PC-Compounds ::= { { id { id cid 72703538 }, 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 }, element { cl, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 15, 14, 18, 10, 17, 13, 24, 39, 24, 9, 13, 25, 18, 23, 10, 11, 12, 15, 26, 16, 27, 14, 28, 29, 16, 30, 20, 31, 32, 19, 21, 24, 33, 34, 35, 22, 36, 23, 37, 38 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -31982, 10, -4 }, { 28701, 10, -4 }, { -27148, 10, -4 }, { 3896, 10, -4 }, { 23687, 10, -4 }, { 43216, 10, -4 }, { -789, 10, -3 }, { 21418, 10, -4 }, { -18639, 10, -4 }, { -28132, 10, -4 }, { -19829, 10, -4 }, { -38816, 10, -4 }, { 2454, 10, -4 }, { 12324, 10, -4 }, { -3051, 10, -3 }, { -40003, 10, -4 }, { -26014, 10, -4 }, { 25742, 10, -4 }, { 27833, 10, -4 }, { -18118, 10, -4 }, { 25329, 10, -4 }, { 20872, 10, -4 }, { 19091, 10, -4 }, { 3252, 10, -3 }, { -7686, 10, -4 }, { -12828, 10, -4 }, { -46339, 10, -4 }, { 12603, 10, -4 }, { 9467, 10, -4 }, { -48388, 10, -4 }, { -20883, 10, -4 }, { -36044, 10, -4 }, { -23147, 10, -4 }, { -8212, 10, -4 }, { -16933, 10, -4 }, { 26836, 10, -4 }, { 18862, 10, -4 }, { 15644, 10, -4 }, { 26914, 10, -4 } }, y { { -36975, 10, -4 }, { -767, 10, -4 }, { 19223, 10, -4 }, { -19464, 10, -4 }, { -23033, 10, -4 }, { -18548, 10, -4 }, { 632, 10, -4 }, { 1927, 10, -3 }, { -3206, 10, -4 }, { 6145, 10, -4 }, { -16542, 10, -4 }, { 2161, 10, -4 }, { -738, 10, -3 }, { 439, 10, -4 }, { -20526, 10, -4 }, { -11174, 10, -4 }, { 28853, 10, -4 }, { 6462, 10, -4 }, { -814, 10, -4 }, { 40732, 10, -4 }, { 5459, 10, -4 }, { 18628, 10, -4 }, { 25035, 10, -4 }, { -1461, 10, -3 }, { 10524, 10, -4 }, { -24278, 10, -4 }, { 9309, 10, -4 }, { -3997, 10, -4 }, { 10939, 10, -4 }, { -14139, 10, -4 }, { 24592, 10, -4 }, { 32058, 10, -4 }, { 45307, 10, -4 }, { 37597, 10, -4 }, { 48279, 10, -4 }, { 242, 10, -4 }, { 23722, 10, -4 }, { 35314, 10, -4 }, { -32297, 10, -4 } }, z { { -10893, 10, -4 }, { 19773, 10, -4 }, { 5498, 10, -4 }, { 17293, 10, -4 }, { -14056, 10, -4 }, { -3325, 10, -4 }, { 13958, 10, -4 }, { 3887, 10, -4 }, { 5903, 10, -4 }, { 1781, 10, -4 }, { 1989, 10, -4 }, { -6255, 10, -4 }, { 18969, 10, -4 }, { 2737, 10, -3 }, { -6048, 10, -4 }, { -10172, 10, -4 }, { -4958, 10, -4 }, { 366, 10, -3 }, { -7945, 10, -4 }, { 114, 10, -4 }, { -20099, 10, -4 }, { -20275, 10, -4 }, { -8118, 10, -4 }, { -8051, 10, -4 }, { 16339, 10, -4 }, { 4801, 10, -4 }, { -9476, 10, -4 }, { 3737, 10, -3 }, { 28456, 10, -4 }, { -16422, 10, -4 }, { -13671, 10, -4 }, { -7973, 10, -4 }, { 8698, 10, -4 }, { 3559, 10, -4 }, { -7709, 10, -4 }, { -29514, 10, -4 }, { -29629, 10, -4 }, { -7714, 10, -4 }, { -14081, 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 "04555E3200000002" }, { 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 { 746602, 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 { 45731, 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 { "11578080 2 17847062173010252304", "12156800 1 12882940531145073233", "12363563 72 16056887900835455206", "12596599 1 18260259763598489575", "128993 33 16299253309107101796", "13009979 54 17970602204195174563", "14251751 93 18119258263830472357", "15664445 248 17908699875982530673", "18186145 218 17458625657018900195", "19026451 147 17903622318057752391", "192875 21 17968082162035571000", "19930381 70 17907582772052568693", "23557571 272 18200572779395934289", "23559900 14 18272927249778044143", "238 59 18119830241841949998", "3027735 51 16542440744028805358", "5262128 65 18262248801565703268", "5895379 119 18336542716671991504", "9981440 41 17684941588892715480" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46619, 10, -2 }, { 743, 10, -2 }, { 394, 10, -2 }, { 215, 10, -2 }, { 189, 10, -2 }, { 199, 10, -2 }, { -77, 10, -2 }, { -279, 10, -2 }, { 262, 10, -2 }, { 272, 10, -2 }, { 129, 10, -2 }, { -188, 10, -2 }, { -37, 10, -2 }, { -91, 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 { 9614, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2688, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 125, 12, 24, 79, 17, 67, 143, 74, 135, 4, 15, 73, 82, 127, 140, 64, 18, 39, 40, 98, 56, 1, 138, 116, 93, 21, 87, 23, 108, 46, 71, 69, 84, 58, 115, 65, 70, 134, 117, 142, 33, 10, 5, 63, 122, 76, 110, 28, 144, 14, 60, 59, 16, 53, 86, 90, 77, 139, 136, 132, 68, 124, 35, 9, 34, 109, 75, 8, 61, 118, 29, 100, 137, 91, 42, 119, 112, 95, 141, 113, 54, 44, 89, 7, 6, 106, 128, 121, 37, 43, 83, 104, 51, 101, 31, 19, 126, 85, 92, 47, 107, 102, 111, 22, 38, 36, 13, 88, 96, 20, 26, 131, 72, 133, 3, 78, 99, 114, 129, 62, 52, 105, 66, 103, 50, 130, 48, 27, 11, 80, 120, 32, 25, 97, 41, 55, 145, 94, 30, 45, 123, 49, 81, 57 } } } } }, 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 { "31", "1 -0.18", "10 0.08", "11 -0.15", "12 -0.15", "13 0.57", "14 0.29", "15 0.18", "16 -0.15", "17 0.28", "18 0.41", "19 0.09", "2 -0.33", "21 -0.15", "22 -0.15", "23 0.16", "24 0.63", "25 0.37", "26 0.15", "27 0.15", "3 -0.36", "30 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.55", "8 -0.62", "9 0.12" } }, { 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 { 8, 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 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "3 5 6 24 anion", "6 8 18 19 21 22 23 rings", "6 9 10 11 12 15 16 rings" } } }, count { heavy-atom 24, 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 } } }