PC-Compounds ::= { { id { id cid 71819 }, 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 }, element { cl, cl, o, o, o, o, o, n, n, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 20, 20, 17, 21, 16, 38, 15, 9, 9, 10, 12, 15, 24, 11, 27, 28, 13, 14, 16, 29, 30, 18, 31, 19, 32, 20, 33, 34, 18, 19, 35, 36, 37, 22, 23, 25, 39, 26, 40, 25, 26, 41, 42 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -56542, 10, -4 }, { -57181, 10, -4 }, { 20365, 10, -4 }, { -48368, 10, -4 }, { -59663, 10, -4 }, { 68419, 10, -4 }, { 77278, 10, -4 }, { -39741, 10, -4 }, { 67683, 10, -4 }, { -28171, 10, -4 }, { -15254, 10, -4 }, { -40478, 10, -4 }, { -4619, 10, -4 }, { -14067, 10, -4 }, { -50012, 10, -4 }, { -47598, 10, -4 }, { 8657, 10, -4 }, { 7381, 10, -4 }, { -2067, 10, -4 }, { -48852, 10, -4 }, { 32129, 10, -4 }, { 32971, 10, -4 }, { 42728, 10, -4 }, { 55616, 10, -4 }, { 44817, 10, -4 }, { 54572, 10, -4 }, { -28407, 10, -4 }, { -28555, 10, -4 }, { -45952, 10, -4 }, { -3055, 10, -3 }, { -5502, 10, -4 }, { -2225, 10, -3 }, { -57769, 10, -4 }, { -42224, 10, -4 }, { 15485, 10, -4 }, { -112, 10, -3 }, { -38639, 10, -4 }, { -52978, 10, -4 }, { 24788, 10, -4 }, { 41921, 10, -4 }, { 45289, 10, -4 }, { 62779, 10, -4 } }, y { { 24717, 10, -4 }, { 29878, 10, -4 }, { -8916, 10, -4 }, { -37041, 10, -4 }, { 1994, 10, -4 }, { 18624, 10, -4 }, { -1001, 10, -4 }, { -1799, 10, -4 }, { 7066, 10, -4 }, { 294, 10, -3 }, { -211, 10, -4 }, { -16216, 10, -4 }, { -5428, 10, -4 }, { 2111, 10, -4 }, { 6379, 10, -4 }, { -2308, 10, -3 }, { -6063, 10, -4 }, { -8363, 10, -4 }, { -825, 10, -4 }, { 21241, 10, -4 }, { -4942, 10, -4 }, { 7783, 10, -4 }, { -13806, 10, -4 }, { 2986, 10, -4 }, { 11782, 10, -4 }, { -9808, 10, -4 }, { 1359, 10, -3 }, { -212, 10, -3 }, { -18302, 10, -4 }, { -20589, 10, -4 }, { -7301, 10, -4 }, { 6301, 10, -4 }, { -192, 10, -2 }, { -21605, 10, -4 }, { -1265, 10, -3 }, { 1018, 10, -4 }, { 24997, 10, -4 }, { -41081, 10, -4 }, { 14895, 10, -4 }, { -2377, 10, -3 }, { 21841, 10, -4 }, { -16926, 10, -4 } }, z { { 16245, 10, -4 }, { -12447, 10, -4 }, { -16118, 10, -4 }, { 9509, 10, -4 }, { -8612, 10, -4 }, { 13385, 10, -4 }, { 9112, 10, -4 }, { 2559, 10, -4 }, { 8559, 10, -4 }, { 1009, 10, -3 }, { 3116, 10, -4 }, { 567, 10, -4 }, { 10384, 10, -4 }, { -10534, 10, -4 }, { -2265, 10, -4 }, { 12081, 10, -4 }, { -9791, 10, -4 }, { 3908, 10, -4 }, { -17011, 10, -4 }, { 589, 10, -4 }, { -9987, 10, -4 }, { -4634, 10, -4 }, { -9364, 10, -4 }, { 2281, 10, -4 }, { 1553, 10, -4 }, { -3176, 10, -4 }, { 12362, 10, -4 }, { 19818, 10, -4 }, { -8709, 10, -4 }, { -902, 10, -4 }, { 21049, 10, -4 }, { -1632, 10, -3 }, { 1328, 10, -3 }, { 21501, 10, -4 }, { 9743, 10, -4 }, { -27677, 10, -4 }, { 477, 10, -4 }, { 17056, 10, -4 }, { -5285, 10, -4 }, { -13604, 10, -4 }, { 5645, 10, -4 }, { -2796, 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 "0001188B0000000A" }, { 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 { 813466, 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 { 45755, 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 18272086145606594762", "10291535 26 18201446831543535905", "10835480 77 18201999889279704737", "12236239 1 17346597444004470382", "12596602 18 18409164433510744314", "12616971 3 16588317089308269015", "13533116 47 18189617138579719218", "13583140 156 18202565098765764511", "13685833 64 12468357943016447996", "13911987 19 16271924887775363213", "14767858 380 15697991929509545548", "15188451 53 17968938724527768867", "15348495 7 18408606984798661192", "17349148 13 16153715331452285575", "17844677 252 18336275633966756565", "19489759 90 18260268551433704389", "20157964 124 17917712366784569734", "20511986 3 18187356580937041275", "21130935 74 18259981583595321146", "21150785 3 16845563219505442293", "21267235 1 13551191053341181724", "21315763 129 18335140946261693580", "21424621 283 18126014754784357881", "23081809 10 17167870789575031118", "23402539 116 17603304873158971431", "23522609 53 17023770951833754204", "23559900 14 18199479761379323782", "23569914 2 17693605512575873808", "2838139 119 18059572430088782880", "312425 54 18187647977230242186", "32027 91 18053677875211796142", "328310 630 17561090180909857425", "397830 11 18271251615732967178", "4073 2 18411143536575621170", "465052 167 13551481345542846802", "5104073 3 18411989030884012554", "5283173 99 18410014308469764901", "5364581 5 18337955721994192105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4995, 10, -1 }, { 1956, 10, -2 }, { 261, 10, -2 }, { 146, 10, -2 }, { 171, 10, -1 }, { 58, 10, -2 }, { 8, 10, -2 }, { -736, 10, -2 }, { -525, 10, -2 }, { -585, 10, -2 }, { -71, 10, -2 }, { -39, 10, -2 }, { -24, 10, -2 }, { 225, 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 { 1035551, 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 { 2867, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 92, 78, 4, 54, 108, 66, 81, 70, 53, 103, 109, 46, 63, 37, 8, 29, 36, 88, 58, 43, 22, 60, 69, 91, 61, 65, 24, 34, 32, 90, 19, 40, 26, 101, 16, 104, 41, 51, 62, 48, 93, 97, 27, 68, 87, 56, 89, 106, 64, 110, 28, 73, 86, 95, 18, 6, 17, 47, 80, 39, 71, 75, 15, 33, 21, 52, 100, 55, 14, 42, 44, 13, 96, 35, 59, 50, 102, 94, 99, 12, 2, 72, 82, 57, 38, 1, 23, 3, 76, 85, 83, 112, 45, 11, 5, 9, 49, 20, 111, 98, 79, 84, 74, 31, 67, 30, 77, 107, 105, 25, 7 } } } } }, 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 { "35", "1 -0.29", "10 0.44", "11 -0.14", "12 0.3", "13 -0.15", "14 -0.15", "15 0.57", "16 0.28", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.29", "20 0.64", "21 0.08", "22 -0.15", "23 -0.15", "24 0.13", "25 -0.15", "26 -0.15", "3 -0.17", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "38 0.4", "39 0.15", "4 -0.68", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.66", "9 0.91" } }, { 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 { 9, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "6 11 13 14 17 18 19 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 1 } } }