PC-Compounds ::= { { id { id cid 57617808 }, 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 { s, s, 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, 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, 2, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 8, 14, 3, 4, 6, 20, 25, 10, 11, 17, 25, 55, 9, 12, 13, 10, 31, 32, 33, 34, 14, 16, 35, 36, 37, 38, 39, 40, 19, 17, 22, 23, 24, 18, 41, 42, 43, 21, 25, 21, 44, 26, 27, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 28, 56, 29, 57, 30, 58, 30, 59, 60 }, order { single, single, double, double, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, 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 { { 39245, 10, -4 }, { 18639, 10, -4 }, { 20217, 10, -4 }, { 27916, 10, -4 }, { -2547, 10, -3 }, { 17387, 10, -4 }, { -27096, 10, -4 }, { 45059, 10, -4 }, { 40672, 10, -4 }, { 25844, 10, -4 }, { 12998, 10, -4 }, { 60474, 10, -4 }, { 40907, 10, -4 }, { 21725, 10, -4 }, { -49657, 10, -4 }, { -731, 10, -4 }, { -41218, 10, -4 }, { -5814, 10, -4 }, { 16423, 10, -4 }, { 2368, 10, -4 }, { 2762, 10, -4 }, { -48388, 10, -4 }, { -4458, 10, -3 }, { -64477, 10, -4 }, { -20043, 10, -4 }, { -6515, 10, -4 }, { -1583, 10, -4 }, { -19349, 10, -4 }, { -14416, 10, -4 }, { -233, 10, -2 }, { 44314, 10, -4 }, { 45969, 10, -4 }, { 22155, 10, -4 }, { 24476, 10, -4 }, { 64185, 10, -4 }, { 64962, 10, -4 }, { 64347, 10, -4 }, { 44923, 10, -4 }, { 30064, 10, -4 }, { 44781, 10, -4 }, { -7245, 10, -4 }, { -45114, 10, -4 }, { -42041, 10, -4 }, { 22869, 10, -4 }, { -96, 10, -3 }, { -38087, 10, -4 }, { -54612, 10, -4 }, { -51616, 10, -4 }, { -3433, 10, -3 }, { -50852, 10, -4 }, { -44759, 10, -4 }, { -68448, 10, -4 }, { -65793, 10, -4 }, { -70592, 10, -4 }, { -22078, 10, -4 }, { -3716, 10, -4 }, { 5213, 10, -4 }, { -26277, 10, -4 }, { -17499, 10, -4 }, { -333, 10, -2 } }, y { { 12325, 10, -4 }, { -194, 10, -2 }, { -14441, 10, -4 }, { -2912, 10, -3 }, { 30792, 10, -4 }, { -6269, 10, -4 }, { 17904, 10, -4 }, { 9825, 10, -4 }, { -3877, 10, -4 }, { -5778, 10, -4 }, { 6164, 10, -4 }, { 981, 10, -3 }, { 21597, 10, -4 }, { 15103, 10, -4 }, { 707, 10, -3 }, { 8938, 10, -4 }, { 20011, 10, -4 }, { 20646, 10, -4 }, { 26793, 10, -4 }, { -26147, 10, -4 }, { 29573, 10, -4 }, { 539, 10, -4 }, { -2881, 10, -4 }, { 10215, 10, -4 }, { 23501, 10, -4 }, { -25145, 10, -4 }, { -32508, 10, -4 }, { -30505, 10, -4 }, { -37869, 10, -4 }, { -36867, 10, -4 }, { -11849, 10, -4 }, { -541, 10, -3 }, { 1976, 10, -4 }, { -15196, 10, -4 }, { 1643, 10, -4 }, { 8496, 10, -4 }, { 19248, 10, -4 }, { 20315, 10, -4 }, { 22626, 10, -4 }, { 31116, 10, -4 }, { 1633, 10, -4 }, { 27094, 10, -4 }, { 24897, 10, -4 }, { 33929, 10, -4 }, { 38772, 10, -4 }, { -2488, 10, -4 }, { -8459, 10, -4 }, { 7397, 10, -4 }, { -6162, 10, -4 }, { -11867, 10, -4 }, { 1597, 10, -4 }, { 17123, 10, -4 }, { 14871, 10, -4 }, { 1127, 10, -4 }, { 12904, 10, -4 }, { -20218, 10, -4 }, { -33356, 10, -4 }, { -29705, 10, -4 }, { -4281, 10, -3 }, { -41023, 10, -4 } }, z { { 9144, 10, -4 }, { 586, 10, -3 }, { 1939, 10, -3 }, { 42, 10, -3 }, { 13507, 10, -4 }, { -4831, 10, -4 }, { -5701, 10, -4 }, { -8239, 10, -4 }, { -13891, 10, -4 }, { -16934, 10, -4 }, { 825, 10, -4 }, { -7305, 10, -4 }, { -17196, 10, -4 }, { 7185, 10, -4 }, { -7881, 10, -4 }, { 187, 10, -4 }, { -7945, 10, -4 }, { 576, 10, -3 }, { 12867, 10, -4 }, { 4498, 10, -4 }, { 121, 10, -2 }, { 6007, 10, -4 }, { -18454, 10, -4 }, { -10523, 10, -4 }, { 5015, 10, -4 }, { 15206, 10, -4 }, { -7269, 10, -4 }, { 14147, 10, -4 }, { -833, 10, -3 }, { 2379, 10, -4 }, { -7307, 10, -4 }, { -23403, 10, -4 }, { -23743, 10, -4 }, { -22396, 10, -4 }, { -993, 10, -4 }, { -17226, 10, -4 }, { -3275, 10, -4 }, { -27318, 10, -4 }, { -18188, 10, -4 }, { -13372, 10, -4 }, { -4543, 10, -4 }, { -542, 10, -4 }, { -17728, 10, -4 }, { 17963, 10, -4 }, { 16536, 10, -4 }, { 8185, 10, -4 }, { 6692, 10, -4 }, { 13922, 10, -4 }, { -16416, 10, -4 }, { -18726, 10, -4 }, { -28452, 10, -4 }, { -3002, 10, -4 }, { -20354, 10, -4 }, { -10276, 10, -4 }, { -1296, 10, -3 }, { 2447, 10, -3 }, { -15703, 10, -4 }, { 22472, 10, -4 }, { -17497, 10, -4 }, { 1546, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036F2D9000000003" }, { 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 { 952589, 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 { 45694, 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 { "10675989 125 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17265231637654873225", "3052486 1 18189330350316480432", "3493558 16 16886113453050887012", "404807 78 17750525142797334187", "437795 51 18410299104078486199", "4409770 3 18339657736155571334", "484989 97 18337686285926486294", "508706 21 18191864737725361211", "5171179 24 17696752529448841488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59751, 10, -2 }, { 1068, 10, -2 }, { 494, 10, -2 }, { 167, 10, -2 }, { 452, 10, -2 }, { 349, 10, -2 }, { -1, 10, -1 }, { -6, 10, 0 }, { -546, 10, -2 }, { 253, 10, -2 }, { 128, 10, -2 }, { -27, 10, -2 }, { -5, 10, -2 }, { 35, 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 { 1230275, 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 { 3443, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 68, 225, 54, 214, 163, 232, 81, 246, 90, 255, 110, 157, 160, 15, 240, 112, 263, 215, 189, 209, 213, 123, 167, 5, 161, 206, 198, 234, 242, 130, 156, 197, 212, 175, 78, 168, 251, 237, 166, 230, 211, 250, 186, 188, 7, 40, 65, 179, 244, 38, 150, 119, 63, 145, 66, 80, 185, 254, 259, 26, 210, 138, 39, 243, 205, 239, 129, 233, 96, 140, 50, 69, 89, 220, 222, 147, 114, 164, 10, 241, 217, 76, 125, 204, 228, 155, 177, 71, 158, 227, 133, 256, 182, 99, 67, 219, 60, 135, 101, 37, 258, 207, 11, 191, 180, 253, 56, 95, 181, 100, 92, 32, 236, 115, 174, 226, 162, 196, 91, 128, 248, 88, 61, 14, 74, 172, 132, 106, 72, 148, 165, 178, 41, 113, 121, 218, 126, 221, 77, 86, 107, 247, 223, 93, 109, 52, 58, 8, 208, 45, 173, 200, 87, 143, 183, 1, 151, 252, 48, 29, 118, 31, 34, 49, 216, 16, 24, 201, 257, 2, 9, 122, 153, 229, 144, 224, 199, 28, 47, 53, 55, 19, 33, 159, 57, 202, 169, 260, 70, 51, 176, 17, 111, 192, 27, 22, 6, 195, 127, 73, 120, 154, 238, 141, 117, 262, 137, 30, 85, 149, 104, 136, 97, 64, 187, 190, 42, 249, 124, 98, 75, 79, 44, 43, 245, 134, 83, 193, 62, 18, 152, 102, 231, 235, 170, 171, 108, 105, 59, 36, 142, 12, 116, 13, 21, 94, 261, 4, 146, 84, 35, 131, 194, 82, 23, 20, 184, 103, 203, 139, 25, 46 } } } } }, 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 { "32", "1 -0.33", "10 0.36", "11 0.2", "14 0.1", "16 -0.15", "17 0.3", "18 0.09", "19 -0.15", "2 1.45", "20 -0.01", "21 -0.15", "25 0.54", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "4 -0.65", "41 0.15", "44 0.15", "45 0.15", "5 -0.57", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.69", "60 0.15", "7 -0.73", "8 0.23" } }, { 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 { 7, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 8 12 13 hydrophobe", "4 15 22 23 24 hydrophobe", "6 11 14 16 18 19 21 rings", "6 20 26 27 28 29 30 rings", "7 1 6 8 9 10 11 14 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }