PC-Compounds ::= { { id { id cid 71210819 }, 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 }, element { f, f, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29 }, aid2 { 26, 28, 8, 19, 11, 21, 12, 51, 10, 14, 44, 8, 10, 16, 30, 9, 31, 13, 32, 33, 34, 35, 12, 15, 36, 14, 37, 18, 38, 39, 40, 41, 17, 42, 43, 45, 46, 47, 20, 48, 49, 19, 22, 23, 21, 24, 25, 26, 50, 27, 52, 28, 53, 29, 54, 27, 55, 29, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 16, bottom 10, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 7, bottom 9, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 12, bottom 15, below 36, parity any, type tetrahedral }, tetrahedral { center 12, above 5, top 14, bottom 11, below 37, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 15667, 10, -4 }, { 51821, 10, -4 }, { -20288, 10, -4 }, { 13704, 10, -4 }, { 587, 10, -4 }, { -24119, 10, -4 }, { -40703, 10, -4 }, { -30817, 10, -4 }, { -37715, 10, -4 }, { -33144, 10, -4 }, { 6451, 10, -4 }, { -5062, 10, -4 }, { -2763, 10, -3 }, { -14414, 10, -4 }, { 1236, 10, -4 }, { -49387, 10, -4 }, { 13061, 10, -4 }, { -14697, 10, -4 }, { -11744, 10, -4 }, { 23133, 10, -4 }, { 22964, 10, -4 }, { -5284, 10, -4 }, { 269, 10, -4 }, { 33032, 10, -4 }, { 32313, 10, -4 }, { 6762, 10, -4 }, { 9518, 10, -4 }, { 42437, 10, -4 }, { 42051, 10, -4 }, { -47279, 10, -4 }, { -26302, 10, -4 }, { -41452, 10, -4 }, { -46237, 10, -4 }, { -27864, 10, -4 }, { -40495, 10, -4 }, { 13266, 10, -4 }, { -10756, 10, -4 }, { -31811, 10, -4 }, { -25641, 10, -4 }, { -8666, 10, -4 }, { -19781, 10, -4 }, { -5057, 10, -4 }, { -4569, 10, -4 }, { -29447, 10, -4 }, { -43367, 10, -4 }, { -55855, 10, -4 }, { -55915, 10, -4 }, { 9475, 10, -4 }, { 17922, 10, -4 }, { -7315, 10, -4 }, { 6057, 10, -4 }, { 2518, 10, -4 }, { 33426, 10, -4 }, { 32096, 10, -4 }, { 18885, 10, -4 }, { 49345, 10, -4 } }, y { { 48331, 10, -4 }, { 13288, 10, -4 }, { 7051, 10, -4 }, { -25165, 10, -4 }, { -49436, 10, -4 }, { -22945, 10, -4 }, { -4361, 10, -4 }, { 6044, 10, -4 }, { 19508, 10, -4 }, { -15768, 10, -4 }, { -30395, 10, -4 }, { -38708, 10, -4 }, { 29442, 10, -4 }, { -30714, 10, -4 }, { -19172, 10, -4 }, { -9442, 10, -4 }, { -11475, 10, -4 }, { 28674, 10, -4 }, { 1763, 10, -3 }, { -8532, 10, -4 }, { -15521, 10, -4 }, { 38984, 10, -4 }, { 17118, 10, -4 }, { 1143, 10, -4 }, { -12578, 10, -4 }, { 38393, 10, -4 }, { 27486, 10, -4 }, { 3976, 10, -4 }, { -2853, 10, -4 }, { 156, 10, -4 }, { 2612, 10, -4 }, { 23308, 10, -4 }, { 18778, 10, -4 }, { -11855, 10, -4 }, { -2289, 10, -3 }, { -36959, 10, -4 }, { -43303, 10, -4 }, { 39559, 10, -4 }, { 27157, 10, -4 }, { -24285, 10, -4 }, { -3779, 10, -3 }, { -2301, 10, -3 }, { -11927, 10, -4 }, { -28998, 10, -4 }, { -1324, 10, -3 }, { -1523, 10, -4 }, { -17556, 10, -4 }, { -2169, 10, -4 }, { -17425, 10, -4 }, { 47567, 10, -4 }, { -54733, 10, -4 }, { 8624, 10, -4 }, { 6575, 10, -4 }, { -17869, 10, -4 }, { 27041, 10, -4 }, { -607, 10, -4 } }, z { { 2295, 10, -4 }, { -4399, 10, -4 }, { 7483, 10, -4 }, { 5203, 10, -4 }, { 7028, 10, -4 }, { 1029, 10, -4 }, { 289, 10, -3 }, { -2229, 10, -4 }, { -4359, 10, -4 }, { 9971, 10, -4 }, { -6032, 10, -4 }, { -503, 10, -4 }, { -9989, 10, -4 }, { 8603, 10, -4 }, { -1499, 10, -3 }, { -8681, 10, -4 }, { -20734, 10, -4 }, { -2396, 10, -4 }, { 5705, 10, -4 }, { -9991, 10, -4 }, { 2151, 10, -4 }, { -3573, 10, -4 }, { 12821, 10, -4 }, { -12158, 10, -4 }, { 12109, 10, -4 }, { 3442, 10, -4 }, { 11663, 10, -4 }, { -2249, 10, -4 }, { 989, 10, -3 }, { 10437, 10, -4 }, { -11647, 10, -4 }, { 5243, 10, -4 }, { -11184, 10, -4 }, { 18759, 10, -4 }, { 13954, 10, -4 }, { -11618, 10, -4 }, { -8677, 10, -4 }, { -944, 10, -3 }, { -2053, 10, -3 }, { 15377, 10, -4 }, { 15068, 10, -4 }, { -2309, 10, -3 }, { -9198, 10, -4 }, { -52, 10, -2 }, { -17003, 10, -4 }, { -12578, 10, -4 }, { -528, 10, -3 }, { -25286, 10, -4 }, { -2856, 10, -3 }, { -9927, 10, -4 }, { 979, 10, -4 }, { 19219, 10, -4 }, { -21566, 10, -4 }, { 216, 10, -2 }, { 17139, 10, -4 }, { 17615, 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 "043E974300000003" }, { 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 { 715845, 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 { 55884, 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 { "10032420 55 18260820510059731444", "10498660 4 18340774723651593662", "10675989 125 17615117790060332901", "10838868 49 17900501706710974240", "1100329 8 18194684989044412868", "11370993 70 18046340838455648975", "11513181 2 17339293628768988486", "11578080 2 17106185081621604702", "12156800 1 16617783970915412571", "12422481 6 17624677339731989896", "12553582 1 18339376179495341457", "13122387 1 18267306439031300909", "13140716 1 18123200253745214835", "13402501 40 18341333378848728361", "14725015 67 18338505426557856401", "17492 54 18336833081824511156", "19930381 70 17977102358257111905", "20715895 44 17610892392755064773", "20764821 26 18267019453727626705", "23558518 356 17332523471630717001", "23559900 14 17834948677270608154", "469060 322 18264795228062983275", "57527358 35 15502954041894456863", "9981440 41 18334294219540776211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55967, 10, -2 }, { 754, 10, -2 }, { 625, 10, -2 }, { 135, 10, -2 }, { 65, 10, -2 }, { 83, 10, -2 }, { -28, 10, -2 }, { 58, 10, -2 }, { -67, 10, -2 }, { -89, 10, -2 }, { 88, 10, -2 }, { 48, 10, -2 }, { -25, 10, -2 }, { 47, 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 { 1202205, 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 { 3099, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 6, 2, 95, 216, 18, 139, 203, 124, 192, 52, 200, 59, 205, 70, 213, 212, 131, 12, 195, 73, 214, 68, 129, 128, 108, 207, 119, 156, 155, 123, 163, 182, 46, 211, 194, 134, 133, 28, 92, 118, 168, 22, 76, 115, 178, 44, 100, 27, 89, 99, 53, 116, 106, 109, 11, 50, 62, 112, 83, 159, 209, 146, 202, 166, 136, 63, 113, 16, 85, 196, 110, 8, 198, 43, 135, 206, 138, 25, 188, 193, 32, 143, 98, 191, 74, 103, 199, 23, 151, 185, 111, 104, 37, 140, 101, 170, 82, 20, 60, 169, 78, 184, 35, 38, 66, 120, 94, 75, 126, 10, 56, 71, 158, 79, 165, 84, 137, 41, 117, 42, 61, 189, 87, 77, 190, 17, 29, 187, 186, 57, 175, 132, 114, 1, 97, 153, 54, 13, 48, 24, 154, 26, 64, 121, 201, 171, 164, 197, 125, 173, 144, 34, 127, 7, 96, 72, 86, 177, 179, 33, 181, 149, 152, 67, 9, 40, 14, 142, 157, 210, 105, 183, 4, 69, 172, 15, 102, 88, 130, 80, 39, 65, 31, 145, 217, 160, 148, 21, 147, 167, 93, 150, 161, 36, 215, 180, 174, 55, 30, 90, 176, 91, 49, 122, 45, 51, 47, 81, 19, 204, 5, 141, 107, 58, 208, 162 } } } } }, 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 { "33", "1 -0.19", "10 0.27", "11 0.28", "12 0.28", "13 0.14", "14 0.27", "17 0.14", "18 -0.14", "19 0.08", "2 -0.19", "20 -0.14", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 -0.15", "28 0.19", "29 -0.15", "3 -0.36", "4 -0.36", "44 0.36", "5 -0.68", "50 0.15", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.9", "8 0.28" } }, { 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 { 76, 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 { "11", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 18 19 22 23 26 27 rings", "6 20 21 24 25 28 29 rings", "6 3 8 9 13 18 19 rings", "6 4 11 15 17 20 21 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }