PC-Compounds ::= { { id { id cid 59875031 }, 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, 61 }, element { p, p, f, f, f, f, o, o, 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, 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, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 15, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 35, 36 }, aid2 { 9, 10, 13, 34, 11, 12, 14, 37, 34, 34, 37, 37, 21, 25, 58, 59, 60, 61, 19, 21, 44, 25, 56, 57, 18, 21, 24, 38, 22, 39, 40, 20, 25, 41, 23, 42, 43, 26, 27, 29, 30, 45, 46, 47, 32, 48, 33, 49, 32, 33, 34, 35, 50, 36, 51, 35, 36, 37, 52, 53, 54, 55 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, double, 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, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 18, top 21, bottom 24, below 38, parity any, type tetrahedral }, tetrahedral { center 19, above 15, top 20, bottom 25, below 41, 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, 61 }, conformers { { x { { 45553, 10, -4 }, { 25095, 10, -4 }, { 3407, 10, -3 }, { 39774, 10, -4 }, { 24829, 10, -4 }, { 26061, 10, -4 }, { -35306, 10, -4 }, { -64311, 10, -4 }, { 59269, 10, -4 }, { 47688, 10, -4 }, { 21216, 10, -4 }, { 41161, 10, -4 }, { 42175, 10, -4 }, { 20252, 10, -4 }, { -37398, 10, -4 }, { -61903, 10, -4 }, { -29935, 10, -4 }, { -20124, 10, -4 }, { -41964, 10, -4 }, { -38183, 10, -4 }, { -34409, 10, -4 }, { -6182, 10, -4 }, { -23278, 10, -4 }, { -42086, 10, -4 }, { -57084, 10, -4 }, { 3275, 10, -4 }, { -2753, 10, -4 }, { 1959, 10, -3 }, { -17095, 10, -4 }, { -15686, 10, -4 }, { 4271, 10, -4 }, { 1616, 10, -3 }, { 10132, 10, -4 }, { 33356, 10, -4 }, { -3321, 10, -4 }, { -1912, 10, -4 }, { 19001, 10, -4 }, { -24784, 10, -4 }, { -19409, 10, -4 }, { -23867, 10, -4 }, { -37484, 10, -4 }, { -43057, 10, -4 }, { -42102, 10, -4 }, { -37328, 10, -4 }, { -47643, 10, -4 }, { -48972, 10, -4 }, { -39021, 10, -4 }, { 719, 10, -4 }, { -9938, 10, -4 }, { -22884, 10, -4 }, { -20391, 10, -4 }, { 23434, 10, -4 }, { 1269, 10, -3 }, { 1372, 10, -4 }, { 3881, 10, -4 }, { -55829, 10, -4 }, { -71842, 10, -4 }, { 6747, 10, -3 }, { 53805, 10, -4 }, { 23247, 10, -4 }, { 4678, 10, -3 } }, y { { 27921, 10, -4 }, { -43757, 10, -4 }, { 716, 10, -3 }, { 11094, 10, -4 }, { -20225, 10, -4 }, { -25518, 10, -4 }, { 21894, 10, -4 }, { -1838, 10, -4 }, { 19355, 10, -4 }, { 37866, 10, -4 }, { -53088, 10, -4 }, { -42386, 10, -4 }, { 34754, 10, -4 }, { -48801, 10, -4 }, { 3587, 10, -4 }, { -6453, 10, -4 }, { 24656, 10, -4 }, { 35736, 10, -4 }, { -5711, 10, -4 }, { -20186, 10, -4 }, { 16819, 10, -4 }, { 30716, 10, -4 }, { -22172, 10, -4 }, { 3032, 10, -3 }, { -4257, 10, -4 }, { 30213, 10, -4 }, { 26569, 10, -4 }, { 2142, 10, -3 }, { -20544, 10, -4 }, { -25629, 10, -4 }, { -25831, 10, -4 }, { 25566, 10, -4 }, { 21921, 10, -4 }, { 16421, 10, -4 }, { -22373, 10, -4 }, { -2746, 10, -3 }, { -27756, 10, -4 }, { 17773, 10, -4 }, { 43219, 10, -4 }, { 41312, 10, -4 }, { -281, 10, -3 }, { -23336, 10, -4 }, { -26968, 10, -4 }, { 534, 10, -4 }, { 37291, 10, -4 }, { 22317, 10, -4 }, { 35635, 10, -4 }, { 33391, 10, -4 }, { 27, 10, -1 }, { -17903, 10, -4 }, { -26906, 10, -4 }, { 25238, 10, -4 }, { 18759, 10, -4 }, { -21099, 10, -4 }, { -30164, 10, -4 }, { -8665, 10, -4 }, { -5927, 10, -4 }, { 23632, 10, -4 }, { 45474, 10, -4 }, { -62676, 10, -4 }, { -50049, 10, -4 } }, z { { 8111, 10, -4 }, { -6209, 10, -4 }, { 12318, 10, -4 }, { -8316, 10, -4 }, { -11385, 10, -4 }, { 9691, 10, -4 }, { 10715, 10, -4 }, { -2034, 10, -4 }, { 8373, 10, -4 }, { -4461, 10, -4 }, { 6416, 10, -4 }, { -4948, 10, -4 }, { 21032, 10, -4 }, { -19481, 10, -4 }, { -3364, 10, -4 }, { 20338, 10, -4 }, { -12794, 10, -4 }, { -8497, 10, -4 }, { 6695, 10, -4 }, { 3354, 10, -4 }, { -445, 10, -4 }, { -5657, 10, -4 }, { 2039, 10, -4 }, { -20172, 10, -4 }, { 7603, 10, -4 }, { -15898, 10, -4 }, { 7212, 10, -4 }, { -401, 10, -4 }, { -10358, 10, -4 }, { 13218, 10, -4 }, { -397, 10, -4 }, { -13271, 10, -4 }, { 9841, 10, -4 }, { 2404, 10, -4 }, { -11577, 10, -4 }, { 12001, 10, -4 }, { -1695, 10, -4 }, { -19631, 10, -4 }, { -16512, 10, -4 }, { 188, 10, -4 }, { 16285, 10, -4 }, { -5978, 10, -4 }, { 11049, 10, -4 }, { -13054, 10, -4 }, { -13805, 10, -4 }, { -23084, 10, -4 }, { -29238, 10, -4 }, { -25972, 10, -4 }, { 15341, 10, -4 }, { -19166, 10, -4 }, { 22931, 10, -4 }, { -21338, 10, -4 }, { 19918, 10, -4 }, { -21295, 10, -4 }, { 20788, 10, -4 }, { 28163, 10, -4 }, { 22304, 10, -4 }, { 11638, 10, -4 }, { -3507, 10, -4 }, { 603, 10, -3 }, { -738, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03919ED700000001" }, { 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 { 91523, 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 { 76199, 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 { "10032420 55 16959006186030302021", "10939801 23 17972881646656545264", "1100329 8 17834401116238015629", "11513181 2 18272079449183382095", "12156800 1 11317386765404117813", "12422481 6 18191840419593755664", "12522641 33 18116412784327355149", "13122387 1 18337108947816591301", "13402501 40 18338801225039814337", "14114211 80 18125178266014116017", "14647877 51 18266456512543487870", "15264996 44 18272095950716849638", "15274700 242 17680681999500971712", "15297060 5 18127139782084612072", "15320294 125 17897141719720774576", "15444296 8 15792555474696408175", "15968369 26 18192413192116595324", "16110190 28 17974571600233538697", "16112460 7 18125735714252575729", "20764821 26 18190459359901146557", "21344244 246 18339350977487358255", "22113638 7 17688867961598864031", "229767 44 18121774191290073632", "238918 7 18341046419457256700", "4403749 210 18193533775060400584", "5171179 24 18267023856190541287", "5265222 85 18192720166061486764", "5385378 56 18341907311218350251", "9961470 85 18194398892968754801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68313, 10, -2 }, { 1111, 10, -2 }, { 774, 10, -2 }, { 162, 10, -2 }, { 495, 10, -2 }, { 607, 10, -2 }, { -4, 10, -2 }, { -474, 10, -2 }, { 34, 10, -1 }, { -782, 10, -2 }, { -185, 10, -2 }, { 27, 10, -2 }, { -35, 10, -2 }, { 321, 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 { 1412526, 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 { 396, 10, 0 } } } } }, 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, 86, 143, 13, 60, 9, 196, 299, 164, 12, 286, 151, 83, 183, 85, 192, 107, 160, 184, 131, 252, 128, 15, 2, 139, 260, 294, 275, 36, 212, 248, 255, 269, 259, 245, 188, 172, 222, 7, 121, 208, 20, 34, 73, 182, 65, 177, 234, 28, 297, 278, 282, 153, 203, 215, 11, 291, 292, 217, 25, 71, 80, 89, 246, 244, 190, 96, 3, 92, 6, 263, 10, 220, 171, 27, 132, 101, 124, 49, 270, 170, 122, 161, 202, 198, 19, 98, 39, 44, 173, 180, 241, 5, 229, 90, 46, 146, 271, 22, 47, 64, 155, 136, 81, 156, 273, 82, 91, 189, 17, 43, 105, 126, 37, 95, 119, 78, 30, 287, 129, 149, 110, 127, 175, 167, 253, 29, 111, 254, 277, 26, 51, 266, 232, 265, 150, 4, 74, 284, 235, 144, 135, 102, 88, 169, 257, 216, 200, 301, 181, 54, 258, 251, 116, 236, 250, 210, 148, 194, 97, 199, 289, 67, 159, 18, 140, 23, 8, 162, 165, 176, 106, 219, 142, 238, 295, 55, 45, 243, 61, 185, 197, 218, 205, 137, 123, 268, 118, 267, 240, 69, 193, 209, 227, 283, 233, 58, 115, 93, 57, 224, 296, 276, 42, 114, 38, 133, 109, 104, 211, 228, 76, 293, 68, 147, 48, 264, 230, 103, 31, 256, 32, 163, 154, 16, 35, 225, 72, 272, 53, 221, 239, 237, 33, 79, 56, 145, 14, 117, 75, 223, 24, 66, 281, 280, 204, 158, 174, 206, 279, 21, 99, 285, 41, 63, 52, 134, 262, 201, 290, 94, 242, 84, 152, 108, 87, 100, 274, 249, 191, 288, 59, 62, 120, 168, 113, 300, 195, 50, 186, 298, 157, 247, 112, 138, 166, 130, 231, 77, 207, 40, 125, 187, 179, 214, 213, 70, 141, 226, 178, 261 } } } } }, 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 { "51", "1 1.24", "10 -0.77", "11 -0.77", "12 -0.77", "13 -0.7", "14 -0.7", "15 -0.73", "16 -0.8", "17 0.06", "18 0.14", "19 0.36", "2 1.24", "20 0.14", "21 0.57", "22 -0.14", "23 -0.14", "25 0.57", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 0.82", "35 -0.15", "36 -0.15", "37 0.82", "4 -0.34", "44 0.37", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.37", "57 0.37", "58 0.5", "59 0.5", "6 -0.34", "60 0.5", "61 0.5", "7 -0.57", "8 -0.57", "9 -0.77" } }, { 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 { 12, 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 { "15", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 donor", "1 16 donor", "1 24 hydrophobe", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 9 10 13 anion", "4 2 11 12 14 anion", "6 22 26 27 28 32 33 rings", "6 23 29 30 31 35 36 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }