PC-Compounds ::= { { id { id cid 56496752 }, 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 }, element { s, o, o, o, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29 }, aid2 { 3, 4, 5, 20, 14, 12, 13, 15, 16, 22, 14, 19, 43, 27, 29, 10, 11, 14, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 18, 21, 17, 39, 40, 18, 41, 42, 23, 21, 24, 25, 27, 44, 26, 45, 46, 24, 47, 48, 28, 52, 49, 50, 51, 53, 29, 54, 55 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, 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, 53, 54, 55 }, conformers { { x { { 47744, 10, -4 }, { -945, 10, -4 }, { 56947, 10, -4 }, { 52162, 10, -4 }, { 34098, 10, -4 }, { -44502, 10, -4 }, { -14906, 10, -4 }, { 33751, 10, -4 }, { 7992, 10, -4 }, { 17919, 10, -4 }, { 14913, 10, -4 }, { 27372, 10, -4 }, { 24294, 10, -4 }, { -3022, 10, -4 }, { -40951, 10, -4 }, { -57658, 10, -4 }, { -63948, 10, -4 }, { -51842, 10, -4 }, { -27396, 10, -4 }, { 40197, 10, -4 }, { -28644, 10, -4 }, { -35048, 10, -4 }, { -50799, 10, -4 }, { -38397, 10, -4 }, { 34874, 10, -4 }, { -31268, 10, -4 }, { 3939, 10, -3 }, { 28989, 10, -4 }, { 28684, 10, -4 }, { 3499, 10, -4 }, { 12635, 10, -4 }, { 23942, 10, -4 }, { 2077, 10, -3 }, { 7556, 10, -4 }, { 34872, 10, -4 }, { 21988, 10, -4 }, { 1853, 10, -3 }, { 29498, 10, -4 }, { -56508, 10, -4 }, { -63968, 10, -4 }, { -7071, 10, -3 }, { -69272, 10, -4 }, { -14839, 10, -4 }, { -20516, 10, -4 }, { -39549, 10, -4 }, { -26129, 10, -4 }, { -59351, 10, -4 }, { -37383, 10, -4 }, { -26417, 10, -4 }, { -40121, 10, -4 }, { -2435, 10, -3 }, { 35185, 10, -4 }, { 43328, 10, -4 }, { 24766, 10, -4 }, { 24203, 10, -4 } }, y { { 5014, 10, -4 }, { 4587, 10, -4 }, { 544, 10, -3 }, { 8012, 10, -4 }, { 14725, 10, -4 }, { -17232, 10, -4 }, { 22187, 10, -4 }, { -30876, 10, -4 }, { 26509, 10, -4 }, { 23029, 10, -4 }, { 2799, 10, -3 }, { 11637, 10, -4 }, { 16363, 10, -4 }, { 16348, 10, -4 }, { -3946, 10, -4 }, { -19025, 10, -4 }, { -4989, 10, -4 }, { 3716, 10, -4 }, { 15835, 10, -4 }, { -10941, 10, -4 }, { 2116, 10, -4 }, { -28021, 10, -4 }, { 1732, 10, -3 }, { 23383, 10, -4 }, { -16216, 10, -4 }, { -29877, 10, -4 }, { -18601, 10, -4 }, { -28813, 10, -4 }, { -35675, 10, -4 }, { 36177, 10, -4 }, { 20485, 10, -4 }, { 31955, 10, -4 }, { 37277, 10, -4 }, { 28984, 10, -4 }, { 10753, 10, -4 }, { 2163, 10, -4 }, { 7168, 10, -4 }, { 18636, 10, -4 }, { -23376, 10, -4 }, { -25759, 10, -4 }, { -3043, 10, -4 }, { -3737, 10, -4 }, { 3216, 10, -3 }, { -4125, 10, -4 }, { -37361, 10, -4 }, { -26357, 10, -4 }, { 23136, 10, -4 }, { 34054, 10, -4 }, { -20973, 10, -4 }, { -31953, 10, -4 }, { -3829, 10, -3 }, { -1067, 10, -3 }, { -15104, 10, -4 }, { -3312, 10, -3 }, { -45535, 10, -4 } }, z { { -3008, 10, -4 }, { 8187, 10, -4 }, { 8146, 10, -4 }, { -16454, 10, -4 }, { 645, 10, -4 }, { 1481, 10, -4 }, { 1186, 10, -4 }, { 8869, 10, -4 }, { 6231, 10, -4 }, { 17339, 10, -4 }, { -7331, 10, -4 }, { 13585, 10, -4 }, { -10466, 10, -4 }, { 5386, 10, -4 }, { -364, 10, -4 }, { -4624, 10, -4 }, { -5752, 10, -4 }, { -4712, 10, -4 }, { -786, 10, -4 }, { -3193, 10, -4 }, { 1639, 10, -4 }, { 2819, 10, -4 }, { -7069, 10, -4 }, { -5109, 10, -4 }, { -14905, 10, -4 }, { 1739, 10, -3 }, { 8324, 10, -4 }, { -14743, 10, -4 }, { -271, 10, -3 }, { 8884, 10, -4 }, { 26608, 10, -4 }, { 19495, 10, -4 }, { -7234, 10, -4 }, { -15401, 10, -4 }, { 21522, 10, -4 }, { 13015, 10, -4 }, { -11888, 10, -4 }, { -19824, 10, -4 }, { -14639, 10, -4 }, { 1275, 10, -4 }, { 2638, 10, -4 }, { -15221, 10, -4 }, { -84, 10, -3 }, { 5012, 10, -4 }, { -762, 10, -4 }, { -3334, 10, -4 }, { -10331, 10, -4 }, { -6939, 10, -4 }, { 21505, 10, -4 }, { 23498, 10, -4 }, { 1847, 10, -3 }, { -24237, 10, -4 }, { 17813, 10, -4 }, { -23749, 10, -4 }, { -2052, 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 "035E127000000001" }, { 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 { 753431, 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 { 50856, 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 { "10074138 170 16112857779975482841", "11135609 12 18115322179996656425", "11135609 99 18339072676365144550", "11186622 123 18334851744960882995", "11796584 16 18271247093079845668", "12596602 18 15554441954993046907", "13150687 139 18118143557495017316", "13402501 40 18411981381620993987", "13583140 156 18059568126731674557", "13617811 41 17676483961215915149", "14068700 675 17899405395399011466", "14251740 57 17917151589815893502", "14251757 17 18409168805291988515", "14347332 77 18341607114953982181", "14790565 3 17547858447807637969", "14849402 71 11311761892119375274", "14910302 57 18261381222783708205", "15003188 105 18263079929762981050", "15183329 4 18412546492549600717", "15250474 111 18409451401170520173", "15799311 1 18339660996125497721", "16112460 7 18270412585840552227", "17857418 61 18412260644974078549", "17909252 39 18342457062346738129", "19301679 30 17974016338999656035", "19958102 18 18188196634001851613", "20567600 247 18343295981445391613", "21315759 227 18334575780094676263", "21703447 108 17774995829981751761", "23559900 14 18337668715347290033", "23572383 38 18340764840911045366", "25222932 49 18131345336835508748", "25223398 141 14924522960274684064", "3004659 81 18261955129319663266", "338550 245 18337670935428332790", "404807 78 18044386147600994426", "4073 2 18411981394648652345", "437795 51 17560234860323039152", "439807 62 18334013874224340235", "444735 86 18338785827740658167", "460360 51 18338536157112227905", "46194498 28 17967533514365807788", "463206 1 18199748226963183727", "508706 21 18261112993528225643", "59755656 215 18409725196782485801", "6433294 58 18412545426701521918", "6823239 73 18340757182973632291", "9709674 26 18337105774231281649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56312, 10, -2 }, { 1448, 10, -2 }, { 437, 10, -2 }, { 136, 10, -2 }, { 927, 10, -2 }, { 235, 10, -2 }, { 13, 10, -2 }, { 481, 10, -2 }, { -286, 10, -2 }, { -108, 10, -2 }, { 39, 10, -2 }, { -108, 10, -2 }, { 21, 10, -2 }, { 138, 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 { 1194202, 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 { 3153, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 129, 63, 73, 66, 107, 84, 26, 156, 133, 64, 104, 74, 121, 30, 92, 88, 95, 142, 153, 32, 94, 135, 139, 13, 112, 80, 46, 111, 70, 76, 86, 61, 77, 57, 125, 7, 85, 108, 117, 79, 118, 62, 106, 119, 78, 113, 158, 27, 144, 33, 116, 87, 23, 36, 128, 10, 126, 98, 160, 89, 5, 130, 42, 97, 145, 47, 102, 136, 71, 101, 90, 41, 143, 82, 69, 8, 17, 114, 93, 81, 48, 147, 65, 53, 161, 100, 91, 52, 105, 159, 109, 83, 34, 6, 50, 148, 58, 103, 56, 162, 9, 45, 165, 99, 140, 51, 12, 44, 15, 43, 67, 164, 55, 127, 2, 131, 132, 134, 38, 3, 14, 157, 115, 155, 24, 122, 20, 124, 150, 35, 49, 141, 75, 151, 154, 31, 39, 149, 72, 137, 68, 96, 138, 22, 4, 21, 120, 152, 29, 25, 60, 54, 19, 18, 59, 163, 110, 16, 146, 123, 37, 40, 28, 11 } } } } }, 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 { "34", "1 1.45", "12 0.36", "13 0.36", "14 0.57", "15 0.1", "16 0.37", "17 0.14", "18 -0.14", "19 0.12", "2 -0.57", "20 -0.01", "21 -0.15", "22 0.37", "23 -0.15", "24 -0.15", "25 -0.15", "27 0.16", "28 -0.15", "29 0.16", "3 -0.65", "4 -0.65", "43 0.37", "44 0.15", "47 0.15", "48 0.15", "5 -0.85", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.84", "7 -0.55", "8 -0.62", "9 0.06" } }, { 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 { 78, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "5 6 15 16 17 18 rings", "6 15 18 19 21 23 24 rings", "6 5 9 10 11 12 13 rings", "6 8 20 25 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 3 } } }