PC-Compounds ::= { { id { id cid 72856651 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 13, 17, 8, 13, 31, 9, 18, 32, 12, 17, 35, 22, 24, 8, 9, 25, 26, 27, 28, 29, 30, 11, 12, 15, 13, 14, 16, 17, 33, 19, 34, 20, 36, 21, 22, 20, 37, 38, 23, 39, 40, 24, 41, 42 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -2137, 10, -4 }, { -54572, 10, -4 }, { -5238, 10, -4 }, { 29801, 10, -4 }, { -44288, 10, -4 }, { 44124, 10, -4 }, { 15913, 10, -4 }, { 6059, 10, -4 }, { 2211, 10, -3 }, { -20483, 10, -4 }, { -20266, 10, -4 }, { -32699, 10, -4 }, { -8315, 10, -4 }, { -31487, 10, -4 }, { -9151, 10, -4 }, { -33611, 10, -4 }, { -44463, 10, -4 }, { 37024, 10, -4 }, { -10037, 10, -4 }, { -2224, 10, -3 }, { 44244, 10, -4 }, { 37286, 10, -4 }, { 51403, 10, -4 }, { 51022, 10, -4 }, { 2386, 10, -3 }, { 10768, 10, -4 }, { 1965, 10, -4 }, { 11015, 10, -4 }, { 14237, 10, -4 }, { 28616, 10, -4 }, { -11123, 10, -4 }, { 3043, 10, -3 }, { -31763, 10, -4 }, { 554, 10, -4 }, { -52975, 10, -4 }, { -43097, 10, -4 }, { -1153, 10, -4 }, { -22879, 10, -4 }, { 44368, 10, -4 }, { 3193, 10, -3 }, { 571, 10, -2 }, { 56436, 10, -4 } }, y { { 11775, 10, -4 }, { 14578, 10, -4 }, { 2423, 10, -3 }, { 14568, 10, -4 }, { -5954, 10, -4 }, { -18108, 10, -4 }, { 32045, 10, -4 }, { 33133, 10, -4 }, { 18164, 10, -4 }, { -7862, 10, -4 }, { 6647, 10, -4 }, { -13839, 10, -4 }, { 1434, 10, -3 }, { 13912, 10, -4 }, { -16041, 10, -4 }, { -27579, 10, -4 }, { 7648, 10, -4 }, { 2795, 10, -4 }, { -29783, 10, -4 }, { -35541, 10, -4 }, { -103, 10, -4 }, { -6454, 10, -4 }, { -11992, 10, -4 }, { -2058, 10, -3 }, { 39471, 10, -4 }, { 34633, 10, -4 }, { 43292, 10, -4 }, { 31402, 10, -4 }, { 10763, 10, -4 }, { 18406, 10, -4 }, { 25544, 10, -4 }, { 21144, 10, -4 }, { 24616, 10, -4 }, { -11891, 10, -4 }, { -10571, 10, -4 }, { -32144, 10, -4 }, { -35986, 10, -4 }, { -46216, 10, -4 }, { 6812, 10, -4 }, { -5007, 10, -4 }, { -14461, 10, -4 }, { -29982, 10, -4 } }, z { { 18161, 10, -4 }, { -1638, 10, -4 }, { -1306, 10, -4 }, { -1392, 10, -4 }, { -2869, 10, -4 }, { -10122, 10, -4 }, { -11477, 10, -4 }, { 144, 10, -4 }, { -13068, 10, -4 }, { 1713, 10, -4 }, { 4134, 10, -4 }, { -1775, 10, -4 }, { 7853, 10, -4 }, { 3009, 10, -4 }, { 2696, 10, -4 }, { -4215, 10, -4 }, { -685, 10, -4 }, { -264, 10, -4 }, { 262, 10, -4 }, { -3187, 10, -4 }, { 1126, 10, -3 }, { -10579, 10, -4 }, { 12106, 10, -4 }, { 1239, 10, -4 }, { -10045, 10, -4 }, { -20815, 10, -4 }, { 414, 10, -4 }, { 9747, 10, -4 }, { -14914, 10, -4 }, { -21895, 10, -4 }, { -9485, 10, -4 }, { 6301, 10, -4 }, { 4831, 10, -4 }, { 5301, 10, -4 }, { -5411, 10, -4 }, { -6913, 10, -4 }, { 105, 10, -3 }, { -5073, 10, -4 }, { 19644, 10, -4 }, { -19902, 10, -4 }, { 20991, 10, -4 }, { 1399, 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 "0457B44B00000001" }, { 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 { 678987, 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 { 50772, 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 { "10693767 8 17554869333758345495", "1100329 8 18410014342692125963", "12422481 6 18195274254748208947", "12633257 1 18407762525582637862", "12788726 201 18337685117859295408", "13004483 165 18188199910898711920", "13642711 20 17977371743037587301", "14117953 113 18266459802171822268", "14347332 77 18197211667308926607", "14790565 3 18126289640969831169", "15403338 16 16952523581553356691", "17349148 13 18202571674123214037", "17492 89 18193279808821375150", "20626108 58 18337942515185391784", "20715895 44 18339922606725145909", "21315759 227 17754168996919199930", "21315764 371 15195565727457620493", "21781051 124 18261122906850828435", "22113638 7 18409728456668139886", "23559900 14 18272373096408489212", "3004659 81 18333454231648866564", "3027735 51 17979631243163676588", "340366 18 18260548935256996973", "3680242 22 18336271145499326131", "44062 13 18334858329187490727", "463206 1 18333450941329384610", "5309563 4 16968024917209643650", "6138700 20 18337955558732238955", "633830 44 16878503552744567405", "6433294 58 17907582776152655582", "9709674 26 18193280912421650682", "9981440 41 17252587288480304008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46225, 10, -2 }, { 1096, 10, -2 }, { 421, 10, -2 }, { 11, 10, -1 }, { 522, 10, -2 }, { 17, 10, -2 }, { -1, 10, -1 }, { 434, 10, -2 }, { -2, 10, -1 }, { -8, 10, -1 }, { 86, 10, -2 }, { 102, 10, -2 }, { -25, 10, -2 }, { -95, 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 { 993655, 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 { 2518, 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, 54, 118, 73, 88, 46, 40, 122, 36, 110, 137, 158, 82, 8, 97, 142, 169, 32, 42, 57, 115, 163, 16, 68, 153, 39, 112, 147, 15, 152, 12, 130, 92, 141, 22, 98, 18, 20, 166, 109, 79, 7, 167, 136, 113, 162, 159, 33, 164, 23, 9, 86, 55, 71, 99, 126, 74, 101, 27, 66, 91, 106, 132, 65, 114, 13, 155, 24, 41, 157, 25, 128, 19, 117, 145, 146, 56, 134, 83, 121, 28, 84, 45, 52, 100, 108, 49, 6, 60, 111, 35, 129, 48, 123, 120, 168, 80, 47, 10, 2, 43, 133, 151, 93, 90, 5, 125, 70, 21, 154, 81, 11, 161, 89, 87, 67, 144, 131, 104, 148, 140, 107, 160, 50, 102, 31, 17, 61, 119, 37, 64, 135, 4, 138, 105, 139, 78, 63, 53, 149, 94, 14, 85, 76, 143, 124, 62, 96, 34, 116, 77, 59, 26, 3, 156, 38, 75, 95, 72, 150, 69, 58, 30, 51, 165, 29, 103, 127, 44 } } } } }, 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 { "35", "1 -0.57", "10 0.03", "11 -0.01", "12 0.12", "13 0.62", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.62", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.16", "23 -0.15", "24 0.16", "3 -0.73", "31 0.37", "32 0.4", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "5 -0.55", "6 -0.62", "8 0.3", "9 0.37" } }, { 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 { 7, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 10 12 15 16 19 20 rings", "6 5 10 11 12 14 17 rings", "6 6 18 21 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }