PC-Compounds ::= { { id { id cid 51865780 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 24, 17, 28, 31, 29, 32, 8, 11, 12, 9, 17, 40, 22, 24, 9, 10, 33, 34, 35, 15, 16, 13, 36, 37, 14, 38, 39, 41, 42, 43, 44, 45, 46, 18, 47, 19, 48, 20, 21, 49, 21, 50, 22, 51, 52, 53, 23, 54, 25, 26, 27, 28, 55, 30, 56, 29, 30, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 9, below 33, parity counterclockwise, 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 }, conformers { { x { { 16553, 10, -4 }, { -34103, 10, -4 }, { 44709, 10, -4 }, { 59499, 10, -4 }, { -44635, 10, -4 }, { -25983, 10, -4 }, { 7227, 10, -4 }, { -3333, 10, -3 }, { -36506, 10, -4 }, { -20468, 10, -4 }, { -46387, 10, -4 }, { -56859, 10, -4 }, { -57709, 10, -4 }, { -55218, 10, -4 }, { -12928, 10, -4 }, { -16198, 10, -4 }, { -25658, 10, -4 }, { -1119, 10, -4 }, { -439, 10, -3 }, { -13458, 10, -4 }, { 3149, 10, -4 }, { -1374, 10, -4 }, { 2018, 10, -4 }, { 17041, 10, -4 }, { 2799, 10, -3 }, { 31145, 10, -4 }, { 35411, 10, -4 }, { 41724, 10, -4 }, { 49145, 10, -4 }, { 45988, 10, -4 }, { 38153, 10, -4 }, { 66571, 10, -4 }, { -31471, 10, -4 }, { -38064, 10, -4 }, { -45452, 10, -4 }, { -37608, 10, -4 }, { -48504, 10, -4 }, { -64783, 10, -4 }, { -60878, 10, -4 }, { -18527, 10, -4 }, { -56864, 10, -4 }, { -6757, 10, -3 }, { -57381, 10, -4 }, { -65074, 10, -4 }, { -49351, 10, -4 }, { -50673, 10, -4 }, { -16146, 10, -4 }, { -21766, 10, -4 }, { 4759, 10, -4 }, { -1072, 10, -4 }, { -11036, 10, -4 }, { -16101, 10, -4 }, { 12346, 10, -4 }, { -3154, 10, -4 }, { 25475, 10, -4 }, { 33303, 10, -4 }, { 51275, 10, -4 }, { 39878, 10, -4 }, { 2742, 10, -3 }, { 42265, 10, -4 }, { 71532, 10, -4 }, { 60123, 10, -4 }, { 7446, 10, -3 } }, y { { 33966, 10, -4 }, { 3045, 10, -3 }, { -12764, 10, -4 }, { -15239, 10, -4 }, { -1341, 10, -3 }, { 12162, 10, -4 }, { 20643, 10, -4 }, { -4789, 10, -4 }, { 2988, 10, -4 }, { -12825, 10, -4 }, { -23813, 10, -4 }, { -5503, 10, -4 }, { -33239, 10, -4 }, { 5365, 10, -4 }, { -15157, 10, -4 }, { -17875, 10, -4 }, { 25314, 10, -4 }, { -2254, 10, -3 }, { -25259, 10, -4 }, { 32695, 10, -4 }, { -27592, 10, -4 }, { 31184, 10, -4 }, { 39487, 10, -4 }, { 21113, 10, -4 }, { 11723, 10, -4 }, { 3897, 10, -4 }, { 10479, 10, -4 }, { -5173, 10, -4 }, { -6419, 10, -4 }, { 1407, 10, -4 }, { -25383, 10, -4 }, { -15893, 10, -4 }, { 252, 10, -3 }, { -3196, 10, -4 }, { 9188, 10, -4 }, { -30299, 10, -4 }, { -19997, 10, -4 }, { -11939, 10, -4 }, { -149, 10, -3 }, { 8785, 10, -4 }, { -36711, 10, -4 }, { -28714, 10, -4 }, { -42105, 10, -4 }, { 932, 10, -3 }, { 1388, 10, -3 }, { 1499, 10, -4 }, { -11291, 10, -4 }, { -16491, 10, -4 }, { -24349, 10, -4 }, { -2922, 10, -3 }, { 29248, 10, -4 }, { 433, 10, -2 }, { -33337, 10, -4 }, { 48245, 10, -4 }, { 4761, 10, -4 }, { 16064, 10, -4 }, { 926, 10, -4 }, { -31475, 10, -4 }, { -23941, 10, -4 }, { -30633, 10, -4 }, { -6408, 10, -4 }, { -19338, 10, -4 }, { -23394, 10, -4 } }, z { { 12732, 10, -4 }, { -1381, 10, -4 }, { -19355, 10, -4 }, { 4049, 10, -4 }, { 6659, 10, -4 }, { -13162, 10, -4 }, { -7362, 10, -4 }, { 3227, 10, -4 }, { -9641, 10, -4 }, { 2379, 10, -4 }, { -3468, 10, -4 }, { 8034, 10, -4 }, { 248, 10, -4 }, { 18523, 10, -4 }, { 1388, 10, -3 }, { -9903, 10, -4 }, { -8672, 10, -4 }, { 13099, 10, -4 }, { -10683, 10, -4 }, { -13842, 10, -4 }, { 818, 10, -4 }, { -4983, 10, -4 }, { 5493, 10, -4 }, { 1372, 10, -4 }, { 2026, 10, -4 }, { -9081, 10, -4 }, { 1377, 10, -3 }, { -8445, 10, -4 }, { 33, 10, -2 }, { 14408, 10, -4 }, { -20459, 10, -4 }, { 16419, 10, -4 }, { 112, 10, -2 }, { -18513, 10, -4 }, { -8658, 10, -4 }, { -4075, 10, -4 }, { -13503, 10, -4 }, { 12042, 10, -4 }, { -1332, 10, -4 }, { -19178, 10, -4 }, { 10604, 10, -4 }, { -1191, 10, -4 }, { -6189, 10, -4 }, { 21241, 10, -4 }, { 14979, 10, -4 }, { 27713, 10, -4 }, { 23513, 10, -4 }, { -19104, 10, -4 }, { 2205, 10, -3 }, { -20236, 10, -4 }, { -23968, 10, -4 }, { -1477, 10, -3 }, { 214, 10, -4 }, { 9148, 10, -4 }, { -18325, 10, -4 }, { 2284, 10, -3 }, { 23866, 10, -4 }, { -11529, 10, -4 }, { -2202, 10, -3 }, { -29123, 10, -4 }, { 18741, 10, -4 }, { 24576, 10, -4 }, { 15225, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031768B400000001" }, { 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 { 966433, 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 { 45676, 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 { "10864689 126 17978516330205111821", "11578080 2 16227991616150074527", "11828532 37 18042405910253917659", "12422481 6 18200610141606312659", "12633257 1 18272372030876921645", "12645989 146 18411133684116219222", "12788726 201 18336838515733574636", "13402501 40 18411416202811362348", "14251757 17 18129094529275312670", "14725015 67 18335691758890419395", "15274700 259 17315330572713128957", "15484559 13 15455668771137521918", "16112460 7 18341341053971942816", "20511986 3 13901894593145398322", "20764821 26 18411146813893904028", "24893992 56 18113901568646304339", "3052486 1 18187926119591580844", "392239 28 18335146379938434079", "469060 322 18115325374898780801", "508706 21 18337388227959467213", "56633871 153 18341329011110094847" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62984, 10, -2 }, { 1321, 10, -2 }, { 491, 10, -2 }, { 17, 10, -1 }, { 232, 10, -2 }, { 315, 10, -2 }, { -5, 10, -2 }, { -948, 10, -2 }, { 384, 10, -2 }, { -152, 10, -2 }, { -62, 10, -2 }, { 94, 10, -2 }, { -28, 10, -2 }, { 116, 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 { 1314511, 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 { 3614, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 40, 11, 2, 16, 120, 19, 139, 134, 142, 141, 111, 52, 39, 56, 81, 104, 147, 23, 126, 137, 38, 73, 115, 122, 119, 140, 92, 49, 63, 27, 95, 53, 121, 31, 127, 90, 35, 78, 42, 74, 54, 131, 138, 106, 83, 25, 84, 43, 145, 66, 71, 18, 36, 87, 65, 26, 107, 80, 110, 96, 128, 98, 85, 14, 30, 86, 75, 12, 108, 88, 77, 144, 93, 13, 124, 41, 68, 62, 6, 125, 117, 113, 21, 20, 91, 45, 82, 47, 97, 118, 15, 44, 148, 114, 79, 3, 34, 116, 17, 135, 22, 10, 51, 4, 105, 60, 46, 133, 123, 72, 150, 149, 33, 67, 101, 5, 112, 146, 70, 100, 102, 59, 103, 50, 7, 94, 37, 129, 132, 69, 109, 8, 57, 9, 64, 55, 24, 61, 89, 28, 136, 143, 76, 99, 32, 130, 58, 48 } } } } }, 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 { "40", "1 -0.08", "10 -0.14", "11 0.27", "12 0.27", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.24", "21 -0.15", "22 0.05", "23 -0.11", "24 0.33", "25 0.05", "26 -0.15", "27 -0.15", "28 0.08", "29 0.08", "3 -0.36", "30 -0.15", "31 0.28", "32 0.28", "4 -0.36", "40 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.73", "7 -0.57", "8 0.41", "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 { 12, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 22 23 24 rings", "6 10 15 16 18 19 21 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }