PC-Compounds ::= { { id { id cid 56932134 }, 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 }, element { s, f, f, f, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31 }, aid2 { 26, 30, 32, 32, 32, 15, 31, 12, 14, 15, 9, 13, 16, 10, 20, 21, 31, 48, 17, 33, 34, 15, 35, 36, 18, 19, 20, 24, 25, 26, 22, 37, 23, 38, 27, 22, 23, 39, 40, 28, 41, 30, 42, 43, 29, 44, 29, 45, 46, 47, 32 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, 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, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 526, 10, -3 }, { -60776, 10, -4 }, { -73524, 10, -4 }, { -7405, 10, -3 }, { 18391, 10, -4 }, { -57575, 10, -4 }, { 7995, 10, -4 }, { 42953, 10, -4 }, { 54051, 10, -4 }, { 61578, 10, -4 }, { -42166, 10, -4 }, { 8545, 10, -4 }, { 32814, 10, -4 }, { -4909, 10, -4 }, { 19123, 10, -4 }, { 42984, 10, -4 }, { 5017, 10, -4 }, { -5623, 10, -4 }, { -16613, 10, -4 }, { 5503, 10, -3 }, { -29745, 10, -4 }, { -18041, 10, -4 }, { -2903, 10, -3 }, { 33958, 10, -4 }, { -5853, 10, -4 }, { 11903, 10, -4 }, { 58558, 10, -4 }, { 37594, 10, -4 }, { 4966, 10, -3 }, { -6865, 10, -4 }, { -5488, 10, -3 }, { -65764, 10, -4 }, { 18546, 10, -4 }, { 2152, 10, -4 }, { 35931, 10, -4 }, { 32579, 10, -4 }, { 3278, 10, -4 }, { -16701, 10, -4 }, { -18451, 10, -4 }, { -3765, 10, -3 }, { 24645, 10, -4 }, { -12604, 10, -4 }, { 20492, 10, -4 }, { 679, 10, -2 }, { 30905, 10, -4 }, { 52192, 10, -4 }, { -14137, 10, -4 }, { -41848, 10, -4 } }, y { { -38239, 10, -4 }, { 27505, 10, -4 }, { 10328, 10, -4 }, { 19673, 10, -4 }, { 9042, 10, -4 }, { -4092, 10, -4 }, { -1048, 10, -3 }, { 909, 10, -4 }, { 2213, 10, -4 }, { 11599, 10, -4 }, { 1221, 10, -3 }, { -25166, 10, -4 }, { -8652, 10, -4 }, { -4645, 10, -4 }, { -2355, 10, -4 }, { 9418, 10, -4 }, { -31559, 10, -4 }, { 7952, 10, -4 }, { -1162, 10, -3 }, { 16178, 10, -4 }, { 6598, 10, -4 }, { 13572, 10, -4 }, { -5998, 10, -4 }, { 11766, 10, -4 }, { -40599, 10, -4 }, { -29396, 10, -4 }, { 25958, 10, -4 }, { 21544, 10, -4 }, { 2852, 10, -3 }, { -44997, 10, -4 }, { 6774, 10, -4 }, { 1604, 10, -3 }, { -28529, 10, -4 }, { -28645, 10, -4 }, { -13684, 10, -4 }, { -15947, 10, -4 }, { 13542, 10, -4 }, { -21225, 10, -4 }, { 23368, 10, -4 }, { -1194, 10, -3 }, { 6308, 10, -4 }, { -43806, 10, -4 }, { -23057, 10, -4 }, { 3142, 10, -3 }, { 23743, 10, -4 }, { 36055, 10, -4 }, { -51865, 10, -4 }, { 21418, 10, -4 } }, z { { -25852, 10, -4 }, { -8304, 10, -4 }, { -12579, 10, -4 }, { 7101, 10, -4 }, { 1918, 10, -3 }, { 6647, 10, -4 }, { 11366, 10, -4 }, { 8462, 10, -4 }, { 15917, 10, -4 }, { 10281, 10, -4 }, { -597, 10, -4 }, { 12073, 10, -4 }, { 12161, 10, -4 }, { 8295, 10, -4 }, { 14507, 10, -4 }, { -2213, 10, -4 }, { -1046, 10, -4 }, { 2345, 10, -4 }, { 11287, 10, -4 }, { -846, 10, -4 }, { 2377, 10, -4 }, { -613, 10, -4 }, { 8329, 10, -4 }, { -12563, 10, -4 }, { -2811, 10, -4 }, { -1278, 10, -3 }, { -1026, 10, -3 }, { -21887, 10, -4 }, { -20775, 10, -4 }, { -15825, 10, -4 }, { 1642, 10, -4 }, { -3018, 10, -4 }, { 14984, 10, -4 }, { 20265, 10, -4 }, { 21377, 10, -4 }, { 404, 10, -3 }, { -377, 10, -4 }, { 16305, 10, -4 }, { -531, 10, -3 }, { 11028, 10, -4 }, { -13494, 10, -4 }, { 5021, 10, -4 }, { -14447, 10, -4 }, { -9477, 10, -4 }, { -30172, 10, -4 }, { -2819, 10, -3 }, { -19922, 10, -4 }, { -4924, 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 "0364B72600000001" }, { 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 { 844204, 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 { 35627, 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 { "10673678 19 18408888399857008289", "10906281 52 18335992995502399585", "11621639 307 17392489088233179300", "11991303 11 18339922722436887087", "12788726 201 17905892827197930542", "13150687 139 18341060653153202846", "13165054 235 18115293497947169613", "13383668 262 15840965825080150173", "14117953 113 18335986385373833236", "14294032 229 18268719479082680659", "17980427 23 17821731675879860303", "19309040 13 17170417340515547356", "19315092 285 12966582893895313828", "20511986 3 18042678584963782408", "20715895 44 18186522103204044416", "21716022 299 16986320353004551406", "21792965 20 9942681757247302893", "23559900 14 18120104887958108967", "27425 322 17967813877104146466", "38695281 34 18411140242625381543", "397830 11 16515983539801795065", "4112364 45 16443644483412900487", "57359948 33 18194114119831357085", "6898599 12 18123191461672814220", "9658208 31 18129930308156853018" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60393, 10, -2 }, { 1583, 10, -2 }, { 479, 10, -2 }, { 197, 10, -2 }, { 1635, 10, -2 }, { 629, 10, -2 }, { -69, 10, -2 }, { -2125, 10, -2 }, { -211, 10, -2 }, { 71, 10, -2 }, { -358, 10, -2 }, { -212, 10, -2 }, { 56, 10, -2 }, { -12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1306968, 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 { 3336, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 51, 19, 36, 140, 85, 146, 45, 54, 103, 94, 78, 34, 153, 27, 62, 6, 108, 81, 86, 66, 113, 144, 38, 25, 116, 23, 119, 149, 128, 29, 63, 118, 17, 8, 100, 112, 68, 73, 31, 137, 132, 95, 21, 58, 84, 102, 35, 70, 135, 67, 138, 141, 129, 101, 154, 87, 159, 22, 2, 152, 122, 61, 10, 107, 90, 109, 60, 111, 117, 83, 131, 37, 5, 43, 134, 16, 39, 157, 26, 77, 104, 20, 93, 115, 99, 55, 147, 15, 151, 64, 52, 97, 139, 123, 143, 92, 65, 88, 80, 50, 150, 44, 72, 126, 12, 121, 69, 74, 105, 158, 82, 75, 130, 106, 142, 156, 28, 24, 162, 46, 11, 48, 4, 145, 160, 33, 59, 110, 96, 98, 41, 56, 3, 42, 7, 89, 79, 125, 9, 30, 161, 32, 49, 40, 53, 155, 57, 91, 133, 120, 71, 127, 136, 124, 13, 148, 18, 76, 114, 47, 14 } } } } }, 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 { "44", "1 -0.08", "10 -0.23", "11 -0.55", "12 0.48", "13 0.32", "14 0.12", "15 0.57", "16 -0.15", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.23", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.11", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.11", "31 0.57", "32 1.08", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "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 -0.57", "6 -0.57", "7 -0.48", "8 0.31", "9 -0.42" } }, { 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 { "7", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "5 1 17 25 26 30 rings", "5 8 9 10 16 20 rings", "6 14 18 19 21 22 23 rings", "6 16 20 24 27 28 29 rings" } } }, count { heavy-atom 32, 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 2 } } }