PC-Compounds ::= { { id { id cid 70374524 }, 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 }, element { f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 18, 19, 17, 17, 24, 48, 30, 32, 7, 8, 10, 11, 8, 9, 33, 34, 35, 12, 36, 37, 13, 15, 14, 16, 17, 38, 39, 18, 40, 19, 41, 20, 42, 21, 43, 22, 23, 22, 44, 23, 45, 46, 47, 25, 49, 50, 26, 51, 52, 27, 53, 54, 28, 55, 56, 29, 30, 31, 57, 58, 32, 59, 60 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 9, bottom 8, below 33, parity counterclockwise, 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 }, conformers { { x { { 2477, 10, -4 }, { -53768, 10, -4 }, { 1092, 10, -4 }, { 14275, 10, -4 }, { 57312, 10, -4 }, { -16699, 10, -4 }, { -10164, 10, -4 }, { -7668, 10, -4 }, { -18037, 10, -4 }, { -11594, 10, -4 }, { -31289, 10, -4 }, { -9598, 10, -4 }, { -6869, 10, -4 }, { -35791, 10, -4 }, { -11528, 10, -4 }, { -40444, 10, -4 }, { 2257, 10, -4 }, { -2079, 10, -4 }, { -49446, 10, -4 }, { -6735, 10, -4 }, { -541, 10, -2 }, { -2013, 10, -4 }, { -58602, 10, -4 }, { 27149, 10, -4 }, { 32946, 10, -4 }, { 35228, 10, -4 }, { 40918, 10, -4 }, { 42912, 10, -4 }, { 32801, 10, -4 }, { 54874, 10, -4 }, { 34931, 10, -4 }, { 47251, 10, -4 }, { -198, 10, -3 }, { 2292, 10, -4 }, { -11913, 10, -4 }, { -21793, 10, -4 }, { -26671, 10, -4 }, { -6331, 10, -4 }, { -15714, 10, -4 }, { -686, 10, -3 }, { -28799, 10, -4 }, { -1519, 10, -3 }, { -37178, 10, -4 }, { -6683, 10, -4 }, { -61232, 10, -4 }, { 1723, 10, -4 }, { -69233, 10, -4 }, { 14245, 10, -4 }, { 2609, 10, -3 }, { 33832, 10, -4 }, { 42454, 10, -4 }, { 26174, 10, -4 }, { 42079, 10, -4 }, { 25783, 10, -4 }, { 34206, 10, -4 }, { 50478, 10, -4 }, { 23244, 10, -4 }, { 63133, 10, -4 }, { 27187, 10, -4 }, { 49414, 10, -4 } }, y { { 44358, 10, -4 }, { 16358, 10, -4 }, { -45139, 10, -4 }, { -38876, 10, -4 }, { 18831, 10, -4 }, { 178, 10, -4 }, { -13303, 10, -4 }, { -4506, 10, -4 }, { -25898, 10, -4 }, { 10868, 10, -4 }, { 1028, 10, -4 }, { -37005, 10, -4 }, { 22855, 10, -4 }, { 8428, 10, -4 }, { 8883, 10, -4 }, { -5563, 10, -4 }, { -40841, 10, -4 }, { 32858, 10, -4 }, { 9236, 10, -4 }, { 18884, 10, -4 }, { -4753, 10, -4 }, { 30872, 10, -4 }, { 2644, 10, -4 }, { -41725, 10, -4 }, { -29706, 10, -4 }, { -17679, 10, -4 }, { -5779, 10, -4 }, { 6235, 10, -4 }, { 15621, 10, -4 }, { 8281, 10, -4 }, { 2661, 10, -3 }, { 27745, 10, -4 }, { -14604, 10, -4 }, { -317, 10, -4 }, { -7488, 10, -4 }, { -2919, 10, -3 }, { -24531, 10, -4 }, { -34027, 10, -4 }, { -46021, 10, -4 }, { 24574, 10, -4 }, { 13654, 10, -4 }, { -393, 10, -4 }, { -11182, 10, -4 }, { 1734, 10, -3 }, { -9838, 10, -4 }, { 38659, 10, -4 }, { 3289, 10, -4 }, { -35186, 10, -4 }, { -50143, 10, -4 }, { -44837, 10, -4 }, { -3263, 10, -3 }, { -26808, 10, -4 }, { -20495, 10, -4 }, { -14725, 10, -4 }, { -3101, 10, -4 }, { -8516, 10, -4 }, { 14445, 10, -4 }, { 1297, 10, -4 }, { 34046, 10, -4 }, { 36132, 10, -4 } }, z { { 7205, 10, -4 }, { -26893, 10, -4 }, { 13121, 10, -4 }, { -4968, 10, -4 }, { -16766, 10, -4 }, { 18, 10, -3 }, { 105, 10, -3 }, { -10849, 10, -4 }, { -804, 10, -4 }, { 9225, 10, -4 }, { -2741, 10, -4 }, { -6998, 10, -4 }, { 388, 10, -3 }, { -13675, 10, -4 }, { 23032, 10, -4 }, { 5465, 10, -4 }, { 1677, 10, -4 }, { 1234, 10, -3 }, { -16406, 10, -4 }, { 31493, 10, -4 }, { 2736, 10, -4 }, { 26148, 10, -4 }, { -8201, 10, -4 }, { 946, 10, -4 }, { 8333, 10, -4 }, { -871, 10, -4 }, { 6896, 10, -4 }, { -1986, 10, -4 }, { -3719, 10, -4 }, { -8672, 10, -4 }, { -11968, 10, -4 }, { -18207, 10, -4 }, { 805, 10, -3 }, { -11835, 10, -4 }, { -20376, 10, -4 }, { 8955, 10, -4 }, { -7397, 10, -4 }, { -17027, 10, -4 }, { -824, 10, -3 }, { -6851, 10, -4 }, { -20148, 10, -4 }, { 27353, 10, -4 }, { 1417, 10, -3 }, { 42243, 10, -4 }, { 9157, 10, -4 }, { 32732, 10, -4 }, { -10319, 10, -4 }, { -14429, 10, -4 }, { 7875, 10, -4 }, { -7152, 10, -4 }, { 12945, 10, -4 }, { 16464, 10, -4 }, { -8966, 10, -4 }, { -5605, 10, -4 }, { 15157, 10, -4 }, { 11538, 10, -4 }, { 1298, 10, -4 }, { -7729, 10, -4 }, { -13465, 10, -4 }, { -24742, 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 "0431D47C00000001" }, { 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 { 670735, 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 { 30447, 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 { "10165383 225 18337963389422860349", "10581848 31 18199749322670195035", "10675989 125 18337948991764290204", "11136256 1 18127439841822739966", "11607047 403 12639442604421630507", "12788726 201 18060427884694858496", "13560911 43 18115584825620924762", "1361 2 18261110781255792374", "13911987 19 18411706503930035781", "14117953 113 18335129844572989878", "14400156 260 17557447400857194625", "15406563 42 16009606796713086480", "2132832 1 17981314599939999874", "23559900 14 18337100151449613306", "3027735 51 18270123404986234153", "3298306 158 18410566323220257383", "3493558 16 17974843974211239213", "3729539 64 18411700989149998413", "5265222 85 18046075018708929989", "59444896 2 17629782088625357081", "6371009 1 18267861693126534130", "6669772 16 17912901036718665833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62817, 10, -2 }, { 1127, 10, -2 }, { 596, 10, -2 }, { 215, 10, -2 }, { 31, 10, -2 }, { 502, 10, -2 }, { -81, 10, -2 }, { -455, 10, -2 }, { 788, 10, -2 }, { 452, 10, -2 }, { -155, 10, -2 }, { -91, 10, -2 }, { -227, 10, -2 }, { -154, 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 { 1343703, 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 { 3491, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 43, 8, 91, 69, 99, 12, 66, 26, 34, 100, 92, 101, 52, 15, 82, 35, 93, 102, 84, 95, 3, 19, 7, 38, 78, 56, 83, 71, 44, 88, 70, 20, 105, 55, 75, 74, 97, 6, 67, 81, 40, 68, 11, 89, 87, 48, 23, 76, 22, 49, 36, 104, 96, 29, 77, 60, 98, 50, 86, 5, 79, 13, 24, 59, 2, 9, 65, 18, 51, 85, 103, 32, 17, 90, 47, 73, 107, 63, 39, 4, 72, 58, 42, 16, 21, 80, 14, 64, 30, 61, 57, 33, 37, 94, 45, 46, 54, 62, 53, 28, 10, 41, 106, 27, 25 } } } } }, 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 { "46", "1 -0.19", "10 -0.03", "11 -0.03", "12 0.06", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.57", "18 0.19", "19 0.19", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.3", "27 0.14", "28 -0.14", "29 -0.15", "3 -0.57", "30 0.16", "31 -0.15", "32 0.16", "33 0.1", "34 0.1", "35 0.1", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "5 -0.62", "57 0.15", "58 0.15", "59 0.15", "6 0.06", "60 0.15", "7 -0.19", "8 -0.2", "9 0.09" } }, { 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 { 116, 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 { "6", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 10 13 15 18 20 22 rings", "6 11 14 16 19 21 23 rings", "6 5 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 2 } } }