 }, { 14644, 10, -4 }, { 13366, 10, -4 }, { 689, 10, -4 }, { -983, 10, -3 }, { 10694, 10, -4 }, { 11903, 10, -4 }, { 17061, 10, -4 }, { 5205, 10, -4 }, { -8161, 10, -4 }, { 19802, 10, -4 }, { 21008, 10, -4 }, { 9242, 10, -4 }, { -17807, 10, -4 }, { 11116, 10, -4 }, { -18858, 10, -4 }, { -503, 10, -4 }, { -13858, 10, -4 }, { -5642, 10, -4 }, { 7576, 10, -4 }, { -9925, 10, -4 }, { -433, 10, -3 }, { -11189, 10, -4 }, { -2323, 10, -4 }, { -16039, 10, -4 }, { -7175, 10, -4 }, { -14034, 10, -4 }, { 22139, 10, -4 }, { -672, 10, -3 }, { -15744, 10, -4 }, { 6805, 10, -4 }, { 22937, 10, -4 }, { 25116, 10, -4 }, { 19651, 10, -4 }, { -28268, 10, -4 }, { 1825, 10, -4 }, { 17461, 10, -4 }, { 2409, 10, -4 }, { -21298, 10, -4 }, { -12103, 10, -4 }, { -6628, 10, -4 }, { -1293, 10, -4 }, { -8837, 10, -4 }, { -20343, 10, -4 }, { -36, 10, -2 }, { -12822, 10, -4 }, { 2876, 10, -4 }, { -35473, 10, -4 }, { -21379, 10, -4 }, { -5621, 10, -4 }, { -17812, 10, -4 } }, z { { 6519, 10, -4 }, { -1972, 10, -4 }, { -23935, 10, -4 }, { 143, 10, -4 }, { -15257, 10, -4 }, { -9001, 10, -4 }, { 2706, 10, -4 }, { 11645, 10, -4 }, { 365, 10, -3 }, { -1089, 10, -4 }, { -737, 10, -4 }, { 4058, 10, -4 }, { 8045, 10, -4 }, { -12447, 10, -4 }, { -12786, 10, -4 }, { -1768, 10, -4 }, { 5754, 10, -4 }, { 3656, 10, -4 }, { 9929, 10, -4 }, { 9591, 10, -4 }, { 6925, 10, -4 }, { 2701, 10, -4 }, { 7957, 10, -4 }, { -3722, 10, -4 }, { 5942, 10, -4 }, { 3857, 10, -4 }, { -27857, 10, -4 }, { 2387, 10, -4 }, { -34955, 10, -4 }, { 9985, 10, -4 }, { 20399, 10, -4 }, { -2071, 10, -4 }, { 18758, 10, -4 }, { -3712, 10, -4 }, { 6701, 10, -4 }, { -4371, 10, -4 }, { 12797, 10, -4 }, { 15498, 10, -4 }, { -21099, 10, -4 }, { 18844, 10, -4 }, { 18219, 10, -4 }, { 8554, 10, -4 }, { 1073, 10, -4 }, { 10732, 10, -4 }, { 16792, 10, -4 }, { 682, 10, -3 }, { 3119, 10, -4 }, { -19135, 10, -4 }, { -34609, 10, -4 }, { 2072, 10, -3 }, { -28349, 10, -4 }, { -38211, 10, -4 }, { -43699, 10, -4 }, { 29844, 10, -4 }, { -10578, 10, -4 }, { -7386, 10, -4 }, { 26866, 10, -4 }, { -13096, 10, -4 }, { 5423, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "044BD64F00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1106126, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, 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 { "10076449 9 12829492532553258789", "10299344 5 18186239524336212848", "10533779 47 16415489220842117350", "10930396 42 18201433666803582766", "11456790 92 17418378008415043929", "12498461 61 18202274814674382406", "12539745 222 18340486673360560953", "12592606 108 18186801391572481032", "12758862 56 18340762723486803561", "13540713 4 17058104185742883068", "13811026 1 17988932145710007751", "150020 25 12901552342630858952", "15198563 99 14129332933001379902", "15320294 125 18408881846159246110", "15347590 135 16272214067469670675", "15773216 30 12901809589792876752", "15840311 113 17385728049045856332", "1818759 1 18113338604621006346", "20105231 36 14779267519049196409", "2026 5 17968370140094240202", "21057603 130 17748825238197411518", "21304304 249 18408605881039571422", "21403212 168 15770056121123538252", "22122407 14 11959148897289529066", "22224240 67 16128654154541436148", "23569917 315 17895762932604424043", "23576562 1 13335318527357726387", "3178227 256 16988560217309602536", "3383291 50 18272373087634321643", "4173938 188 14764340588071704639", "4353968 344 18412816990185852765", "4366758 6 16486976201945702598", "439807 62 17967250897744843378", "5028188 123 13551476986420054275", "54039377 194 18113336397350785096", "57527452 28 18040999531285273394", "6081469 158 16515400755889295042" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68482, 10, -2 }, { 3235, 10, -2 }, { 223, 10, -2 }, { 197, 10, -2 }, { 1399, 10, -2 }, { 29, 10, -2 }, { 181, 10, -2 }, { 151, 10, -1 }, { -1681, 10, -2 }, { -88, 10, -2 }, { -13, 10, -2 }, { 372, 10, -2 }, { 65, 10, -2 }, { -119, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1468784, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3784, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 91, 78, 16, 81, 51, 11, 96, 86, 55, 65, 22, 94, 18, 77, 31, 79, 57, 73, 83, 70, 49, 97, 29, 35, 8, 28, 25, 50, 41, 87, 64, 59, 48, 67, 88, 95, 68, 12, 46, 71, 74, 75, 93, 90, 39, 82, 72, 43, 60, 14, 26, 56, 54, 85, 62, 20, 66, 92, 42, 69, 21, 6, 52, 76, 33, 84, 37, 61, 5, 34, 89, 32, 19, 24, 17, 38, 3, 45, 53, 13, 40, 30, 10, 63, 36, 80, 58, 9, 47, 7, 15, 27, 44, 23, 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, 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 "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, 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 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }