PC-Compounds ::= { { id { id cid 70523659 }, 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 { i, s, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 34, 11, 12, 15, 18, 21, 18, 19, 23, 34, 23, 11, 13, 15, 14, 19, 45, 14, 36, 13, 16, 17, 18, 37, 15, 38, 39, 40, 41, 42, 43, 44, 20, 22, 23, 46, 24, 47, 48, 25, 26, 27, 28, 29, 49, 30, 50, 32, 51, 33, 52, 31, 53, 31, 54, 55, 35, 56, 35, 57, 58, 59, 60 }, order { single, single, single, double, 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, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 9, bottom 14, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 18, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 11, bottom 15, below 38, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 22, bottom 23, below 46, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 77596, 10, -4 }, { -8376, 10, -4 }, { -9583, 10, -4 }, { -4643, 10, -3 }, { -29816, 10, -4 }, { 32096, 10, -4 }, { 5681, 10, -3 }, { 42155, 10, -4 }, { -12019, 10, -4 }, { 18915, 10, -4 }, { -1001, 10, -4 }, { -25156, 10, -4 }, { -25591, 10, -4 }, { 6624, 10, -4 }, { -5838, 10, -4 }, { -2603, 10, -3 }, { -35909, 10, -4 }, { -33898, 10, -4 }, { 30834, 10, -4 }, { 4229, 10, -3 }, { -55486, 10, -4 }, { 53718, 10, -4 }, { 46713, 10, -4 }, { -68753, 10, -4 }, { 54208, 10, -4 }, { 6372, 10, -3 }, { -78459, 10, -4 }, { -71379, 10, -4 }, { 64703, 10, -4 }, { 74214, 10, -4 }, { 74705, 10, -4 }, { -90793, 10, -4 }, { -83711, 10, -4 }, { 62343, 10, -4 }, { -93419, 10, -4 }, { 3144, 10, -4 }, { -28981, 10, -4 }, { 8126, 10, -4 }, { -35903, 10, -4 }, { -18574, 10, -4 }, { -2458, 10, -3 }, { -35212, 10, -4 }, { -45919, 10, -4 }, { -35186, 10, -4 }, { 18898, 10, -4 }, { 38692, 10, -4 }, { -56641, 10, -4 }, { -51444, 10, -4 }, { 46466, 10, -4 }, { 63499, 10, -4 }, { -76521, 10, -4 }, { -6389, 10, -3 }, { 65083, 10, -4 }, { 81985, 10, -4 }, { 82872, 10, -4 }, { -98349, 10, -4 }, { -85754, 10, -4 }, { 54468, 10, -4 }, { 66439, 10, -4 }, { -10302, 10, -3 } }, y { { -37615, 10, -4 }, { 9118, 10, -4 }, { 14361, 10, -4 }, { -3038, 10, -4 }, { -19083, 10, -4 }, { 6644, 10, -4 }, { -20428, 10, -4 }, { -21571, 10, -4 }, { 1061, 10, -4 }, { 5121, 10, -4 }, { 1121, 10, -4 }, { 2189, 10, -4 }, { 2713, 10, -4 }, { 10225, 10, -4 }, { 9169, 10, -4 }, { -11944, 10, -4 }, { 11137, 10, -4 }, { -7872, 10, -4 }, { 3733, 10, -4 }, { -2002, 10, -4 }, { -12189, 10, -4 }, { 7997, 10, -4 }, { -15783, 10, -4 }, { -5437, 10, -4 }, { 17537, 10, -4 }, { 7636, 10, -4 }, { -6216, 10, -4 }, { 1619, 10, -4 }, { 26715, 10, -4 }, { 16814, 10, -4 }, { 26354, 10, -4 }, { 6, 10, -3 }, { 7897, 10, -4 }, { -33159, 10, -4 }, { 7117, 10, -4 }, { -8873, 10, -4 }, { 12542, 10, -4 }, { 20522, 10, -4 }, { -16345, 10, -4 }, { -18733, 10, -4 }, { -11828, 10, -4 }, { 21462, 10, -4 }, { 7466, 10, -4 }, { 11354, 10, -4 }, { 2442, 10, -4 }, { -3645, 10, -4 }, { -21117, 10, -4 }, { -15365, 10, -4 }, { 17934, 10, -4 }, { 405, 10, -4 }, { -11665, 10, -4 }, { 2316, 10, -4 }, { 34147, 10, -4 }, { 16555, 10, -4 }, { 33505, 10, -4 }, { -542, 10, -4 }, { 13396, 10, -4 }, { -40764, 10, -4 }, { -32568, 10, -4 }, { 12006, 10, -4 } }, z { { -17872, 10, -4 }, { 27335, 10, -4 }, { -16394, 10, -4 }, { -1118, 10, -4 }, { -1496, 10, -4 }, { 15898, 10, -4 }, { -7542, 10, -4 }, { 10188, 10, -4 }, { 295, 10, -3 }, { -3117, 10, -4 }, { 12618, 10, -4 }, { 23168, 10, -4 }, { 7745, 10, -4 }, { 2893, 10, -4 }, { -6125, 10, -4 }, { 29088, 10, -4 }, { 29359, 10, -4 }, { 1219, 10, -4 }, { 4015, 10, -4 }, { -4324, 10, -4 }, { -7367, 10, -4 }, { -4816, 10, -4 }, { 408, 10, -4 }, { -9251, 10, -4 }, { -1498, 10, -3 }, { 4898, 10, -4 }, { 736, 10, -4 }, { -20992, 10, -4 }, { -15432, 10, -4 }, { 4449, 10, -4 }, { -5717, 10, -4 }, { -1018, 10, -4 }, { -22747, 10, -4 }, { -39, 10, -2 }, { -1276, 10, -3 }, { 14263, 10, -4 }, { 4188, 10, -4 }, { 64, 10, -2 }, { 2727, 10, -3 }, { 24803, 10, -4 }, { 39957, 10, -4 }, { 25742, 10, -4 }, { 26818, 10, -4 }, { 40295, 10, -4 }, { -12929, 10, -4 }, { -14579, 10, -4 }, { -1094, 10, -4 }, { -1706, 10, -3 }, { -22596, 10, -4 }, { 13003, 10, -4 }, { 9938, 10, -4 }, { -28836, 10, -4 }, { -23343, 10, -4 }, { 12031, 10, -4 }, { -6061, 10, -4 }, { 6761, 10, -4 }, { -31887, 10, -4 }, { -4208, 10, -4 }, { 6239, 10, -4 }, { -14126, 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 "04341B0B00000001" }, { 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 { 897469, 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 { 6463, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 8214139677322942639", "10369192 42 16805593773487827255", "11181472 205 18413394224119630661", "11408170 132 18187929434974349644", "11456790 92 11530753812781447310", "11475781 23 17022901263647211322", "11672396 167 18058453106620928678", "12098696 120 16298375852517199461", "13947934 56 17916866811861613096", "14068700 675 16271926039206232009", "14118638 360 17988651791735767320", "1454969 45 15769781281723704621", "14849402 71 16515398595779656757", "15064986 266 18338246981243324785", "15183329 4 18412820279734934743", "15188451 53 17275099496716001786", "1577012 14 17775014465833656001", "19315958 150 18335422395763967470", "19841028 212 18343581828762905534", "3633792 109 18408040706129404610", "4093350 32 18040430009920859220", "4112364 45 11530482238158320026", "4516262 110 18269559494110054476", "474113 269 17561078052043389751", "49967989 163 17202772634662966431", "504579 68 17989211485560827988", "5219985 9 16917347044075469177", "5470011 282 18412826901709679975", "5758199 1 15502369016447158249", "9689198 14 17313098645322393301" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69089, 10, -2 }, { 2981, 10, -2 }, { 296, 10, -2 }, { 244, 10, -2 }, { 2592, 10, -2 }, { 29, 10, -1 }, { 75, 10, -2 }, { 881, 10, -2 }, { -1778, 10, -2 }, { -1092, 10, -2 }, { -32, 10, -2 }, { 289, 10, -2 }, { -112, 10, -2 }, { -266, 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 { 1437465, 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 { 3986, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 273, 142, 34, 223, 276, 179, 145, 123, 50, 211, 100, 233, 282, 54, 86, 84, 159, 182, 164, 284, 193, 228, 202, 178, 230, 87, 222, 244, 161, 235, 105, 238, 141, 133, 17, 119, 198, 25, 90, 249, 229, 150, 212, 190, 259, 7, 217, 274, 253, 280, 143, 191, 153, 203, 220, 267, 110, 199, 106, 247, 116, 266, 166, 98, 48, 66, 242, 248, 169, 83, 195, 27, 283, 10, 275, 49, 115, 47, 201, 232, 81, 97, 219, 224, 251, 180, 6, 35, 172, 239, 272, 112, 206, 237, 186, 261, 175, 287, 171, 256, 162, 94, 257, 226, 96, 62, 263, 121, 91, 148, 157, 13, 102, 135, 207, 264, 165, 144, 221, 241, 184, 76, 107, 227, 271, 173, 4, 225, 236, 120, 147, 72, 127, 192, 103, 79, 149, 111, 132, 126, 240, 258, 63, 39, 197, 260, 155, 246, 208, 16, 279, 140, 231, 23, 250, 277, 130, 152, 213, 290, 99, 53, 67, 215, 18, 154, 146, 204, 36, 163, 245, 122, 194, 243, 12, 216, 288, 74, 3, 82, 33, 278, 255, 24, 108, 2, 269, 291, 30, 70, 80, 104, 181, 89, 281, 189, 268, 73, 170, 85, 185, 71, 214, 209, 114, 174, 234, 188, 109, 160, 118, 252, 138, 8, 65, 11, 134, 92, 210, 21, 93, 136, 183, 187, 117, 285, 124, 196, 270, 59, 151, 158, 137, 55, 262, 286, 78, 37, 29, 200, 218, 43, 265, 129, 156, 31, 254, 56, 26, 113, 51, 28, 46, 14, 88, 289, 75, 45, 139, 32, 42, 177, 95, 22, 205, 19, 69, 128, 125, 64, 101, 57, 41, 168, 40, 9, 176, 61, 167, 5, 131, 44, 60, 58, 52, 20, 77, 68, 38, 15 } } } } }, 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 -0.19", "10 -0.65", "11 0.44", "12 0.23", "13 0.36", "14 0.28", "15 0.58", "18 0.66", "19 0.57", "2 -0.45", "20 0.27", "21 0.42", "22 -0.14", "23 0.66", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.47", "35 -0.15", "4 -0.43", "45 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.57", "60 0.15", "7 -0.43", "8 -0.57", "9 -0.59" } }, { 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 { 118, 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 { "12", "1 1 hydrophobe", "1 10 donor", "1 20 anion", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "3 12 16 17 hydrophobe", "4 9 11 14 15 rings", "6 22 25 26 29 30 31 rings", "6 24 27 28 32 33 35 rings", "7 2 9 11 12 13 14 15 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }