PC-Compounds ::= { { id { id cid 68984318 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 11, 12, 14, 21, 18, 22, 25, 30, 24, 18, 19, 20, 24, 47, 9, 10, 11, 31, 10, 32, 33, 34, 35, 36, 37, 13, 14, 15, 38, 16, 17, 18, 17, 39, 40, 20, 22, 41, 42, 43, 44, 45, 46, 24, 25, 26, 27, 28, 48, 29, 49, 29, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 4166, 10, -3 }, { 56017, 10, -4 }, { 3208, 10, -4 }, { -54517, 10, -4 }, { -45738, 10, -4 }, { -1068, 10, -4 }, { -30105, 10, -4 }, { 55312, 10, -4 }, { 64058, 10, -4 }, { 69429, 10, -4 }, { 44064, 10, -4 }, { 36903, 10, -4 }, { 24718, 10, -4 }, { 44107, 10, -4 }, { 19741, 10, -4 }, { 39128, 10, -4 }, { 26946, 10, -4 }, { 714, 10, -3 }, { -11251, 10, -4 }, { -22795, 10, -4 }, { 62743, 10, -4 }, { -8696, 10, -4 }, { -47315, 10, -4 }, { -41092, 10, -4 }, { -53765, 10, -4 }, { -46655, 10, -4 }, { -59551, 10, -4 }, { -52441, 10, -4 }, { -58887, 10, -4 }, { -61299, 10, -4 }, { 53008, 10, -4 }, { 62172, 10, -4 }, { 67672, 10, -4 }, { 76649, 10, -4 }, { 71113, 10, -4 }, { 35007, 10, -4 }, { 46279, 10, -4 }, { 19116, 10, -4 }, { 44175, 10, -4 }, { 23393, 10, -4 }, { -29681, 10, -4 }, { -1937, 10, -3 }, { 72017, 10, -4 }, { 56913, 10, -4 }, { 65617, 10, -4 }, { -13755, 10, -4 }, { -26329, 10, -4 }, { -42015, 10, -4 }, { -64722, 10, -4 }, { -51994, 10, -4 }, { -63403, 10, -4 }, { -71883, 10, -4 }, { -56203, 10, -4 }, { -60939, 10, -4 } }, y { { 14469, 10, -4 }, { -6666, 10, -4 }, { -29182, 10, -4 }, { -741, 10, -3 }, { -14982, 10, -4 }, { -7655, 10, -4 }, { -279, 10, -4 }, { 30874, 10, -4 }, { 34116, 10, -4 }, { 25809, 10, -4 }, { 21255, 10, -4 }, { 1729, 10, -4 }, { -669, 10, -4 }, { -8876, 10, -4 }, { -1367, 10, -3 }, { -21877, 10, -4 }, { -24276, 10, -4 }, { -16155, 10, -4 }, { -15693, 10, -4 }, { -10083, 10, -4 }, { -18052, 10, -4 }, { -28772, 10, -4 }, { 7487, 10, -4 }, { -3663, 10, -4 }, { 5156, 10, -4 }, { 20422, 10, -4 }, { 15762, 10, -4 }, { 31028, 10, -4 }, { 28698, 10, -4 }, { -8844, 10, -4 }, { 38828, 10, -4 }, { 29166, 10, -4 }, { 44285, 10, -4 }, { 30392, 10, -4 }, { 15271, 10, -4 }, { 26765, 10, -4 }, { 14081, 10, -4 }, { 7665, 10, -4 }, { -30588, 10, -4 }, { -34539, 10, -4 }, { -18019, 10, -4 }, { -4982, 10, -4 }, { -14457, 10, -4 }, { -22821, 10, -4 }, { -25106, 10, -4 }, { -38204, 10, -4 }, { 9136, 10, -4 }, { 22623, 10, -4 }, { 14729, 10, -4 }, { 41092, 10, -4 }, { 36963, 10, -4 }, { -6144, 10, -4 }, { -3404, 10, -4 }, { -19463, 10, -4 } }, z { { -6812, 10, -4 }, { -17758, 10, -4 }, { 8048, 10, -4 }, { -15347, 10, -4 }, { 8542, 10, -4 }, { 13503, 10, -4 }, { 17312, 10, -4 }, { 3772, 10, -4 }, { 15528, 10, -4 }, { 4244, 10, -4 }, { 5502, 10, -4 }, { -6029, 10, -4 }, { 325, 10, -4 }, { -11525, 10, -4 }, { 1188, 10, -4 }, { -10664, 10, -4 }, { -4307, 10, -4 }, { 776, 10, -3 }, { 17949, 10, -4 }, { 25095, 10, -4 }, { -23102, 10, -4 }, { 14657, 10, -4 }, { 2024, 10, -4 }, { 9615, 10, -4 }, { -10124, 10, -4 }, { 72, 10, -2 }, { -17096, 10, -4 }, { 229, 10, -4 }, { -1192, 10, -3 }, { -27809, 10, -4 }, { -3204, 10, -4 }, { 24973, 10, -4 }, { 16462, 10, -4 }, { -2403, 10, -4 }, { 6095, 10, -4 }, { 8278, 10, -4 }, { 13519, 10, -4 }, { 4507, 10, -4 }, { -14698, 10, -4 }, { -3833, 10, -4 }, { 28208, 10, -4 }, { 34164, 10, -4 }, { -27683, 10, -4 }, { -31055, 10, -4 }, { -1523, 10, -3 }, { 16074, 10, -4 }, { 17128, 10, -4 }, { 16771, 10, -4 }, { -26572, 10, -4 }, { 4291, 10, -4 }, { -1733, 10, -3 }, { -26987, 10, -4 }, { -35836, 10, -4 }, { -3046, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041C9DFE00000022" }, { 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 { 97249, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4061, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10055352 69 18261962830967080833", "10811444 77 18411979200374044568", "10928967 22 12391511966959867373", "11112241 14 18333728001517772597", "11476731 99 18339071576057672392", "12120059 20 12534760808523641708", "12422481 6 15068610570080428450", "13103583 49 8862653643067119239", "13690498 29 13326587275683575171", "14187579 7 18340487747355345377", "14251740 57 10447920677008649648", "14347329 18 17458641003047662884", "14420673 8 10015596016735272625", "14556957 393 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}, value fvec { { 57808, 10, -2 }, { 2036, 10, -2 }, { 415, 10, -2 }, { 227, 10, -2 }, { 53, 10, -2 }, { 234, 10, -2 }, { -41, 10, -2 }, { 1625, 10, -2 }, { -1002, 10, -2 }, { 4, 10, 0 }, { 82, 10, -2 }, { -163, 10, -2 }, { -107, 10, -2 }, { 415, 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 { 124676, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3191, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 34, 115, 31, 154, 178, 128, 71, 7, 148, 88, 161, 89, 172, 107, 105, 170, 44, 97, 11, 48, 126, 54, 163, 98, 166, 45, 87, 8, 159, 78, 140, 66, 121, 93, 137, 39, 168, 162, 24, 84, 176, 5, 130, 61, 3, 177, 120, 16, 151, 76, 157, 85, 95, 37, 167, 116, 139, 64, 174, 102, 132, 35, 117, 27, 169, 119, 28, 118, 124, 1, 108, 142, 99, 4, 80, 53, 12, 51, 112, 144, 103, 136, 22, 134, 141, 114, 100, 90, 125, 70, 127, 111, 92, 18, 145, 91, 19, 160, 109, 138, 69, 133, 113, 110, 9, 58, 2, 15, 62, 47, 60, 155, 6, 135, 165, 46, 104, 173, 72, 101, 94, 77, 164, 175, 156, 122, 20, 57, 50, 150, 38, 67, 41, 33, 171, 79, 147, 30, 26, 63, 40, 86, 123, 59, 75, 96, 81, 152, 129, 32, 14, 55, 153, 52, 17, 131, 68, 73, 106, 74, 146, 13, 83, 42, 25, 143, 23, 10, 158, 29, 56, 82, 36, 149, 65, 43, 21, 49 } } } } }, 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 { "44", "1 -0.36", "10 -0.2", "11 0.38", "12 0.08", "13 -0.15", "14 0.08", "15 0.05", "16 -0.15", "17 -0.15", "18 0.43", "19 0.05", "2 -0.36", "20 0.48", "21 0.28", "22 -0.01", "23 0.09", "24 0.54", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 0.28", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.57", "7 -0.73", "8 -0.19", "9 -0.2" } }, { 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 { 106, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 3 6 18 19 22 rings", "6 12 13 14 15 16 17 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 30, 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 } } }