PC-Compounds ::= { { id { id cid 67194801 }, 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, 66 }, element { f, f, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 33, 34, 35 }, aid2 { 32, 33, 12, 46, 19, 8, 11, 13, 13, 18, 17, 19, 24, 9, 12, 36, 10, 37, 38, 11, 39, 40, 41, 42, 43, 44, 14, 15, 45, 17, 20, 19, 21, 22, 23, 18, 47, 25, 26, 27, 28, 48, 49, 50, 51, 52, 53, 54, 55, 56, 29, 30, 31, 57, 33, 58, 32, 59, 34, 60, 61, 62, 63, 34, 64, 35, 35, 65, 66 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 36, 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, 66 }, conformers { { x { { -46964, 10, -4 }, { -60844, 10, -4 }, { 55484, 10, -4 }, { -5293, 10, -4 }, { 47707, 10, -4 }, { 31223, 10, -4 }, { -5674, 10, -4 }, { 58636, 10, -4 }, { 69386, 10, -4 }, { 67393, 10, -4 }, { 52229, 10, -4 }, { 63637, 10, -4 }, { 34445, 10, -4 }, { 2523, 10, -3 }, { 11847, 10, -4 }, { -26364, 10, -4 }, { 8141, 10, -4 }, { 1812, 10, -3 }, { -11538, 10, -4 }, { 2016, 10, -4 }, { -36198, 10, -4 }, { -27127, 10, -4 }, { -30352, 10, -4 }, { -12777, 10, -4 }, { -4313, 10, -4 }, { -108, 10, -3 }, { -4421, 10, -3 }, { -37128, 10, -4 }, { -1374, 10, -3 }, { -1253, 10, -4 }, { -10506, 10, -4 }, { -46069, 10, -4 }, { -53149, 10, -4 }, { -16836, 10, -4 }, { -54078, 10, -4 }, { 55516, 10, -4 }, { 67369, 10, -4 }, { 79558, 10, -4 }, { 72113, 10, -4 }, { 71599, 10, -4 }, { 49691, 10, -4 }, { 48031, 10, -4 }, { 63314, 10, -4 }, { 73882, 10, -4 }, { 27935, 10, -4 }, { 58874, 10, -4 }, { 1592, 10, -3 }, { 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-37089, 10, -4 }, { -8894, 10, -4 }, { 1454, 10, -3 }, { -3084, 10, -4 }, { 1816, 10, -4 }, { -15435, 10, -4 }, { -23808, 10, -4 }, { -22323, 10, -4 }, { -21279, 10, -4 }, { 6348, 10, -4 }, { 16944, 10, -4 }, { -19877, 10, -4 }, { 28418, 10, -4 }, { 2752, 10, -3 }, { 41664, 10, -4 }, { 30532, 10, -4 }, { 40182, 10, -4 }, { 41378, 10, -4 }, { 35105, 10, -4 }, { 26556, 10, -4 }, { -947, 10, -4 }, { 3296, 10, -4 }, { 15019, 10, -4 }, { -18314, 10, -4 }, { 17543, 10, -4 }, { 4443, 10, -4 }, { -35801, 10, -4 }, { -21307, 10, -4 }, { -5579, 10, -4 }, { -17659, 10, -4 }, { -36249, 10, -4 }, { -45042, 10, -4 }, { -17215, 10, -4 } }, z { { 22303, 10, -4 }, { -20651, 10, -4 }, { -11646, 10, -4 }, { 14583, 10, -4 }, { 1499, 10, -4 }, { -95, 10, -3 }, { -5386, 10, -4 }, { 423, 10, -3 }, { 10636, 10, -4 }, { 3838, 10, -4 }, { 2419, 10, -4 }, { -8708, 10, -4 }, { -211, 10, -4 }, { -1062, 10, -4 }, { -2784, 10, -4 }, { 2911, 10, -4 }, { -359, 10, -3 }, { -2624, 10, -4 }, { 4521, 10, -4 }, { -3703, 10, -4 }, { 216, 10, -3 }, { -8706, 10, -4 }, { 1568, 10, -3 }, { -17428, 10, -4 }, { 7694, 10, -4 }, { -16245, 10, -4 }, { -9134, 10, -4 }, { 12778, 10, -4 }, { 655, 10, -3 }, { 213, 10, -2 }, { -1739, 10, -3 }, { 12104, 10, -4 }, { -9808, 10, -4 }, { -5992, 10, -4 }, { 81, 10, -3 }, { 11419, 10, -4 }, { 21374, 10, -4 }, { 9499, 10, -4 }, { -6059, 10, -4 }, { 9553, 10, -4 }, { -6486, 10, -4 }, { 11334, 10, -4 }, { -17187, 10, -4 }, { -7525, 10, -4 }, { -429, 10, -4 }, { -19863, 10, -4 }, { -3284, 10, -4 }, { -7964, 10, -4 }, { -18837, 10, -4 }, { -8102, 10, -4 }, { 16572, 10, -4 }, { 15444, 10, -4 }, { 24943, 10, -4 }, { -14846, 10, -4 }, { -24782, 10, -4 }, { -22489, 10, -4 }, { -25239, 10, -4 }, { -17605, 10, -4 }, { 21603, 10, -4 }, { 15318, 10, -4 }, { 29068, 10, -4 }, { 21931, 10, -4 }, { 2377, 10, -3 }, { -27151, 10, -4 }, { -6884, 10, -4 }, { 284, 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 "04014FB100000001" }, { 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 { 1487235, 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 { 45671, 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 { "10119406 146 18341340981506092222", "11007060 377 18333739009482094056", "11135926 11 18266170644216387845", "11488393 25 17629772166607565399", "11513181 2 18058169410655424775", "11578080 2 17272837960680637306", "11756154 67 18049729512973847758", "12156800 1 16047540089990628555", "12788726 201 18131636672909690592", "131258 38 17032200065533705043", "13140716 1 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}, value fvec { { 67905, 10, -2 }, { 1461, 10, -2 }, { 393, 10, -2 }, { 164, 10, -2 }, { 1888, 10, -2 }, { 68, 10, -2 }, { -15, 10, -2 }, { -234, 10, -2 }, { -53, 10, -2 }, { -246, 10, -2 }, { 26, 10, -2 }, { -16, 10, -1 }, { 35, 10, -2 }, { -74, 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 { 147197, 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 { 375, 10, 0 } } } } }, 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 { 1, 49, 44, 65, 60, 48, 75, 46, 59, 52, 57, 55, 24, 25, 63, 58, 19, 53, 71, 3, 50, 36, 16, 78, 42, 61, 74, 79, 67, 30, 68, 70, 4, 37, 41, 66, 73, 38, 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"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 3 donor", "1 4 acceptor", "3 16 22 23 hydrophobe", "3 5 6 13 cation", "5 5 8 9 10 11 rings", "6 20 25 26 29 31 34 rings", "6 21 27 28 32 33 35 rings", "6 6 13 14 15 17 18 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }