PC-Compounds ::= { { id { id cid 60190217 }, 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 }, element { o, o, o, n, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 19, 52, 22, 26, 29, 9, 13, 20, 15, 16, 22, 14, 18, 41, 25, 27, 28, 9, 10, 11, 12, 30, 31, 14, 17, 15, 32, 33, 16, 34, 35, 14, 19, 36, 37, 38, 39, 40, 18, 21, 23, 42, 43, 44, 45, 46, 24, 47, 25, 26, 48, 26, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, double, single, single, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 14, bottom 19, 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 }, conformers { { x { { -53901, 10, -4 }, { 43188, 10, -4 }, { 195, 10, -4 }, { -30075, 10, -4 }, { 22289, 10, -4 }, { -28725, 10, -4 }, { 5217, 10, -3 }, { -7022, 10, -4 }, { -19182, 10, -4 }, { -12727, 10, -4 }, { -517, 10, -4 }, { 3018, 10, -4 }, { -36462, 10, -4 }, { -26113, 10, -4 }, { 13764, 10, -4 }, { 15991, 10, -4 }, { -6855, 10, -4 }, { -17145, 10, -4 }, { -44048, 10, -4 }, { -39892, 10, -4 }, { 6126, 10, -4 }, { 35836, 10, -4 }, { -15114, 10, -4 }, { 832, 10, -3 }, { 4145, 10, -3 }, { -217, 10, -3 }, { 46917, 10, -4 }, { 61661, 10, -4 }, { -10975, 10, -4 }, { -15433, 10, -4 }, { -23191, 10, -4 }, { -6539, 10, -4 }, { -209, 10, -4 }, { -1469, 10, -4 }, { 555, 10, -3 }, { -43367, 10, -4 }, { 18362, 10, -4 }, { 13608, 10, -4 }, { 22812, 10, -4 }, { 14089, 10, -4 }, { -37777, 10, -4 }, { -49331, 10, -4 }, { -37398, 10, -4 }, { -35049, 10, -4 }, { -44692, 10, -4 }, { -47713, 10, -4 }, { 14526, 10, -4 }, { -23691, 10, -4 }, { 18365, 10, -4 }, { 34154, 10, -4 }, { 45214, 10, -4 }, { -58512, 10, -4 }, { 40295, 10, -4 }, { 41385, 10, -4 }, { 55114, 10, -4 }, { 66136, 10, -4 }, { 69917, 10, -4 }, { 56877, 10, -4 }, { -7288, 10, -4 }, { -18525, 10, -4 }, { -15177, 10, -4 } }, y { { 344, 10, -4 }, { 17487, 10, -4 }, { -51058, 10, -4 }, { 25774, 10, -4 }, { 19171, 10, -4 }, { -11879, 10, -4 }, { 91, 10, -3 }, { 17188, 10, -4 }, { 26658, 10, -4 }, { 3209, 10, -4 }, { 22091, 10, -4 }, { 18107, 10, -4 }, { 12304, 10, -4 }, { 151, 10, -3 }, { 17055, 10, -4 }, { 25283, 10, -4 }, { -9873, 10, -4 }, { -19051, 10, -4 }, { 10252, 10, -4 }, { 36366, 10, -4 }, { -15005, 10, -4 }, { 15795, 10, -4 }, { -32905, 10, -4 }, { -28829, 10, -4 }, { 9654, 10, -4 }, { -3764, 10, -3 }, { -11903, 10, -4 }, { -1452, 10, -4 }, { -59565, 10, -4 }, { 36974, 10, -4 }, { 24296, 10, -4 }, { 19203, 10, -4 }, { 33074, 10, -4 }, { 23359, 10, -4 }, { 8192, 10, -4 }, { 11448, 10, -4 }, { 22139, 10, -4 }, { 6353, 10, -4 }, { 25132, 10, -4 }, { 35817, 10, -4 }, { -15942, 10, -4 }, { 19226, 10, -4 }, { 7091, 10, -4 }, { 46197, 10, -4 }, { 35207, 10, -4 }, { 367, 10, -2 }, { -8402, 10, -4 }, { -39232, 10, -4 }, { -3263, 10, -3 }, { 427, 10, -3 }, { 18065, 10, -4 }, { -966, 10, -4 }, { -10477, 10, -4 }, { -17334, 10, -4 }, { -18299, 10, -4 }, { 7988, 10, -4 }, { -7819, 10, -4 }, { -6233, 10, -4 }, { -69874, 10, -4 }, { -58732, 10, -4 }, { -57881, 10, -4 } }, z { { 128, 10, -2 }, { -11631, 10, -4 }, { -2929, 10, -4 }, { 1592, 10, -4 }, { -1537, 10, -4 }, { 662, 10, -4 }, { 6511, 10, -4 }, { -5036, 10, -4 }, { -8406, 10, -4 }, { -3173, 10, -4 }, { 8235, 10, -4 }, { -16901, 10, -4 }, { 1683, 10, -4 }, { -7, 10, -3 }, { 10188, 10, -4 }, { -1322, 10, -3 }, { -36, 10, -2 }, { -1199, 10, -4 }, { 14879, 10, -4 }, { -978, 10, -4 }, { -5786, 10, -4 }, { -1879, 10, -4 }, { -932, 10, -4 }, { -5519, 10, -4 }, { 10719, 10, -4 }, { -3133, 10, -4 }, { 163, 10, -3 }, { 17462, 10, -4 }, { -431, 10, -4 }, { -8885, 10, -4 }, { -18375, 10, -4 }, { 16944, 10, -4 }, { 8287, 10, -4 }, { -25429, 10, -4 }, { -20781, 10, -4 }, { -6834, 10, -4 }, { 1874, 10, -3 }, { 12445, 10, -4 }, { -21784, 10, -4 }, { -10848, 10, -4 }, { 2593, 10, -4 }, { 18186, 10, -4 }, { 23002, 10, -4 }, { -709, 10, -4 }, { -10764, 10, -4 }, { 6653, 10, -4 }, { -7675, 10, -4 }, { 988, 10, -4 }, { -7208, 10, -4 }, { 16794, 10, -4 }, { 16681, 10, -4 }, { 21259, 10, -4 }, { -6974, 10, -4 }, { 9382, 10, -4 }, { -1837, 10, -4 }, { 20766, 10, -4 }, { 14093, 10, -4 }, { 26087, 10, -4 }, { -631, 10, -4 }, { -8324, 10, -4 }, { 9543, 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 "03966E0900000001" }, { 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 { 88321, 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 { 61068, 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 { "10411042 1 17330561354634513838", "10675989 125 16106138712227077471", "1100329 8 17619076466207589995", "11014199 57 17976533142226143082", "11112241 14 17273667963210919808", "11578080 2 16228286250526421119", "11720765 8 15974931691829443047", "12422481 6 18189058598797919296", "12553582 1 17185882134062000718", "12633257 1 18271811262999092784", "12788726 201 17401223655188727951", "12839892 36 18408889516606547025", "13140716 1 18265619973125708771", "13402501 40 18197782090552870326", "13631057 29 17761777673629395908", "13726171 33 17910141297320623180", "138480 1 17474389067358046943", "14028597 1 17631741444078707233", "14790565 3 18411706456395628192", "14866123 147 18339918307194532842", "15042514 8 18193838369328386139", "15064986 96 18120649132953877577", "15230672 131 18337954481861609830", "15403338 16 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doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55927, 10, -2 }, { 926, 10, -2 }, { 625, 10, -2 }, { 123, 10, -2 }, { 906, 10, -2 }, { 1117, 10, -2 }, { -12, 10, -2 }, { -558, 10, -2 }, { -488, 10, -2 }, { -323, 10, -2 }, { 12, 10, -1 }, { 49, 10, -2 }, { -68, 10, -2 }, { -32, 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 { 1193675, 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 { 3101, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 95, 84, 67, 31, 9, 97, 10, 25, 70, 86, 3, 60, 56, 23, 99, 51, 8, 80, 87, 46, 22, 62, 35, 45, 96, 36, 16, 14, 20, 52, 55, 42, 15, 41, 34, 83, 19, 57, 32, 94, 71, 5, 7, 92, 44, 49, 12, 68, 18, 6, 81, 50, 65, 64, 26, 77, 73, 61, 88, 66, 48, 75, 72, 63, 85, 38, 43, 24, 91, 53, 78, 58, 30, 40, 27, 54, 29, 59, 11, 28, 33, 76, 69, 37, 47, 90, 2, 82, 79, 100, 89, 21, 74, 39, 13, 93, 98, 17, 4 } } } } }, 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 -0.68", "10 -0.18", "13 0.45", "14 -0.33", "15 0.3", "16 0.3", "18 -0.15", "19 0.28", "2 -0.57", "20 0.27", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.15", "25 0.33", "26 0.08", "27 0.27", "28 0.27", "29 0.28", "3 -0.36", "4 -0.81", "41 0.27", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "52 0.4", "6 0.03", "7 -0.81", "8 0.18", "9 0.27" } }, { 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 { 66, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 cation", "5 6 10 14 17 18 rings", "6 17 18 21 23 24 26 rings", "6 4 8 9 10 13 14 rings", "6 5 8 11 12 15 16 rings" } } }, count { heavy-atom 29, 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 } } }