PC-Compounds ::= { { id { id cid 57345713 }, 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, 67, 68, 69, 70 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 37 }, aid2 { 30, 10, 16, 15, 29, 11, 14, 15, 12, 18, 21, 22, 29, 62, 36, 37, 10, 11, 13, 38, 12, 39, 40, 41, 42, 43, 44, 45, 46, 19, 20, 47, 17, 17, 22, 23, 24, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 25, 26, 59, 27, 28, 26, 60, 61, 30, 63, 31, 64, 33, 32, 32, 65, 66, 34, 35, 36, 67, 37, 68, 69, 70 }, order { 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 12, below 39, 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, 67, 68, 69, 70 }, conformers { { x { { -24516, 10, -4 }, { 18447, 10, -4 }, { 54886, 10, -4 }, { -15576, 10, -4 }, { 41951, 10, -4 }, { -11344, 10, -4 }, { -1357, 10, -4 }, { -47311, 10, -4 }, { 19063, 10, -4 }, { 10185, 10, -4 }, { 30181, 10, -4 }, { 51, 10, -4 }, { 10698, 10, -4 }, { 52051, 10, -4 }, { 44367, 10, -4 }, { 20948, 10, -4 }, { 33578, 10, -4 }, { -20418, 10, -4 }, { 54224, 10, -4 }, { 65071, 10, -4 }, { -1854, 10, -3 }, { 11154, 10, -4 }, { 36422, 10, -4 }, { -28927, 10, -4 }, { 13953, 10, -4 }, { 26552, 10, -4 }, { -23423, 10, -4 }, { -42314, 10, -4 }, { -1359, 10, -3 }, { -31304, 10, -4 }, { -50196, 10, -4 }, { -44692, 10, -4 }, { -25295, 10, -4 }, { -38057, 10, -4 }, { -23528, 10, -4 }, { -48637, 10, -4 }, { -34758, 10, -4 }, { 23907, 10, -4 }, { 514, 10, -3 }, { 33736, 10, -4 }, { 26236, 10, -4 }, { -318, 10, -3 }, { 5202, 10, -4 }, { 4115, 10, -4 }, { 1725, 10, -3 }, { 4867, 10, -4 }, { 48417, 10, -4 }, { -15051, 10, -4 }, { -26726, 10, -4 }, { 5891, 10, -3 }, { 4474, 10, -3 }, { 60762, 10, -4 }, { 70325, 10, -4 }, { 63281, 10, -4 }, { 71962, 10, -4 }, { -22665, 10, -4 }, { -26693, 10, -4 }, { -11841, 10, -4 }, { 46227, 10, -4 }, { 6775, 10, -4 }, { 28745, 10, -4 }, { -168, 10, -3 }, { -13074, 10, -4 }, { -46733, 10, -4 }, { -6062, 10, -3 }, { -50954, 10, -4 }, { -39871, 10, -4 }, { -13886, 10, -4 }, { -58785, 10, -4 }, { -33929, 10, -4 } }, y { { -43317, 10, -4 }, { 6328, 10, -4 }, { 9565, 10, -4 }, { 25547, 10, -4 }, { -9823, 10, -4 }, { -1347, 10, -3 }, { 22272, 10, -4 }, { 28766, 10, -4 }, { -18054, 10, -4 }, { -5349, 10, -4 }, { -17641, 10, -4 }, { -4918, 10, -4 }, { -30757, 10, -4 }, { -17031, 10, -4 }, { 3512, 10, -4 }, { 12367, 10, -4 }, { 11155, 10, -4 }, { -7009, 10, -4 }, { -10332, 10, -4 }, { -17969, 10, -4 }, { -16865, 10, -4 }, { 20306, 10, -4 }, { 17847, 10, -4 }, { -1704, 10, -3 }, { 26835, 10, -4 }, { 25599, 10, -4 }, { -24646, 10, -4 }, { -18733, 10, -4 }, { 24697, 10, -4 }, { -33946, 10, -4 }, { -28033, 10, -4 }, { -3564, 10, -3 }, { 26093, 10, -4 }, { 22972, 10, -4 }, { 30547, 10, -4 }, { 24466, 10, -4 }, { 31701, 10, -4 }, { -18702, 10, -4 }, { -5156, 10, -4 }, { -27742, 10, -4 }, { -13668, 10, -4 }, { 531, 10, -3 }, { -8256, 10, -4 }, { -32753, 10, -4 }, { -39522, 10, -4 }, { -30359, 10, -4 }, { -27209, 10, -4 }, { -1538, 10, -4 }, { 382, 10, -4 }, { -479, 10, -4 }, { -908, 10, -3 }, { -16505, 10, -4 }, { -8428, 10, -4 }, { -2183, 10, -3 }, { -24866, 10, -4 }, { -801, 10, -3 }, { -23912, 10, -4 }, { -21911, 10, -4 }, { 17109, 10, -4 }, { 33366, 10, -4 }, { 30833, 10, -4 }, { 19804, 10, -4 }, { -23146, 10, -4 }, { -1287, 10, -3 }, { -29348, 10, -4 }, { -42847, 10, -4 }, { 19402, 10, -4 }, { 33395, 10, -4 }, { 22139, 10, -4 }, { 35191, 10, -4 } }, z { { -30054, 10, -4 }, { 9683, 10, -4 }, { 411, 10, -4 }, { -20883, 10, -4 }, { 1863, 10, -4 }, { 16631, 10, -4 }, { -245, 10, -3 }, { 1726, 10, -3 }, { 8446, 10, -4 }, { 8075, 10, -4 }, { -2296, 10, -4 }, { 19514, 10, -4 }, { 6504, 10, -4 }, { 9532, 10, -4 }, { -1646, 10, -4 }, { -2348, 10, -4 }, { -8195, 10, -4 }, { 7107, 10, -4 }, { 23037, 10, -4 }, { 1675, 10, -4 }, { 28938, 10, -4 }, { -8356, 10, -4 }, { -20134, 10, -4 }, { -218, 10, -4 }, { -20359, 10, -4 }, { -26238, 10, -4 }, { -10534, 10, -4 }, { 3319, 10, -4 }, { -8811, 10, -4 }, { -17314, 10, -4 }, { -3462, 10, -4 }, { -13777, 10, -4 }, { 245, 10, -4 }, { -431, 10, -3 }, { 13298, 10, -4 }, { 4511, 10, -4 }, { 21332, 10, -4 }, { 18275, 10, -4 }, { -1665, 10, -4 }, { -4685, 10, -4 }, { -11716, 10, -4 }, { 21794, 10, -4 }, { 28631, 10, -4 }, { 14982, 10, -4 }, { 5785, 10, -4 }, { -2712, 10, -4 }, { 11413, 10, -4 }, { -668, 10, -4 }, { 12171, 10, -4 }, { 22273, 10, -4 }, { 28374, 10, -4 }, { 293, 10, -2 }, { 735, 10, -4 }, { -842, 10, -3 }, { 6681, 10, -4 }, { 33913, 10, -4 }, { 27018, 10, -4 }, { 35997, 10, -4 }, { -24761, 10, -4 }, { -25223, 10, -4 }, { -35501, 10, -4 }, { 7382, 10, -4 }, { -13466, 10, -4 }, { 11332, 10, -4 }, { -709, 10, -4 }, { -18973, 10, -4 }, { -1439, 10, -3 }, { 17353, 10, -4 }, { 1457, 10, -4 }, { 31573, 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 "036B06B100000001" }, { 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 { 1317126, 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 { 50747, 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 { "10190206 1 17464286042417697428", "10622 236 18335132150258400943", "11115154 58 18126549336610605831", "11513181 2 18338250305749024598", "11578080 2 17988066877129716952", "12156800 1 18196960840733277911", "12422481 6 18189620436718548048", "12788726 201 18125176054443737885", "13140716 1 18187378597245492368", "13911987 19 16888102473600834764", "14068700 675 18268702981922814222", "15297060 5 17988077769799587137", "15361156 5 18188506683395884734", "15444296 7 18335991883005766033", "15484559 13 16888318609909841957", "20737093 15 17976789071576421309", "20764821 26 18041008323236068542", "244849 19 17132113529215636432", "25147074 1 18261120681551340548", "3380486 77 16952500684955984128", "3388396 114 17975983381400019508", "469060 322 16950285083743568071", "5080951 261 18194091085388614778", "563151 248 18339930298652935241", "6287921 2 17622740713234493689", "6700243 42 17486521422588634423", "7471813 234 18263916795286401830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72578, 10, -2 }, { 1179, 10, -2 }, { 562, 10, -2 }, { 256, 10, -2 }, { 902, 10, -2 }, { 77, 10, -2 }, { 3, 10, -1 }, { 403, 10, -2 }, { -144, 10, -2 }, { -753, 10, -2 }, { 234, 10, -2 }, { -42, 10, -2 }, { 22, 10, -2 }, { -523, 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 { 1544561, 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 { 4027, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 23, 84, 101, 55, 36, 12, 80, 88, 37, 70, 19, 96, 66, 74, 89, 2, 32, 26, 6, 39, 75, 76, 81, 15, 97, 8, 100, 22, 44, 98, 60, 54, 34, 29, 91, 87, 95, 25, 90, 33, 64, 52, 51, 27, 42, 62, 5, 4, 79, 56, 58, 14, 24, 10, 40, 78, 50, 41, 57, 30, 99, 49, 82, 93, 31, 53, 71, 85, 77, 48, 45, 17, 7, 11, 65, 73, 20, 9, 92, 35, 83, 69, 47, 72, 94, 86, 28, 67, 43, 21, 38, 46, 16, 68, 61, 18, 102, 3, 13, 63, 59 } } } } }, 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 { "45", "1 -0.18", "10 0.28", "11 0.3", "12 0.27", "14 0.3", "15 0.54", "16 0.08", "17 0.09", "18 0.41", "2 -0.36", "21 0.27", "22 0.12", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.54", "3 -0.57", "30 0.18", "31 -0.15", "32 -0.15", "33 0.09", "34 -0.15", "35 -0.15", "36 0.16", "37 0.16", "4 -0.57", "5 -0.66", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "62 0.37", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.55", "70 0.15", "8 -0.62" } }, { 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 { 9, 10, 0 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "3 14 19 20 hydrophobe", "6 16 17 22 23 25 26 rings", "6 24 27 28 30 31 32 rings", "6 8 33 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }