PC-Compounds ::= { { id { id cid 54035936 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 2, 12, 55, 24, 56, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 13, 33, 34, 35, 36, 12, 17, 37, 38, 20, 39, 14, 40, 18, 41, 42, 16, 19, 43, 44, 21, 45, 46, 18, 47, 48, 24, 49, 50, 22, 51, 23, 52, 23, 53, 54 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 11, bottom 20, below 39, parity any, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 13, rtop 14, rbottom 40, parity any, type planar }, planar { left 17, ltop 11, lbottom 47, right 18, rtop 14, rbottom 48, parity any, type planar }, planar { left 20, ltop 12, lbottom 51, right 22, rtop 23, rbottom 53, parity any, type planar }, planar { left 21, ltop 16, lbottom 52, right 23, rtop 22, rbottom 54, parity any, type planar } }, 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 }, conformers { { x { { 49317, 10, -4 }, { 59393, 10, -4 }, { -64981, 10, -4 }, { -51996, 10, -4 }, { -9425, 10, -4 }, { -24275, 10, -4 }, { -5208, 10, -4 }, { -28982, 10, -4 }, { 9281, 10, -4 }, { -43663, 10, -4 }, { 47782, 10, -4 }, { 40853, 10, -4 }, { 18433, 10, -4 }, { 3314, 10, -3 }, { -31146, 10, -4 }, { -20964, 10, -4 }, { 42932, 10, -4 }, { 37971, 10, -4 }, { -44117, 10, -4 }, { 27821, 10, -4 }, { -8098, 10, -4 }, { 16072, 10, -4 }, { 3702, 10, -4 }, { -53843, 10, -4 }, { -342, 10, -3 }, { -7489, 10, -4 }, { -26214, 10, -4 }, { -3025, 10, -3 }, { -11209, 10, -4 }, { -7247, 10, -4 }, { -22939, 10, -4 }, { -27265, 10, -4 }, { 12104, 10, -4 }, { -50043, 10, -4 }, { -45668, 10, -4 }, { -46474, 10, -4 }, { 46786, 10, -4 }, { 58586, 10, -4 }, { 39176, 10, -4 }, { 15134, 10, -4 }, { 3865, 10, -3 }, { 35674, 10, -4 }, { -33368, 10, -4 }, { -26749, 10, -4 }, { -19196, 10, -4 }, { -25024, 10, -4 }, { 43756, 10, -4 }, { 37107, 10, -4 }, { -48932, 10, -4 }, { -41916, 10, -4 }, { 28236, 10, -4 }, { -8664, 10, -4 }, { 15636, 10, -4 }, { 4179, 10, -4 }, { 66753, 10, -4 }, { -71392, 10, -4 } }, y { { -24924, 10, -4 }, { -20486, 10, -4 }, { -14352, 10, -4 }, { 1988, 10, -4 }, { 21347, 10, -4 }, { 23989, 10, -4 }, { 26637, 10, -4 }, { 19035, 10, -4 }, { 23753, 10, -4 }, { 21891, 10, -4 }, { -3888, 10, -4 }, { -13578, 10, -4 }, { 33347, 10, -4 }, { 31655, 10, -4 }, { -15866, 10, -4 }, { -27074, 10, -4 }, { 1025, 10, -3 }, { 1752, 10, -3 }, { -209, 10, -2 }, { -18674, 10, -4 }, { -21657, 10, -4 }, { -17574, 10, -4 }, { -227, 10, -2 }, { -9737, 10, -4 }, { 26141, 10, -4 }, { 10569, 10, -4 }, { 3476, 10, -3 }, { 19137, 10, -4 }, { 2183, 10, -3 }, { 37397, 10, -4 }, { 23751, 10, -4 }, { 823, 10, -3 }, { 13272, 10, -4 }, { 17009, 10, -4 }, { 32648, 10, -4 }, { 18151, 10, -4 }, { -743, 10, -3 }, { -3734, 10, -4 }, { -88, 10, -2 }, { 43718, 10, -4 }, { 36639, 10, -4 }, { 37091, 10, -4 }, { -10929, 10, -4 }, { -8164, 10, -4 }, { -32377, 10, -4 }, { -34407, 10, -4 }, { 14756, 10, -4 }, { 13054, 10, -4 }, { -28081, 10, -4 }, { -2587, 10, -3 }, { -23675, 10, -4 }, { -16784, 10, -4 }, { -12648, 10, -4 }, { -27626, 10, -4 }, { -20371, 10, -4 }, { -716, 10, -3 } }, z { { 603, 10, -3 }, { 15483, 10, -4 }, { -17124, 10, -4 }, { -7988, 10, -4 }, { 8414, 10, -4 }, { 11035, 10, -4 }, { -5315, 10, -4 }, { 24726, 10, -4 }, { -8048, 10, -4 }, { 27485, 10, -4 }, { -5573, 10, -4 }, { 4093, 10, -4 }, { -10135, 10, -4 }, { -12799, 10, -4 }, { -1951, 10, -4 }, { 282, 10, -4 }, { -4164, 10, -4 }, { -14287, 10, -4 }, { -82, 10, -2 }, { -1395, 10, -4 }, { 583, 10, -3 }, { 4981, 10, -4 }, { -456, 10, -4 }, { -10923, 10, -4 }, { 16247, 10, -4 }, { 9037, 10, -4 }, { 10275, 10, -4 }, { 3219, 10, -4 }, { -13135, 10, -4 }, { -5908, 10, -4 }, { 32566, 10, -4 }, { 25463, 10, -4 }, { -8338, 10, -4 }, { 20051, 10, -4 }, { 27202, 10, -4 }, { 37378, 10, -4 }, { -15919, 10, -4 }, { -3675, 10, -4 }, { 13845, 10, -4 }, { -9746, 10, -4 }, { -4722, 10, -4 }, { -21982, 10, -4 }, { 7602, 10, -4 }, { -8431, 10, -4 }, { -9155, 10, -4 }, { 7348, 10, -4 }, { 5699, 10, -4 }, { -24163, 10, -4 }, { -1472, 10, -4 }, { -17715, 10, -4 }, { -11055, 10, -4 }, { 15541, 10, -4 }, { 14659, 10, -4 }, { -10136, 10, -4 }, { 9131, 10, -4 }, { -18968, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033885E000000001" }, { 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 { 68339, 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 { 30503, 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 { "11513181 2 17916044389801155494", "12788726 201 17988935504453541097", "13165054 235 18271238336316334501", "14117953 113 17976541606878527716", "14464042 87 18343303690858862383", "17093844 170 18049156963209012796", "3014063 31 18335982064351649812", "469060 322 18191298286814093587", "7064713 232 18128545864246195688" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47043, 10, -2 }, { 1321, 10, -2 }, { 493, 10, -2 }, { 186, 10, -2 }, { 437, 10, -2 }, { 163, 10, -2 }, { -98, 10, -2 }, { -55, 10, -1 }, { 193, 10, -2 }, { -121, 10, -2 }, { -25, 10, -2 }, { 216, 10, -2 }, { 123, 10, -2 }, { -564, 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 { 887908, 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 { 2895, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 242, 182, 37, 40, 63, 8, 291, 183, 311, 191, 196, 193, 294, 303, 46, 192, 162, 265, 138, 258, 120, 221, 212, 289, 106, 186, 81, 222, 119, 168, 36, 244, 125, 205, 35, 49, 220, 53, 30, 245, 249, 20, 314, 108, 322, 197, 4, 26, 114, 209, 213, 52, 304, 75, 56, 50, 189, 62, 246, 34, 113, 129, 319, 97, 19, 2, 288, 180, 163, 115, 203, 287, 273, 256, 248, 247, 188, 143, 80, 18, 254, 133, 223, 145, 271, 172, 211, 184, 10, 141, 33, 226, 65, 206, 140, 154, 317, 11, 157, 69, 286, 25, 199, 156, 318, 15, 266, 170, 255, 60, 101, 231, 228, 23, 270, 139, 64, 59, 190, 307, 117, 167, 137, 91, 17, 126, 105, 217, 83, 136, 55, 76, 198, 22, 159, 123, 147, 112, 208, 263, 237, 315, 72, 251, 131, 282, 309, 277, 6, 305, 284, 201, 99, 12, 67, 54, 110, 95, 109, 181, 268, 194, 275, 48, 102, 210, 224, 235, 164, 238, 323, 73, 127, 290, 243, 173, 204, 310, 176, 233, 150, 276, 153, 9, 134, 174, 82, 124, 122, 299, 229, 262, 230, 236, 253, 279, 42, 158, 202, 161, 94, 111, 21, 38, 144, 185, 280, 267, 79, 70, 142, 66, 240, 259, 281, 264, 104, 92, 207, 47, 85, 29, 16, 132, 216, 274, 130, 313, 160, 84, 148, 241, 98, 200, 45, 177, 5, 169, 302, 116, 58, 32, 103, 57, 257, 261, 293, 227, 86, 285, 171, 87, 252, 90, 295, 13, 151, 155, 118, 74, 27, 3, 316, 89, 61, 225, 41, 107, 187, 43, 232, 175, 321, 219, 178, 297, 179, 312, 166, 250, 214, 77, 296, 218, 234, 14, 28, 239, 78, 269, 44, 121, 195, 149, 128, 51, 320, 146, 306, 39, 308, 283, 100, 165, 272, 88, 93, 260, 215, 135, 300, 71, 298, 31, 152, 96, 7, 68, 278, 292, 24, 301 } } } } }, 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 { "29", "1 -0.28", "11 0.14", "12 0.42", "13 -0.29", "14 0.28", "16 0.14", "17 -0.29", "18 -0.29", "19 0.06", "2 -0.4", "20 -0.29", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.66", "3 -0.65", "33 0.15", "4 -0.57", "40 0.15", "47 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.5", "7 0.14", "9 -0.29" } }, { 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 { 15, 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 { "6", "1 10 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 15 16 19 21 hydrophobe", "5 5 6 7 8 9 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }