PC-Compounds ::= { { id { id cid 55843698 }, 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 }, element { cl, s, 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, 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, 2, 2, 2, 2, 3, 3, 3, 3, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 20, 4, 5, 9, 15, 6, 7, 16, 21, 22, 11, 30, 18, 22, 45, 12, 13, 14, 31, 32, 33, 34, 35, 36, 37, 38, 39, 17, 20, 18, 40, 41, 19, 42, 43, 44, 22, 23, 24, 25, 26, 24, 46, 47, 27, 48, 28, 49, 29, 50, 29, 51, 52 }, order { single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 50, 51, 52 }, conformers { { x { { 51014, 10, -4 }, { 31087, 10, -4 }, { -31331, 10, -4 }, { 36954, 10, -4 }, { 19487, 10, -4 }, { -19532, 10, -4 }, { -32877, 10, -4 }, { -836, 10, -3 }, { 43059, 10, -4 }, { -8472, 10, -4 }, { 44441, 10, -4 }, { 56675, 10, -4 }, { 46315, 10, -4 }, { 31741, 10, -4 }, { 26723, 10, -4 }, { -32715, 10, -4 }, { 14179, 10, -4 }, { -21272, 10, -4 }, { 103, 10, -2 }, { 35386, 10, -4 }, { -4554, 10, -3 }, { -2771, 10, -4 }, { 18964, 10, -4 }, { 31507, 10, -4 }, { -57479, 10, -4 }, { -44813, 10, -4 }, { -68689, 10, -4 }, { -56022, 10, -4 }, { -67959, 10, -4 }, { 45173, 10, -4 }, { 58337, 10, -4 }, { 65741, 10, -4 }, { 55491, 10, -4 }, { 48408, 10, -4 }, { 54739, 10, -4 }, { 3749, 10, -3 }, { 33792, 10, -4 }, { 27976, 10, -4 }, { 23658, 10, -4 }, { -42227, 10, -4 }, { -33007, 10, -4 }, { 7387, 10, -4 }, { -20729, 10, -4 }, { -22813, 10, -4 }, { -3336, 10, -4 }, { 16152, 10, -4 }, { 38143, 10, -4 }, { -5829, 10, -3 }, { -35634, 10, -4 }, { -7799, 10, -3 }, { -55462, 10, -4 }, { -76689, 10, -4 } }, y { { -15238, 10, -4 }, { 9386, 10, -4 }, { 4509, 10, -4 }, { 10261, 10, -4 }, { 17406, 10, -4 }, { 6185, 10, -4 }, { 12277, 10, -4 }, { -37034, 10, -4 }, { 12002, 10, -4 }, { -16115, 10, -4 }, { 25453, 10, -4 }, { 25227, 10, -4 }, { 35744, 10, -4 }, { 28397, 10, -4 }, { -7494, 10, -4 }, { -12635, 10, -4 }, { -10155, 10, -4 }, { -1747, 10, -3 }, { -23323, 10, -4 }, { -18, 10, -1 }, { 7737, 10, -4 }, { -26111, 10, -4 }, { -33831, 10, -4 }, { -31169, 10, -4 }, { 11827, 10, -4 }, { 6197, 10, -4 }, { 14378, 10, -4 }, { 8749, 10, -4 }, { 12838, 10, -4 }, { 4231, 10, -4 }, { 3499, 10, -3 }, { 2258, 10, -3 }, { 1782, 10, -3 }, { 45648, 10, -4 }, { 33063, 10, -4 }, { 3684, 10, -3 }, { 35935, 10, -4 }, { 19484, 10, -4 }, { 32654, 10, -4 }, { -14045, 10, -4 }, { -18183, 10, -4 }, { -1958, 10, -4 }, { -1169, 10, -3 }, { -27983, 10, -4 }, { -759, 10, -3 }, { -44158, 10, -4 }, { -39472, 10, -4 }, { 13019, 10, -4 }, { 2957, 10, -4 }, { 17544, 10, -4 }, { 7535, 10, -4 }, { 14816, 10, -4 } }, z { { -16459, 10, -4 }, { -9556, 10, -4 }, { 891, 10, -3 }, { -22793, 10, -4 }, { -6175, 10, -4 }, { 606, 10, -4 }, { 21087, 10, -4 }, { 5024, 10, -4 }, { 2147, 10, -4 }, { 1503, 10, -3 }, { 8399, 10, -4 }, { 17575, 10, -4 }, { -2759, 10, -4 }, { 16393, 10, -4 }, { -6637, 10, -4 }, { 12905, 10, -4 }, { -1147, 10, -4 }, { 21605, 10, -4 }, { 1326, 10, -4 }, { -9655, 10, -4 }, { -1102, 10, -4 }, { 7062, 10, -4 }, { -1694, 10, -4 }, { -7184, 10, -4 }, { 4842, 10, -4 }, { -14946, 10, -4 }, { -3058, 10, -4 }, { -22846, 10, -4 }, { -16901, 10, -4 }, { 855, 10, -3 }, { 22258, 10, -4 }, { 12009, 10, -4 }, { 25569, 10, -4 }, { 1452, 10, -4 }, { -9243, 10, -4 }, { -9139, 10, -4 }, { 24099, 10, -4 }, { 2154, 10, -3 }, { 10394, 10, -4 }, { 18133, 10, -4 }, { 3469, 10, -4 }, { 895, 10, -4 }, { 3089, 10, -3 }, { 24255, 10, -4 }, { 16976, 10, -4 }, { 198, 10, -4 }, { -9468, 10, -4 }, { 15609, 10, -4 }, { -19768, 10, -4 }, { 157, 10, -3 }, { -33624, 10, -4 }, { -23052, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03541B7200000001" }, { 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 { 577905, 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 { 50783, 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 { "10811444 77 18340760516359058800", "10883706 89 9727075434623847895", "10904742 38 17770761714030451312", "11112241 14 18411133680205880101", "11211813 74 18262789650820966197", "11331351 85 17192645810127140522", "11374522 101 18118957234680819768", "12166972 35 17131551613890742126", "12403259 415 18263096520693767739", "12422481 6 17822565118731531948", "13402501 40 17458915816878413519", "13540713 4 18263662777825196282", "13726171 33 17388848501726960516", "13773456 73 17385998447797184969", "14068700 675 17701540598373037458", "14428016 6 18343297080972941161", "144659 39 17386272302795680084", "14848178 96 18339651121847841824", "14932701 244 17983283022523441183", "15003188 8 18261669363201385500", "15721738 202 12247399055232230232", "20567600 254 18271521005093739288", "20715895 44 18410007754233562168", "20737093 193 16191100041769586489", "21033648 144 18409451371411619959", "21033648 29 18041285443021131711", "21223535 225 18194966227883065493", "21304303 282 17699547441432375998", "21859007 373 17822562816112012364", "21968339 14 18131344211601731384", "22864921 267 9511175318282153165", "23559900 14 18260560995282226518", "2838139 119 18341614763889569161", "3388396 114 18060143149696221440", "3459 39 17022615369275961511", "376196 1 18336266829194915306", "4366758 6 18199731674633758296", "4371632 12 18058727047691589761", "44317340 157 18411421679411785279", "495365 180 18335422343950202358", "508706 21 17676778664349427755", "550186 83 16515406261504911572", "58902169 19 17631174082850675471", "6086070 43 18411424982020733122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56707, 10, -2 }, { 1596, 10, -2 }, { 439, 10, -2 }, { 205, 10, -2 }, { 1872, 10, -2 }, { 114, 10, -2 }, { -5, 10, -2 }, { -1321, 10, -2 }, { -535, 10, -2 }, { -701, 10, -2 }, { 105, 10, -2 }, { 89, 10, -2 }, { -4, 10, -1 }, { 34, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1152118, 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 { 3302, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 114, 104, 74, 124, 28, 68, 98, 118, 87, 50, 130, 110, 101, 36, 146, 64, 111, 54, 5, 105, 75, 140, 43, 27, 45, 78, 62, 19, 42, 144, 150, 46, 38, 103, 131, 116, 155, 153, 133, 102, 88, 16, 136, 151, 30, 39, 84, 139, 4, 112, 108, 22, 91, 89, 135, 147, 58, 152, 49, 119, 41, 142, 57, 86, 70, 26, 34, 3, 73, 99, 61, 53, 93, 149, 10, 77, 96, 92, 13, 60, 123, 63, 32, 94, 15, 48, 109, 40, 9, 106, 120, 72, 126, 148, 33, 127, 134, 71, 117, 121, 82, 137, 55, 20, 2, 122, 115, 21, 52, 6, 11, 65, 17, 56, 132, 59, 143, 7, 129, 24, 100, 66, 14, 128, 79, 51, 12, 145, 44, 47, 141, 69, 76, 81, 85, 29, 154, 31, 125, 156, 37, 8, 90, 95, 67, 97, 80, 113, 107, 83, 35, 18, 138, 23 } } } } }, 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 { "36", "1 -0.18", "10 -0.73", "11 0.36", "15 -0.01", "16 0.11", "17 -0.15", "18 0.3", "19 0.09", "2 1.45", "20 0.18", "21 -0.01", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 1.2", "30 0.42", "4 -0.65", "42 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "6 -0.65", "7 -0.65", "8 -0.57", "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 { "10", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "4 11 12 13 14 hydrophobe", "6 15 17 19 20 23 24 rings", "6 21 25 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 2 } } }