PC-Compounds ::= { { id { id cid 67927899 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { s, o, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 27, 27, 28, 28, 28, 29, 30, 30, 30 }, aid2 { 11, 14, 26, 6, 8, 9, 7, 12, 13, 20, 26, 57, 7, 10, 31, 32, 33, 11, 15, 14, 18, 34, 35, 36, 19, 22, 37, 38, 23, 39, 40, 24, 17, 41, 20, 25, 28, 42, 21, 26, 27, 43, 21, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 29, 54, 30, 55, 56, 29, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 31, parity any, type tetrahedral }, tetrahedral { center 16, above 20, top 25, bottom 28, below 42, parity clockwise, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -27409, 10, -4 }, { 38895, 10, -4 }, { -16665, 10, -4 }, { -14704, 10, -4 }, { 34547, 10, -4 }, { -1226, 10, -3 }, { -14382, 10, -4 }, { -6824, 10, -4 }, { -30289, 10, -4 }, { -19921, 10, -4 }, { -10461, 10, -4 }, { -1121, 10, -4 }, { -2201, 10, -3 }, { -36252, 10, -4 }, { 6953, 10, -4 }, { 51935, 10, -4 }, { 16648, 10, -4 }, { -38386, 10, -4 }, { -664, 10, -4 }, { 48181, 10, -4 }, { 12836, 10, -4 }, { -1304, 10, -4 }, { -15109, 10, -4 }, { -49749, 10, -4 }, { 66684, 10, -4 }, { 30738, 10, -4 }, { -51783, 10, -4 }, { 42794, 10, -4 }, { -57479, 10, -4 }, { 76562, 10, -4 }, { -1836, 10, -4 }, { -5137, 10, -4 }, { -21176, 10, -4 }, { -30483, 10, -4 }, { -15392, 10, -4 }, { -19419, 10, -4 }, { 5204, 10, -4 }, { 3931, 10, -4 }, { -23497, 10, -4 }, { -32186, 10, -4 }, { 10229, 10, -4 }, { 50236, 10, -4 }, { -36189, 10, -4 }, { -3461, 10, -4 }, { 5473, 10, -3 }, { 49348, 10, -4 }, { 20175, 10, -4 }, { -8124, 10, -4 }, { -403, 10, -3 }, { 8713, 10, -4 }, { -13395, 10, -4 }, { -563, 10, -3 }, { -21535, 10, -4 }, { -544, 10, -2 }, { 68695, 10, -4 }, { 68532, 10, -4 }, { 27708, 10, -4 }, { -57861, 10, -4 }, { 45426, 10, -4 }, { 32297, 10, -4 }, { 43644, 10, -4 }, { -67915, 10, -4 }, { 86742, 10, -4 }, { 76394, 10, -4 }, { 74405, 10, -4 } }, y { { 33787, 10, -4 }, { 25459, 10, -4 }, { 4668, 10, -4 }, { -32453, 10, -4 }, { 638, 10, -3 }, { -8402, 10, -4 }, { -18848, 10, -4 }, { 14778, 10, -4 }, { 598, 10, -3 }, { -11538, 10, -4 }, { 28342, 10, -4 }, { -37466, 10, -4 }, { -41306, 10, -4 }, { 18672, 10, -4 }, { 1176, 10, -3 }, { -7686, 10, -4 }, { 21715, 10, -4 }, { -524, 10, -3 }, { 38323, 10, -4 }, { 1619, 10, -4 }, { 35014, 10, -4 }, { -51388, 10, -4 }, { -42224, 10, -4 }, { 19918, 10, -4 }, { -12146, 10, -4 }, { 18141, 10, -4 }, { -3943, 10, -4 }, { -19984, 10, -4 }, { 8648, 10, -4 }, { -581, 10, -4 }, { -8619, 10, -4 }, { -17879, 10, -4 }, { -16941, 10, -4 }, { -13969, 10, -4 }, { -20043, 10, -4 }, { -3042, 10, -4 }, { -37341, 10, -4 }, { -30992, 10, -4 }, { -51279, 10, -4 }, { -37462, 10, -4 }, { 143, 10, -3 }, { -2196, 10, -4 }, { -15531, 10, -4 }, { 48813, 10, -4 }, { 10383, 10, -4 }, { -3597, 10, -4 }, { 42951, 10, -4 }, { -5198, 10, -3 }, { -59118, 10, -4 }, { -53911, 10, -4 }, { -3257, 10, -3 }, { -47668, 10, -4 }, { -47932, 10, -4 }, { 29713, 10, -4 }, { -18124, 10, -4 }, { -1867, 10, -3 }, { 1015, 10, -4 }, { -128, 10, -2 }, { -26538, 10, -4 }, { -17144, 10, -4 }, { -25804, 10, -4 }, { 9708, 10, -4 }, { -442, 10, -3 }, { 5311, 10, -4 }, { 6049, 10, -4 } }, z { { 2128, 10, -4 }, { -6071, 10, -4 }, { 3909, 10, -4 }, { 318, 10, -3 }, { 637, 10, -3 }, { 8958, 10, -4 }, { -2071, 10, -4 }, { 2504, 10, -4 }, { 209, 10, -4 }, { 21788, 10, -4 }, { 1361, 10, -4 }, { 5327, 10, -4 }, { -5904, 10, -4 }, { -1161, 10, -4 }, { 1826, 10, -4 }, { -4671, 10, -4 }, { 32, 10, -3 }, { -2611, 10, -4 }, { -103, 10, -4 }, { 6962, 10, -4 }, { -611, 10, -4 }, { 11408, 10, -4 }, { -19408, 10, -4 }, { -4905, 10, -4 }, { -4545, 10, -4 }, { -19, 10, -3 }, { -6376, 10, -4 }, { -5032, 10, -4 }, { -7491, 10, -4 }, { -5097, 10, -4 }, { 12219, 10, -4 }, { -8066, 10, -4 }, { -10374, 10, -4 }, { 20469, 10, -4 }, { 27019, 10, -4 }, { 2871, 10, -3 }, { -3625, 10, -4 }, { 12602, 10, -4 }, { -1632, 10, -4 }, { -7342, 10, -4 }, { 1385, 10, -4 }, { -14038, 10, -4 }, { -298, 10, -4 }, { -854, 10, -4 }, { 7166, 10, -4 }, { 16528, 10, -4 }, { -1706, 10, -4 }, { 1996, 10, -3 }, { 4162, 10, -4 }, { 15068, 10, -4 }, { -24245, 10, -4 }, { -18987, 10, -4 }, { -26222, 10, -4 }, { -5826, 10, -4 }, { 4429, 10, -4 }, { -1317, 10, -3 }, { 116, 10, -2 }, { -8005, 10, -4 }, { -13404, 10, -4 }, { -6309, 10, -4 }, { 4208, 10, -4 }, { -10291, 10, -4 }, { -6328, 10, -4 }, { 4116, 10, -4 }, { -13534, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040C7F5B00000025" }, { 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 { 1121666, 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 { 45701, 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 { "10254770 206 18263344920950570434", "10483366 6 18339070511289475965", "10693767 8 17698137880747761287", "10764073 3 17826269352188980873", "10940486 97 18261965123872611732", "1100329 8 18410006675875010634", "11227688 84 17113267096847154710", "11297010 23 18193819476617058965", "11513181 2 18055073151662599926", "11578080 2 16767324407709671825", "12788726 201 18262797363911771200", "13402501 40 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source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3469, 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 { 37, 35, 88, 12, 129, 17, 57, 96, 141, 52, 77, 89, 50, 103, 100, 40, 81, 101, 130, 14, 41, 104, 99, 20, 93, 123, 139, 138, 117, 97, 56, 6, 67, 25, 114, 59, 110, 111, 15, 132, 122, 84, 70, 115, 98, 106, 23, 39, 95, 28, 65, 24, 108, 73, 91, 116, 11, 9, 82, 112, 148, 32, 74, 120, 119, 46, 72, 128, 7, 75, 42, 131, 5, 107, 31, 80, 61, 10, 44, 105, 49, 127, 85, 34, 45, 18, 51, 90, 142, 133, 149, 118, 21, 22, 125, 86, 26, 78, 109, 13, 55, 60, 140, 38, 3, 145, 79, 29, 58, 137, 4, 135, 68, 146, 113, 54, 147, 27, 87, 102, 69, 143, 16, 33, 92, 126, 30, 63, 36, 144, 76, 71, 62, 2, 121, 1, 124, 66, 83, 134, 47, 64, 136, 53, 94, 48, 19, 43, 8 } } } } }, 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 -0.2", "11 0.1", "12 0.27", "13 0.27", "14 0.1", "15 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.3", "21 -0.15", "24 -0.15", "26 0.54", "27 -0.15", "29 -0.15", "3 -0.57", "4 -0.81", "41 0.15", "43 0.15", "44 0.15", "47 0.15", "5 -0.73", "54 0.15", "57 0.37", "58 0.15", "6 0.37", "62 0.15", "7 0.27", "8 0.1", "9 0.1" } }, { 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 { 104, 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 { "9", "1 2 acceptor", "1 28 hydrophobe", "1 3 cation", "1 30 hydrophobe", "1 4 cation", "1 5 donor", "6 1 3 8 9 11 14 rings", "6 8 11 15 17 19 21 rings", "6 9 14 18 24 27 29 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }