PC-Compounds ::= { { id { id cid 70679349 }, 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, 63, 64, 65, 66, 67, 68 }, element { cl, o, o, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 23, 19, 20, 9, 10, 15, 13, 16, 46, 14, 19, 21, 20, 22, 53, 10, 11, 13, 32, 14, 17, 18, 33, 34, 12, 35, 36, 16, 20, 37, 38, 39, 40, 41, 19, 42, 43, 44, 45, 47, 48, 49, 50, 51, 52, 23, 24, 25, 54, 55, 27, 28, 56, 26, 57, 58, 30, 31, 59, 29, 60, 29, 61, 62, 63, 64, 65, 66, 67, 68 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 10, top 13, bottom 11, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 20, below 37, parity clockwise, 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, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -36793, 10, -4 }, { -3152, 10, -3 }, { 49087, 10, -4 }, { -15145, 10, -4 }, { 18518, 10, -4 }, { -41115, 10, -4 }, { 57052, 10, -4 }, { 8967, 10, -4 }, { -25353, 10, -4 }, { -1817, 10, -4 }, { 2292, 10, -3 }, { 3375, 10, -3 }, { 8112, 10, -4 }, { -39696, 10, -4 }, { -19609, 10, -4 }, { 31865, 10, -4 }, { -23408, 10, -4 }, { -2451, 10, -3 }, { -31205, 10, -4 }, { 4729, 10, -3 }, { -52885, 10, -4 }, { 70989, 10, -4 }, { -52034, 10, -4 }, { -65363, 10, -4 }, { 78851, 10, -4 }, { 78735, 10, -4 }, { -63659, 10, -4 }, { -76989, 10, -4 }, { -76137, 10, -4 }, { 86284, 10, -4 }, { 84817, 10, -4 }, { 7623, 10, -4 }, { 29, 10, -3 }, { -949, 10, -4 }, { 23828, 10, -4 }, { 24217, 10, -4 }, { 33009, 10, -4 }, { -1549, 10, -4 }, { 8828, 10, -4 }, { -41995, 10, -4 }, { -47179, 10, -4 }, { -22696, 10, -4 }, { -11863, 10, -4 }, { 39292, 10, -4 }, { 33648, 10, -4 }, { 1763, 10, -3 }, { -31924, 10, -4 }, { -22718, 10, -4 }, { -14482, 10, -4 }, { -26236, 10, -4 }, { -32021, 10, -4 }, { -14706, 10, -4 }, { 54489, 10, -4 }, { 71622, 10, -4 }, { 75127, 10, -4 }, { -66218, 10, -4 }, { 89214, 10, -4 }, { 74748, 10, -4 }, { 68366, 10, -4 }, { -6317, 10, -3 }, { -86705, 10, -4 }, { -8519, 10, -3 }, { 96829, 10, -4 }, { 81916, 10, -4 }, { 85812, 10, -4 }, { 94854, 10, -4 }, { 7861, 10, -3 }, { 85628, 10, -4 } }, y { { -2481, 10, -3 }, { -10388, 10, -4 }, { 195, 10, -2 }, { 12193, 10, -4 }, { -13377, 10, -4 }, { 3464, 10, -4 }, { 2241, 10, -4 }, { 7477, 10, -4 }, { 19248, 10, -4 }, { 18128, 10, -4 }, { 13854, 10, -4 }, { 3076, 10, -4 }, { -3157, 10, -4 }, { 16756, 10, -4 }, { 9216, 10, -4 }, { -7364, 10, -4 }, { 34537, 10, -4 }, { 1331, 10, -3 }, { -533, 10, -4 }, { 9335, 10, -4 }, { -4372, 10, -4 }, { 6062, 10, -4 }, { -17386, 10, -4 }, { 1314, 10, -4 }, { -297, 10, -4 }, { -15714, 10, -4 }, { -24717, 10, -4 }, { -6016, 10, -4 }, { -1903, 10, -3 }, { -21447, 10, -4 }, { -21104, 10, -4 }, { 2471, 10, -4 }, { 22886, 10, -4 }, { 25988, 10, -4 }, { 20659, 10, -4 }, { 20005, 10, -4 }, { -1843, 10, -4 }, { -8305, 10, -4 }, { 1481, 10, -4 }, { 2394, 10, -3 }, { 18103, 10, -4 }, { 18178, 10, -4 }, { 4231, 10, -4 }, { -15346, 10, -4 }, { -2953, 10, -4 }, { -20161, 10, -4 }, { 39198, 10, -4 }, { 3906, 10, -3 }, { 37365, 10, -4 }, { 2488, 10, -4 }, { 17808, 10, -4 }, { 15088, 10, -4 }, { -6172, 10, -4 }, { 16971, 10, -4 }, { 3362, 10, -4 }, { 11418, 10, -4 }, { 3284, 10, -4 }, { 3313, 10, -4 }, { -19232, 10, -4 }, { -3487, 10, -3 }, { -1595, 10, -4 }, { -24737, 10, -4 }, { -18492, 10, -4 }, { -17849, 10, -4 }, { -32387, 10, -4 }, { -17062, 10, -4 }, { -18702, 10, -4 }, { -32025, 10, -4 } }, z { { -6513, 10, -4 }, { 20797, 10, -4 }, { -4351, 10, -4 }, { 845, 10, -4 }, { -6892, 10, -4 }, { 4299, 10, -4 }, { 909, 10, -3 }, { 2721, 10, -4 }, { -7236, 10, -4 }, { 842, 10, -4 }, { 2956, 10, -4 }, { 3676, 10, -4 }, { -833, 10, -3 }, { -1673, 10, -4 }, { 14401, 10, -4 }, { -7353, 10, -4 }, { -8179, 10, -4 }, { -21465, 10, -4 }, { 13436, 10, -4 }, { 2305, 10, -4 }, { 1758, 10, -4 }, { 9164, 10, -4 }, { -3186, 10, -4 }, { 4315, 10, -4 }, { -2276, 10, -4 }, { -2491, 10, -4 }, { -5572, 10, -4 }, { 1929, 10, -4 }, { -3014, 10, -4 }, { -1449, 10, -3 }, { 10486, 10, -4 }, { 12395, 10, -4 }, { -881, 10, -3 }, { 8455, 10, -4 }, { 11516, 10, -4 }, { -6051, 10, -4 }, { 13473, 10, -4 }, { -7916, 10, -4 }, { -18252, 10, -4 }, { 6312, 10, -4 }, { -9582, 10, -4 }, { 1991, 10, -3 }, { 20314, 10, -4 }, { -6178, 10, -4 }, { -17249, 10, -4 }, { -14452, 10, -4 }, { -13283, 10, -4 }, { 178, 10, -3 }, { -13846, 10, -4 }, { -21418, 10, -4 }, { -28062, 10, -4 }, { -26031, 10, -4 }, { 14172, 10, -4 }, { 8307, 10, -4 }, { 18922, 10, -4 }, { 823, 10, -3 }, { -182, 10, -3 }, { -11799, 10, -4 }, { -3164, 10, -4 }, { -9424, 10, -4 }, { 3934, 10, -4 }, { -4868, 10, -4 }, { -14317, 10, -4 }, { -23865, 10, -4 }, { -14553, 10, -4 }, { 12184, 10, -4 }, { 19169, 10, -4 }, { 10115, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367B3500000001" }, { 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 { 823643, 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 { 5582, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 15841551907664025768", "11135926 11 18412820270871259215", "11524674 6 16988563545909023535", "12166972 35 18335140904167128148", "13668630 136 18411980252561267616", "13782708 43 18411700981182374040", "14068700 675 18333732450782488797", "14118638 360 17095515154961170344", "14294032 229 16517074135278106965", "14394314 77 18335701625137465889", "15064986 266 17749118785520570033", "15183329 4 10953729006792028701", "15198563 99 16950830450122285237", "15352257 5 18342177748445913142", "15461852 350 17821446837442467076", "15510800 12 18261125096334960435", "16126227 98 10231756695198601769", "18603816 31 17489015072506863271", "18643901 69 18333732416395616469", "18927931 339 17458352935074827904", "2026 5 18338235947816116010", "21267235 1 18412827980321458020", "21781051 124 18202572787332218278", "21927370 108 18113912550356233305", "23559900 14 17532655844027490289", "23569917 315 18201446865698072158", "23576562 1 11891918123750869994", "2838139 119 11097844221344680203", "3178227 256 17203887479471343816", "4325135 7 18410575110469974989", "45266715 3 17676486125226435362", "4625314 4 18410854378028973157", "504579 68 16298391262548568574", "5758199 1 10879996860734593288", "59682541 35 17989201594688540912", "5969126 39 18260823809206850109", "6081469 158 18409163338093668943" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60817, 10, -2 }, { 2616, 10, -2 }, { 285, 10, -2 }, { 131, 10, -2 }, { 3761, 10, -2 }, { 15, 10, -2 }, { -1, 10, -2 }, { -193, 10, -1 }, { 48, 10, -2 }, { -148, 10, -2 }, { -86, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { 67, 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 { 1244217, 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 { 3509, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 34, 162, 114, 150, 62, 110, 144, 79, 141, 29, 113, 97, 124, 27, 72, 152, 123, 136, 36, 71, 121, 115, 109, 127, 8, 77, 131, 85, 118, 73, 22, 18, 140, 70, 107, 87, 155, 63, 149, 137, 49, 99, 23, 57, 26, 15, 139, 105, 38, 59, 102, 143, 48, 153, 66, 135, 21, 112, 60, 58, 17, 74, 30, 142, 116, 75, 24, 132, 56, 61, 81, 89, 146, 93, 52, 82, 20, 108, 126, 119, 161, 120, 55, 100, 90, 125, 67, 16, 96, 37, 111, 133, 122, 43, 69, 84, 10, 51, 54, 157, 64, 91, 83, 25, 40, 103, 86, 145, 128, 19, 134, 68, 46, 101, 129, 104, 4, 160, 7, 106, 39, 130, 159, 151, 42, 31, 12, 148, 47, 13, 28, 41, 156, 53, 11, 92, 80, 45, 78, 65, 147, 88, 32, 35, 98, 5, 158, 138, 76, 154, 94, 3, 117, 14, 9, 50, 2, 95, 44, 6, 33 } } } } }, 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 -0.18", "10 0.27", "12 0.06", "13 0.27", "14 0.3", "15 0.33", "16 0.27", "19 0.57", "2 -0.57", "20 0.57", "21 0.12", "22 0.3", "23 0.18", "24 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.81", "46 0.36", "5 -0.9", "53 0.37", "56 0.15", "6 -0.48", "60 0.15", "61 0.15", "62 0.15", "7 -0.73", "9 0.27" } }, { 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 { 102, 10, -1 } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 7 donor", "3 26 30 31 hydrophobe", "3 9 17 18 hydrophobe", "6 21 23 24 27 28 29 rings", "6 4 6 9 14 15 19 rings", "6 5 8 11 12 13 16 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }