PC-Compounds ::= { { id { id cid 2020 }, 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, 62 }, element { o, o, o, o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 27 }, aid2 { 15, 53, 14, 18, 26, 8, 62, 9, 11, 14, 13, 18, 39, 26, 61, 10, 15, 28, 12, 29, 30, 12, 31, 32, 33, 34, 14, 16, 35, 36, 37, 20, 21, 38, 18, 19, 23, 40, 22, 41, 42, 43, 44, 45, 46, 47, 48, 24, 49, 50, 26, 51, 52, 25, 54, 55, 27, 56, 57, 58, 59, 60 }, order { single, single, double, 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, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 15, below 28, parity any, type tetrahedral }, tetrahedral { center 13, above 7, top 14, bottom 16, below 35, parity any, type tetrahedral }, tetrahedral { center 17, above 18, top 19, bottom 23, below 40, 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, 62 }, conformers { { x { { 31461, 10, -4 }, { 19509, 10, -4 }, { -7381, 10, -4 }, { -51891, 10, -4 }, { -67127, 10, -4 }, { 2887, 10, -3 }, { -3042, 10, -4 }, { -53725, 10, -4 }, { 40288, 10, -4 }, { 49779, 10, -4 }, { 29326, 10, -4 }, { 40348, 10, -4 }, { 9072, 10, -4 }, { 19574, 10, -4 }, { 36027, 10, -4 }, { 8584, 10, -4 }, { -229, 10, -2 }, { -10378, 10, -4 }, { -19031, 10, -4 }, { -2299, 10, -4 }, { 22098, 10, -4 }, { -10951, 10, -4 }, { -32528, 10, -4 }, { -8177, 10, -4 }, { -33, 10, -3 }, { -4701, 10, -3 }, { 1833, 10, -4 }, { 44861, 10, -4 }, { 56002, 10, -4 }, { 56456, 10, -4 }, { 19737, 10, -4 }, { 31821, 10, -4 }, { 3625, 10, -3 }, { 45213, 10, -4 }, { 10546, 10, -4 }, { 28036, 10, -4 }, { 44532, 10, -4 }, { 6251, 10, -4 }, { -6098, 10, -4 }, { -27864, 10, -4 }, { -28256, 10, -4 }, { -13454, 10, -4 }, { -593, 10, -4 }, { -12216, 10, -4 }, { -2492, 10, -4 }, { 25111, 10, -4 }, { 29994, 10, -4 }, { 21586, 10, -4 }, { -1431, 10, -4 }, { -16493, 10, -4 }, { -29618, 10, -4 }, { -3199, 10, -3 }, { 28747, 10, -4 }, { -17711, 10, -4 }, { -2605, 10, -4 }, { 9423, 10, -4 }, { -5646, 10, -4 }, { -7734, 10, -4 }, { 7493, 10, -4 }, { 7435, 10, -4 }, { -50327, 10, -4 }, { -66172, 10, -4 } }, y { { -17583, 10, -4 }, { 765, 10, -3 }, { 9221, 10, -4 }, { -3757, 10, -4 }, { 5714, 10, -4 }, { 552, 10, -3 }, { 11882, 10, -4 }, { 9547, 10, -4 }, { -2696, 10, -4 }, { -1935, 10, -4 }, { 8499, 10, -4 }, { -428, 10, -4 }, { 1955, 10, -3 }, { 10393, 10, -4 }, { -17036, 10, -4 }, { 33108, 10, -4 }, { -481, 10, -4 }, { 7282, 10, -4 }, { -13404, 10, -4 }, { 42157, 10, -4 }, { 40293, 10, -4 }, { -23495, 10, -4 }, { 8625, 10, -4 }, { -36218, 10, -4 }, { -46774, 10, -4 }, { 4062, 10, -4 }, { -59697, 10, -4 }, { 1825, 10, -4 }, { 7068, 10, -4 }, { -10547, 10, -4 }, { 637, 10, -3 }, { 19094, 10, -4 }, { -10216, 10, -4 }, { 3845, 10, -4 }, { 21585, 10, -4 }, { -20507, 10, -4 }, { -23882, 10, -4 }, { 31547, 10, -4 }, { 976, 10, -3 }, { -347, 10, -3 }, { -18339, 10, -4 }, { -10983, 10, -4 }, { 44016, 10, -4 }, { 37662, 10, -4 }, { 51835, 10, -4 }, { 41878, 10, -4 }, { 34593, 10, -4 }, { 50085, 10, -4 }, { -19041, 10, -4 }, { -2605, 10, -3 }, { 9227, 10, -4 }, { 18895, 10, -4 }, { -26758, 10, -4 }, { -4056, 10, -3 }, { -33618, 10, -4 }, { -42654, 10, -4 }, { -49093, 10, -4 }, { -64301, 10, -4 }, { -66844, 10, -4 }, { -57836, 10, -4 }, { 16804, 10, -4 }, { -1532, 10, -4 } }, z { { 18554, 10, -4 }, { 19068, 10, -4 }, { -19655, 10, -4 }, { 11723, 10, -4 }, { -8477, 10, -4 }, { -1988, 10, -4 }, { 2946, 10, -4 }, { -7057, 10, -4 }, { 2086, 10, -4 }, { -99, 10, -2 }, { -16281, 10, -4 }, { -21777, 10, -4 }, { 1289, 10, -4 }, { 7056, 10, -4 }, { 5169, 10, -4 }, { 8504, 10, -4 }, { -3696, 10, -4 }, { -789, 10, -3 }, { 3819, 10, -4 }, { 2621, 10, -4 }, { 7668, 10, -4 }, { -4441, 10, -4 }, { 409, 10, -3 }, { 3628, 10, -4 }, { -4192, 10, -4 }, { 3606, 10, -4 }, { 3528, 10, -4 }, { 10971, 10, -4 }, { -9094, 10, -4 }, { -10836, 10, -4 }, { -21068, 10, -4 }, { -17498, 10, -4 }, { -24541, 10, -4 }, { -30588, 10, -4 }, { -9315, 10, -4 }, { -1467, 10, -4 }, { 4377, 10, -4 }, { 19121, 10, -4 }, { 12397, 10, -4 }, { -13034, 10, -4 }, { 7135, 10, -4 }, { 12948, 10, -4 }, { -8038, 10, -4 }, { 3744, 10, -4 }, { 7749, 10, -4 }, { -2743, 10, -4 }, { 12666, 10, -4 }, { 12552, 10, -4 }, { -7556, 10, -4 }, { -13549, 10, -4 }, { 14651, 10, -4 }, { 243, 10, -4 }, { 2029, 10, -3 }, { 689, 10, -3 }, { 12714, 10, -4 }, { -7048, 10, -4 }, { -13497, 10, -4 }, { 6191, 10, -4 }, { -2525, 10, -4 }, { 12745, 10, -4 }, { -13263, 10, -4 }, { -14889, 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 "000007E400000001" }, { 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 { 475574, 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 { 60912, 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 { "12553582 1 18341323427573254748", "12788726 201 18268441148312122260", "14022347 108 18271537424674363316", "14178342 30 17689988359668872969", "17349148 13 17417823859060789449", "1813 80 18131074805430868372", "19319366 153 17894629262489358202", "20028762 73 18201438142745854039", "23558518 356 17686898723393929000", "23559900 14 18059297668198242053", "3004659 81 17968659315994271474", "3298306 158 18336825295555446255", "3380486 77 18339933640480668832", "5385378 56 18266752285993847867", "59755656 215 18338797811237114117", "9709674 26 17910111644269494247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51136, 10, -2 }, { 958, 10, -2 }, { 616, 10, -2 }, { 148, 10, -2 }, { 1079, 10, -2 }, { 752, 10, -2 }, { -31, 10, -2 }, { -211, 10, -2 }, { -207, 10, -2 }, { -76, 10, -2 }, { 172, 10, -2 }, { -121, 10, -2 }, { -16, 10, -2 }, { 38, 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 { 100303, 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 { 3081, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 154, 6, 65, 181, 216, 265, 135, 178, 166, 287, 126, 99, 146, 200, 134, 274, 269, 280, 50, 227, 153, 95, 204, 60, 97, 36, 299, 234, 158, 18, 277, 127, 176, 56, 179, 175, 128, 31, 49, 162, 259, 78, 236, 206, 279, 217, 229, 258, 261, 210, 233, 244, 169, 68, 250, 159, 215, 249, 55, 283, 73, 182, 164, 155, 284, 96, 205, 66, 185, 120, 79, 213, 144, 180, 256, 130, 167, 157, 54, 288, 116, 152, 298, 119, 107, 270, 143, 87, 208, 110, 140, 214, 64, 115, 189, 141, 106, 291, 148, 230, 125, 118, 177, 100, 282, 212, 147, 80, 34, 273, 42, 86, 117, 29, 38, 74, 32, 262, 248, 101, 300, 183, 237, 102, 222, 161, 240, 225, 19, 40, 221, 276, 139, 28, 186, 198, 220, 195, 121, 109, 76, 133, 77, 150, 9, 70, 136, 243, 281, 156, 92, 275, 41, 251, 197, 247, 228, 142, 82, 12, 263, 89, 91, 278, 108, 83, 48, 85, 84, 105, 137, 75, 190, 260, 209, 122, 7, 67, 202, 47, 286, 52, 235, 254, 163, 302, 90, 267, 289, 72, 61, 145, 123, 271, 21, 112, 25, 193, 149, 71, 46, 94, 252, 2, 295, 132, 172, 296, 39, 268, 35, 124, 53, 241, 290, 203, 160, 37, 301, 22, 24, 294, 104, 113, 285, 44, 81, 231, 226, 23, 10, 26, 245, 93, 194, 171, 257, 201, 238, 45, 63, 218, 264, 11, 253, 165, 246, 191, 62, 114, 57, 232, 4, 20, 33, 224, 297, 174, 304, 173, 239, 266, 88, 151, 196, 207, 59, 292, 15, 272, 3, 30, 43, 138, 129, 69, 187, 111, 58, 17, 303, 188, 255, 98, 223, 170, 211, 103, 242, 293, 192, 27, 199, 8, 51, 219, 5, 13, 184, 168, 14, 131 } } } } }, 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 { "21", "1 -0.68", "11 0.3", "13 0.36", "14 0.57", "15 0.28", "17 0.06", "18 0.57", "2 -0.57", "23 0.06", "26 0.57", "3 -0.57", "39 0.37", "4 -0.57", "5 -0.44", "53 0.4", "6 -0.66", "61 0.37", "62 0.4", "7 -0.73", "8 -0.39", "9 0.3" } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 donor", "3 16 20 21 hydrophobe", "3 17 19 23 hydrophobe", "3 22 24 25 hydrophobe", "5 6 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }