PC-Compounds ::= { { id { id cid 68874293 }, 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, 69, 70, 71, 72, 73, 74, 75 }, element { cl, s, f, o, o, o, 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, 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, 2, 2, 2, 2, 3, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45 }, aid2 { 37, 4, 5, 13, 14, 43, 22, 27, 18, 35, 39, 15, 18, 57, 25, 32, 64, 24, 36, 25, 36, 16, 17, 46, 15, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 23, 21, 24, 25, 21, 22, 26, 58, 30, 29, 59, 28, 28, 60, 29, 31, 61, 62, 31, 63, 65, 33, 34, 37, 66, 38, 67, 37, 38, 68, 69, 40, 70, 71, 41, 42, 43, 72, 44, 73, 45, 45, 74, 75 }, order { single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 23, ltop 18, lbottom 59, right 29, rtop 27, rbottom 62, parity any, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 3281, 10, -3 }, { -18915, 10, -4 }, { 102416, 10, -4 }, { -25565, 10, -4 }, { -545, 10, -3 }, { -45948, 10, -4 }, { -52766, 10, -4 }, { 48798, 10, -4 }, { -30293, 10, -4 }, { -769, 10, -4 }, { -13941, 10, -4 }, { 36, 10, -2 }, { -1875, 10, -3 }, { -2933, 10, -3 }, { -27189, 10, -4 }, { -32862, 10, -4 }, { -9406, 10, -4 }, { -42904, 10, -4 }, { -18818, 10, -4 }, { -41315, 10, -4 }, { -28076, 10, -4 }, { -50864, 10, -4 }, { -433, 10, -2 }, { -22712, 10, -4 }, { -5441, 10, -4 }, { -45291, 10, -4 }, { -56328, 10, -4 }, { -36024, 10, -4 }, { -54819, 10, -4 }, { -64269, 10, -4 }, { -67818, 10, -4 }, { 11745, 10, -4 }, { 15711, 10, -4 }, { 20207, 10, -4 }, { 36606, 10, -4 }, { -1262, 10, -4 }, { 28142, 10, -4 }, { 32638, 10, -4 }, { 6021, 10, -3 }, { 71983, 10, -4 }, { 81929, 10, -4 }, { 72978, 10, -4 }, { 9287, 10, -3 }, { 83918, 10, -4 }, { 93865, 10, -4 }, { -14846, 10, -4 }, { -26944, 10, -4 }, { -39713, 10, -4 }, { -16788, 10, -4 }, { -33512, 10, -4 }, { -32752, 10, -4 }, { -39413, 10, -4 }, { -37438, 10, -4 }, { -9003, 10, -4 }, { 789, 10, -4 }, { -1268, 10, -3 }, { -22746, 10, -4 }, { -24896, 10, -4 }, { -34144, 10, -4 }, { -55539, 10, -4 }, { -39387, 10, -4 }, { -63763, 10, -4 }, { -70804, 10, -4 }, { -6984, 10, -4 }, { -77578, 10, -4 }, { 9101, 10, -4 }, { 17281, 10, -4 }, { 5755, 10, -4 }, { 39057, 10, -4 }, { 58519, 10, -4 }, { 62159, 10, -4 }, { 81277, 10, -4 }, { 65296, 10, -4 }, { 84694, 10, -4 }, { 102384, 10, -4 } }, y { { -1472, 10, -3 }, { -5477, 10, -3 }, { -6691, 10, -4 }, { -44206, 10, -4 }, { -52867, 10, -4 }, { 11832, 10, -4 }, { -37557, 10, -4 }, { 3782, 10, -4 }, { -36843, 10, -4 }, { 23795, 10, -4 }, { 62495, 10, -4 }, { 45973, 10, -4 }, { -6928, 10, -3 }, { -59438, 10, -4 }, { -50726, 10, -4 }, { -72661, 10, -4 }, { -67251, 10, -4 }, { -31451, 10, -4 }, { 39995, 10, -4 }, { 34097, 10, -4 }, { 30445, 10, -4 }, { 24348, 10, -4 }, { -1695, 10, -3 }, { 5328, 10, -3 }, { 36999, 10, -4 }, { 4722, 10, -3 }, { 4211, 10, -4 }, { 56659, 10, -4 }, { -9513, 10, -4 }, { 24804, 10, -4 }, { 11726, 10, -4 }, { 18676, 10, -4 }, { 6026, 10, -4 }, { 26239, 10, -4 }, { 8505, 10, -4 }, { 58342, 10, -4 }, { 942, 10, -4 }, { 21155, 10, -4 }, { 11403, 10, -4 }, { 2211, 10, -4 }, { 2034, 10, -4 }, { -616, 10, -3 }, { -6515, 10, -4 }, { -14711, 10, -4 }, { -14886, 10, -4 }, { -77447, 10, -4 }, { -69805, 10, -4 }, { -58908, 10, -4 }, { -51122, 10, -4 }, { -54296, 10, -4 }, { -8143, 10, -3 }, { -75064, 10, -4 }, { -64412, 10, -4 }, { -76251, 10, -4 }, { -65055, 10, -4 }, { -58916, 10, -4 }, { -30956, 10, -4 }, { 20225, 10, -4 }, { -1228, 10, -3 }, { 50461, 10, -4 }, { 66866, 10, -4 }, { -14612, 10, -4 }, { 33393, 10, -4 }, { 16739, 10, -4 }, { 8306, 10, -4 }, { 143, 10, -4 }, { 36049, 10, -4 }, { 65812, 10, -4 }, { 27121, 10, -4 }, { 16583, 10, -4 }, { 1904, 10, -3 }, { 8485, 10, -4 }, { -6096, 10, -4 }, { -21229, 10, -4 }, { -21542, 10, -4 } }, z { { 9121, 10, -4 }, { 8457, 10, -4 }, { -20893, 10, -4 }, { 15891, 10, -4 }, { 334, 10, -3 }, { -6843, 10, -4 }, { -20551, 10, -4 }, { -8367, 10, -4 }, { -14664, 10, -4 }, { 6801, 10, -4 }, { 13258, 10, -4 }, { 13317, 10, -4 }, { 18733, 10, -4 }, { -5016, 10, -4 }, { -17244, 10, -4 }, { 23307, 10, -4 }, { 30568, 10, -4 }, { -16561, 10, -4 }, { 6543, 10, -4 }, { -229, 10, -4 }, { 1995, 10, -4 }, { -4896, 10, -4 }, { -13127, 10, -4 }, { 8908, 10, -4 }, { 8962, 10, -4 }, { 2076, 10, -4 }, { -11188, 10, -4 }, { 6598, 10, -4 }, { -14248, 10, -4 }, { -7949, 10, -4 }, { -12034, 10, -4 }, { 302, 10, -3 }, { 7359, 10, -4 }, { -509, 10, -3 }, { -4517, 10, -4 }, { 15227, 10, -4 }, { 359, 10, -3 }, { -8857, 10, -4 }, { -4491, 10, -4 }, { -3052, 10, -4 }, { -12831, 10, -4 }, { 8062, 10, -4 }, { -11497, 10, -4 }, { 9394, 10, -4 }, { -383, 10, -4 }, { 12554, 10, -4 }, { -7585, 10, -4 }, { -1606, 10, -4 }, { -20637, 10, -4 }, { -25447, 10, -4 }, { 29873, 10, -4 }, { 14885, 10, -4 }, { 28869, 10, -4 }, { 36793, 10, -4 }, { 27226, 10, -4 }, { 36878, 10, -4 }, { -11256, 10, -4 }, { 117, 10, -4 }, { -9611, 10, -4 }, { 456, 10, -4 }, { 8327, 10, -4 }, { -17788, 10, -4 }, { -7362, 10, -4 }, { 10661, 10, -4 }, { -15189, 10, -4 }, { 1369, 10, -3 }, { -8736, 10, -4 }, { 1873, 10, -3 }, { -15282, 10, -4 }, { 5049, 10, -4 }, { -12114, 10, -4 }, { -21551, 10, -4 }, { 15748, 10, -4 }, { 18047, 10, -4 }, { 652, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041AF03500000002" }, { 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 { 1194619, 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 { 76313, 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 { "10049733 162 18411415077614839994", "10100884 174 18411414004146737998", "15264996 142 18340782510870458499", "15461852 350 18199754653189618948", "15890870 6 18410286983596615493", "19301676 85 17980183508241143143", "19611394 137 17989200430932777952", "21675837 1 17832703470776405370", "42626532 9 18049722120374490011", "49967989 163 18337966653233943806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 87525, 10, -2 }, { 2301, 10, -2 }, { 1395, 10, -2 }, { 197, 10, -2 }, { 6904, 10, -2 }, { 1795, 10, -2 }, { -42, 10, -2 }, { 21, 10, -1 }, { 1301, 10, -2 }, { -2677, 10, -2 }, { -1069, 10, -2 }, { -1, 10, 0 }, { 314, 10, -2 }, { -114, 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 { 1878398, 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 { 4895, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 148, 48, 162, 90, 160, 11, 150, 40, 34, 43, 69, 89, 145, 81, 167, 83, 53, 154, 149, 134, 172, 108, 138, 99, 1, 15, 50, 127, 27, 156, 77, 159, 6, 75, 31, 136, 67, 140, 84, 124, 41, 133, 71, 129, 93, 171, 79, 70, 94, 56, 7, 3, 112, 82, 164, 72, 78, 158, 76, 170, 73, 62, 52, 137, 80, 88, 169, 135, 106, 37, 125, 123, 116, 29, 33, 32, 163, 126, 173, 60, 59, 143, 64, 54, 21, 91, 92, 95, 47, 85, 157, 105, 35, 23, 161, 30, 19, 119, 103, 51, 22, 87, 74, 151, 66, 49, 146, 155, 9, 109, 118, 12, 174, 104, 166, 20, 165, 36, 115, 17, 122, 111, 61, 144, 57, 28, 24, 46, 39, 68, 110, 168, 153, 58, 4, 96, 141, 10, 26, 131, 65, 45, 117, 130, 63, 97, 25, 44, 132, 18, 114, 107, 142, 147, 5, 100, 55, 128, 16, 139, 8, 98, 120, 86, 175, 101, 13, 113, 14, 121, 38, 152, 102, 42 } } } } }, 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 { "59", "1 -0.18", "10 -0.6", "11 -0.62", "12 -0.62", "13 0.11", "14 0.11", "15 0.3", "18 0.62", "2 1.09", "20 0.05", "21 -0.15", "22 0.09", "23 -0.14", "24 0.31", "25 0.41", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.11", "3 -0.19", "30 -0.15", "31 -0.15", "32 0.1", "33 -0.15", "34 -0.15", "35 0.08", "36 0.47", "37 0.18", "38 -0.15", "39 0.42", "4 -0.65", "40 -0.14", "41 -0.15", "42 -0.15", "43 0.19", "44 -0.15", "45 -0.15", "5 -0.65", "57 0.37", "58 0.15", "59 0.15", "6 -0.28", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.4", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.57", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "8 -0.36", "9 -0.73" } }, { 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 { 13, 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 { "15", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 10 12 25 cation", "3 11 12 36 cation", "3 13 16 17 hydrophobe", "5 6 22 27 30 31 rings", "6 11 12 19 24 25 36 rings", "6 19 20 21 24 26 28 rings", "6 32 33 34 35 37 38 rings", "6 40 41 42 43 44 45 rings" } } }, count { heavy-atom 45, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } } }