PC-Compounds ::= { { id { id cid 21158605 }, 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 }, 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 }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 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, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 2, 14, 55, 24, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 18, 33, 36, 37, 38, 12, 15, 34, 35, 17, 39, 40, 14, 16, 41, 42, 20, 43, 16, 44, 45, 24, 46, 47, 19, 48, 21, 49, 50, 22, 51, 23, 52, 23, 53, 54 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 20, bottom 13, below 43, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 18, rtop 19, rbottom 48, parity same, type planar }, planar { left 15, ltop 11, lbottom 44, right 16, rtop 13, rbottom 45, parity same, type planar }, planar { left 20, ltop 14, lbottom 51, right 22, rtop 53, rbottom 23, parity opposite, type planar }, planar { left 21, ltop 19, lbottom 52, right 23, rtop 22, rbottom 54, parity same, 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 }, conformers { { x { { -36379, 10, -4 }, { -48119, 10, -4 }, { 3939, 10, -4 }, { -6008, 10, -4 }, { 34203, 10, -4 }, { 25288, 10, -4 }, { 34599, 10, -4 }, { 24732, 10, -4 }, { 43133, 10, -4 }, { 15701, 10, -4 }, { -29317, 10, -4 }, { -21526, 10, -4 }, { -31911, 10, -4 }, { -26562, 10, -4 }, { -20415, 10, -4 }, { -2158, 10, -3 }, { -12559, 10, -4 }, { 38494, 10, -4 }, { 2422, 10, -3 }, { -14059, 10, -4 }, { 21201, 10, -4 }, { -2414, 10, -4 }, { 9465, 10, -4 }, { -4125, 10, -4 }, { 44395, 10, -4 }, { 30615, 10, -4 }, { 15121, 10, -4 }, { 28929, 10, -4 }, { 24422, 10, -4 }, { 38768, 10, -4 }, { 34854, 10, -4 }, { 21201, 10, -4 }, { 53685, 10, -4 }, { -36785, 10, -4 }, { -34926, 10, -4 }, { 19075, 10, -4 }, { 5384, 10, -4 }, { 15766, 10, -4 }, { -28688, 10, -4 }, { -15361, 10, -4 }, { -34796, 10, -4 }, { -41284, 10, -4 }, { -24703, 10, -4 }, { -127, 10, -2 }, { -14689, 10, -4 }, { -5555, 10, -4 }, { -1881, 10, -3 }, { 45442, 10, -4 }, { 17459, 10, -4 }, { 22124, 10, -4 }, { -14782, 10, -4 }, { 29358, 10, -4 }, { -2001, 10, -4 }, { 8764, 10, -4 }, { -46691, 10, -4 } }, y { { -25199, 10, -4 }, { -17119, 10, -4 }, { 1719, 10, -3 }, { 37369, 10, -4 }, { 252, 10, -3 }, { 11643, 10, -4 }, { 6615, 10, -4 }, { 7555, 10, -4 }, { -2469, 10, -4 }, { 16439, 10, -4 }, { 20486, 10, -4 }, { 27555, 10, -4 }, { -8844, 10, -4 }, { -1596, 10, -3 }, { 13168, 10, -4 }, { 75, 10, -4 }, { 1843, 10, -3 }, { -13481, 10, -4 }, { -18073, 10, -4 }, { -23736, 10, -4 }, { -27808, 10, -4 }, { -219, 10, -2 }, { -29504, 10, -4 }, { 25049, 10, -4 }, { 2662, 10, -4 }, { -7785, 10, -4 }, { 11562, 10, -4 }, { 21963, 10, -4 }, { 747, 10, -3 }, { 16741, 10, -4 }, { 7783, 10, -4 }, { -2799, 10, -4 }, { -27, 10, -4 }, { 14107, 10, -4 }, { 28037, 10, -4 }, { 26846, 10, -4 }, { 16059, 10, -4 }, { 13138, 10, -4 }, { 32632, 10, -4 }, { 3548, 10, -3 }, { -16377, 10, -4 }, { -3531, 10, -4 }, { -8705, 10, -4 }, { 18903, 10, -4 }, { -441, 10, -3 }, { 13076, 10, -4 }, { 10918, 10, -4 }, { -19639, 10, -4 }, { -9499, 10, -4 }, { -23231, 10, -4 }, { -31258, 10, -4 }, { -34386, 10, -4 }, { -14436, 10, -4 }, { -37056, 10, -4 }, { -1653, 10, -3 } }, z { { 4339, 10, -4 }, { 7103, 10, -4 }, { 2941, 10, -3 }, { 25568, 10, -4 }, { -11181, 10, -4 }, { -19687, 10, -4 }, { 3595, 10, -4 }, { -34424, 10, -4 }, { 11961, 10, -4 }, { -42832, 10, -4 }, { -6828, 10, -4 }, { 4344, 10, -4 }, { -12849, 10, -4 }, { -325, 10, -4 }, { -16447, 10, -4 }, { -19128, 10, -4 }, { 12701, 10, -4 }, { 18066, 10, -4 }, { 17285, 10, -4 }, { -3392, 10, -4 }, { 6179, 10, -4 }, { 3015, 10, -4 }, { -119, 10, -4 }, { 23646, 10, -4 }, { -15253, 10, -4 }, { -12134, 10, -4 }, { -15562, 10, -4 }, { -18938, 10, -4 }, { 7525, 10, -4 }, { 4377, 10, -4 }, { -38633, 10, -4 }, { -35189, 10, -4 }, { 12842, 10, -4 }, { -2048, 10, -4 }, { -12471, 10, -4 }, { -42521, 10, -4 }, { -39211, 10, -4 }, { -53266, 10, -4 }, { 10928, 10, -4 }, { -103, 10, -4 }, { -20325, 10, -4 }, { -10958, 10, -4 }, { 7666, 10, -4 }, { -2151, 10, -3 }, { -26239, 10, -4 }, { 6178, 10, -4 }, { 17668, 10, -4 }, { 23719, 10, -4 }, { 17233, 10, -4 }, { 26757, 10, -4 }, { -11228, 10, -4 }, { 3208, 10, -4 }, { 10872, 10, -4 }, { -7904, 10, -4 }, { 16704, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0142DACD00000002" }, { 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 { 182734, 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 { 30502, 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 { "10708813 3 18186793665490752902", "12104220 1 17910362059045027938", "12788726 201 18126871466724249700", "13615921 28 17339524169812866076", "22749437 52 18264755580782166082", "35225 105 17619403917927970181" } }, { 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 }, { 729, 10, -2 }, { 423, 10, -2 }, { 365, 10, -2 }, { 82, 10, -2 }, { 92, 10, -2 }, { -46, 10, -2 }, { 236, 10, -2 }, { -1, 10, -2 }, { -95, 10, -2 }, { 44, 10, -2 }, { 117, 10, -2 }, { -467, 10, -2 }, { -291, 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 { 89187, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2879, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 248, 168, 150, 280, 60, 1, 99, 296, 157, 163, 119, 278, 12, 281, 233, 289, 32, 199, 309, 270, 202, 223, 136, 269, 300, 65, 192, 74, 155, 311, 112, 238, 58, 294, 276, 16, 37, 262, 205, 266, 174, 88, 274, 137, 121, 242, 106, 176, 303, 225, 207, 320, 256, 265, 75, 279, 92, 130, 104, 255, 260, 146, 259, 139, 318, 128, 71, 293, 86, 105, 62, 195, 244, 38, 125, 275, 127, 89, 143, 252, 28, 123, 118, 110, 253, 301, 57, 96, 194, 190, 317, 321, 177, 13, 69, 286, 124, 113, 263, 283, 288, 14, 164, 36, 188, 324, 306, 212, 83, 171, 166, 25, 19, 64, 82, 206, 228, 203, 40, 144, 237, 234, 319, 245, 91, 178, 46, 264, 23, 78, 200, 55, 241, 120, 108, 167, 310, 209, 41, 299, 196, 204, 230, 138, 295, 308, 226, 87, 21, 154, 173, 47, 313, 18, 249, 277, 80, 290, 15, 10, 5, 254, 159, 26, 53, 76, 198, 129, 49, 61, 93, 31, 239, 141, 208, 304, 214, 9, 291, 185, 285, 267, 115, 126, 217, 221, 33, 180, 20, 142, 109, 72, 145, 240, 97, 107, 98, 84, 258, 271, 229, 246, 302, 11, 316, 51, 17, 156, 114, 27, 219, 67, 24, 287, 292, 272, 54, 70, 79, 122, 298, 43, 101, 222, 147, 100, 133, 179, 284, 29, 8, 236, 183, 42, 66, 30, 44, 220, 3, 39, 297, 85, 182, 175, 90, 170, 273, 140, 161, 77, 131, 116, 134, 56, 111, 197, 7, 94, 211, 158, 189, 186, 235, 153, 172, 45, 132, 315, 165, 73, 243, 102, 52, 261, 35, 151, 312, 103, 63, 162, 135, 50, 187, 149, 160, 22, 305, 68, 152, 48, 148, 257, 213, 218, 169, 216, 224, 215, 191, 4, 227, 117, 247, 250, 95, 307, 232, 322, 6, 314, 268, 181, 34, 282, 251, 184, 193, 210, 323, 81, 201, 59, 231, 325 } } } } }, 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 { "28", "1 -0.28", "11 0.14", "13 0.14", "14 0.42", "15 -0.29", "16 -0.29", "17 -0.11", "18 -0.29", "19 0.28", "2 -0.4", "20 -0.29", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.91", "3 -0.9", "33 0.15", "4 -0.9", "44 0.15", "45 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "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 11 12 15 17 hydrophobe", "5 5 6 7 8 9 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }