PC-Compounds ::= { { id { id cid 46947932 }, 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 }, element { cl, cl, s, o, o, 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, 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, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29 }, aid2 { 28, 30, 4, 5, 7, 20, 19, 9, 42, 18, 19, 49, 11, 12, 31, 16, 17, 19, 21, 13, 32, 33, 14, 34, 35, 15, 36, 37, 15, 38, 39, 40, 41, 18, 22, 25, 43, 44, 23, 22, 24, 45, 46, 47, 48, 24, 50, 51, 26, 27, 28, 52, 29, 53, 30, 30, 54 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, 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, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 10, above 16, top 17, bottom 19, below 21, parity any, 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 }, conformers { { x { { -32608, 10, -4 }, { -61037, 10, -4 }, { 22319, 10, -4 }, { 20024, 10, -4 }, { 21992, 10, -4 }, { -27483, 10, -4 }, { 37209, 10, -4 }, { -16566, 10, -4 }, { 3964, 10, -3 }, { -11464, 10, -4 }, { 41962, 10, -4 }, { 51509, 10, -4 }, { 55367, 10, -4 }, { 64865, 10, -4 }, { 66978, 10, -4 }, { -3891, 10, -4 }, { -20913, 10, -4 }, { -7313, 10, -4 }, { -1971, 10, -3 }, { 10801, 10, -4 }, { -2069, 10, -4 }, { 5222, 10, -4 }, { -1954, 10, -4 }, { 7241, 10, -4 }, { -30819, 10, -4 }, { -27768, 10, -4 }, { -43073, 10, -4 }, { -36968, 10, -4 }, { -52274, 10, -4 }, { -4922, 10, -3 }, { 30963, 10, -4 }, { 41706, 10, -4 }, { 33872, 10, -4 }, { 50082, 10, -4 }, { 51945, 10, -4 }, { 55242, 10, -4 }, { 56901, 10, -4 }, { 73041, 10, -4 }, { 65287, 10, -4 }, { 76324, 10, -4 }, { 68053, 10, -4 }, { 43504, 10, -4 }, { -15293, 10, -4 }, { -26391, 10, -4 }, { 4367, 10, -4 }, { 445, 10, -3 }, { -7704, 10, -4 }, { 7785, 10, -4 }, { -20471, 10, -4 }, { -4708, 10, -4 }, { 11633, 10, -4 }, { -18343, 10, -4 }, { -45723, 10, -4 }, { -61793, 10, -4 } }, y { { 34444, 10, -4 }, { 23338, 10, -4 }, { 21035, 10, -4 }, { 2357, 10, -3 }, { 32163, 10, -4 }, { -35786, 10, -4 }, { 12842, 10, -4 }, { -19605, 10, -4 }, { 188, 10, -4 }, { -19948, 10, -4 }, { -11214, 10, -4 }, { 2032, 10, -4 }, { -10105, 10, -4 }, { 3072, 10, -4 }, { -8649, 10, -4 }, { -9175, 10, -4 }, { -14089, 10, -4 }, { -9495, 10, -4 }, { -26437, 10, -4 }, { 9095, 10, -4 }, { -30347, 10, -4 }, { 14, 10, -3 }, { -773, 10, -4 }, { 864, 10, -3 }, { -4607, 10, -4 }, { 8961, 10, -4 }, { -939, 10, -3 }, { 17745, 10, -4 }, { -606, 10, -4 }, { 12961, 10, -4 }, { -2221, 10, -4 }, { -20742, 10, -4 }, { -11591, 10, -4 }, { 10966, 10, -4 }, { -6538, 10, -4 }, { -1559, 10, -4 }, { -19034, 10, -4 }, { 3388, 10, -4 }, { 12482, 10, -4 }, { -7254, 10, -4 }, { -17906, 10, -4 }, { 15169, 10, -4 }, { -8887, 10, -4 }, { -22113, 10, -4 }, { -2592, 10, -3 }, { -34806, 10, -4 }, { -3853, 10, -3 }, { 395, 10, -4 }, { -2166, 10, -3 }, { -1159, 10, -4 }, { 15552, 10, -4 }, { 12768, 10, -4 }, { -19881, 10, -4 }, { -4498, 10, -4 } }, z { { -3223, 10, -4 }, { 7551, 10, -4 }, { -361, 10, -4 }, { -14523, 10, -4 }, { 9029, 10, -4 }, { 3412, 10, -4 }, { 1395, 10, -4 }, { 16432, 10, -4 }, { -6042, 10, -4 }, { -6761, 10, -4 }, { 3895, 10, -4 }, { -15521, 10, -4 }, { 11156, 10, -4 }, { -8159, 10, -4 }, { 1372, 10, -4 }, { 613, 10, -4 }, { -17244, 10, -4 }, { 14121, 10, -4 }, { 4638, 10, -4 }, { 5132, 10, -4 }, { -12852, 10, -4 }, { -4048, 10, -4 }, { 23385, 10, -4 }, { 18732, 10, -4 }, { -11079, 10, -4 }, { -9996, 10, -4 }, { -6435, 10, -4 }, { -4274, 10, -4 }, { -713, 10, -4 }, { 367, 10, -4 }, { -1223, 10, -3 }, { -1546, 10, -4 }, { 11285, 10, -4 }, { -21719, 10, -4 }, { -22365, 10, -4 }, { 1802, 10, -3 }, { 17327, 10, -4 }, { -1545, 10, -3 }, { -2543, 10, -4 }, { 692, 10, -3 }, { -4416, 10, -4 }, { 9158, 10, -4 }, { -25119, 10, -4 }, { -22373, 10, -4 }, { -20538, 10, -4 }, { -5243, 10, -4 }, { -17477, 10, -4 }, { -14583, 10, -4 }, { 25551, 10, -4 }, { 33861, 10, -4 }, { 25878, 10, -4 }, { -13846, 10, -4 }, { -7379, 10, -4 }, { 2812, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC5E5C00000001" }, { 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 { 622688, 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 { 45779, 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 18059295366987210985", "11405975 8 18336543940605360274", "11578080 2 17986665068629663864", "12422481 6 17976804411922312346", "12549972 3 18190743235601059208", "12788726 201 17987235539080876104", "13083527 12 9871458838062935843", "13583140 156 17414707976098717016", "13782708 43 17273412996936332215", "14251751 93 18338509738642172813", "14251757 17 17773603719511623245", "1454969 45 8574418829459550680", "14713325 29 18336552706723886267", "14790565 3 18191022300953617668", "14840074 17 12895067427324325204", "15183329 4 18410289203361237060", "15664445 248 14369403239420058524", "16628084 112 17682960995036758770", "17349148 13 15482679021465422296", "17809404 112 17060346240401679798", "17980427 23 13110690496368172778", "21033648 29 17702928319259443074", "21304303 282 16915393082462655393", "23198884 109 18260831501160318006", "23559900 14 17489016159011847248", "2637199 183 18334572434742264593", "3004659 81 18187364303995147214", "3009799 131 16200428048535099040", "350125 39 18410854326911202869", "3610482 184 18041859383938295612", "4098825 35 18041848445062923164", "44062 13 18341894146985689518", "5265222 85 18272091660218087156", "5283173 99 18272926107860588800", "59755656 520 18186802478800710051", "7226269 152 17775282738102010568", "7399639 24 17191213648649328984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5974, 10, -1 }, { 1347, 10, -2 }, { 35, 10, -1 }, { 162, 10, -2 }, { 1229, 10, -2 }, { 1, 10, -2 }, { -43, 10, -2 }, { -396, 10, -2 }, { 155, 10, -2 }, { -316, 10, -2 }, { 14, 10, -2 }, { 29, 10, -2 }, { 23, 10, -2 }, { -49, 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 { 1261776, 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 { 3401, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 30, 60, 115, 121, 36, 24, 120, 19, 126, 117, 69, 106, 63, 42, 125, 105, 122, 87, 94, 44, 76, 108, 82, 50, 84, 118, 65, 124, 21, 113, 89, 37, 98, 61, 34, 75, 119, 77, 43, 71, 107, 8, 74, 67, 48, 123, 114, 18, 6, 81, 112, 110, 85, 116, 41, 66, 46, 73, 4, 58, 2, 16, 90, 56, 99, 11, 70, 101, 20, 9, 47, 92, 93, 39, 15, 45, 97, 52, 72, 7, 38, 68, 31, 109, 95, 12, 100, 23, 17, 111, 35, 26, 53, 13, 28, 51, 79, 80, 49, 59, 104, 64, 62, 78, 25, 83, 3, 57, 102, 54, 96, 14, 88, 32, 103, 29, 5, 55, 127, 10, 27, 33, 86, 40, 22 } } } } }, 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 { "32", "1 -0.18", "10 0.2", "16 -0.14", "17 0.14", "18 0.12", "19 0.57", "2 -0.18", "20 -0.01", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.18", "29 -0.15", "3 1.45", "30 0.18", "4 -0.65", "42 0.42", "48 0.15", "49 0.37", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.91", "8 -0.55", "9 0.36" } }, { 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 8 10 16 18 19 rings", "6 16 18 20 22 23 24 rings", "6 25 26 27 28 29 30 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }