PC-Compounds ::= { { id { id cid 55931717 }, 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 { 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 16, 26, 15, 20, 23, 33, 17, 10, 13, 14, 17, 18, 52, 16, 27, 9, 11, 34, 35, 12, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 21, 44, 45, 22, 46, 47, 48, 49, 19, 50, 51, 24, 25, 23, 28, 53, 54, 55, 56, 57, 58, 24, 59, 28, 60, 27, 29, 30, 61, 31, 62, 32, 63, 32, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, 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, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 17045, 10, -4 }, { -23286, 10, -4 }, { -16597, 10, -4 }, { 47503, 10, -4 }, { -49763, 10, -4 }, { 32825, 10, -4 }, { 29523, 10, -4 }, { 48644, 10, -4 }, { 50346, 10, -4 }, { -46924, 10, -4 }, { 44682, 10, -4 }, { 54979, 10, -4 }, { -59585, 10, -4 }, { -54595, 10, -4 }, { -33593, 10, -4 }, { 3123, 10, -3 }, { 45002, 10, -4 }, { 21655, 10, -4 }, { 9708, 10, -4 }, { -1248, 10, -3 }, { -7289, 10, -3 }, { -56937, 10, -4 }, { -9129, 10, -4 }, { 1965, 10, -4 }, { 6357, 10, -4 }, { 7493, 10, -4 }, { 15959, 10, -4 }, { -4737, 10, -4 }, { -6487, 10, -4 }, { 10205, 10, -4 }, { -11924, 10, -4 }, { -3705, 10, -4 }, { -1249, 10, -3 }, { 41183, 10, -4 }, { 58117, 10, -4 }, { 40986, 10, -4 }, { 57829, 10, -4 }, { -46073, 10, -4 }, { -54744, 10, -4 }, { 44709, 10, -4 }, { 52286, 10, -4 }, { 64496, 10, -4 }, { 56749, 10, -4 }, { -60928, 10, -4 }, { -55776, 10, -4 }, { -63477, 10, -4 }, { -4684, 10, -3 }, { -33663, 10, -4 }, { -31583, 10, -4 }, { 24528, 10, -4 }, { 19121, 10, -4 }, { 3174, 10, -3 }, { -79606, 10, -4 }, { -78009, 10, -4 }, { -72176, 10, -4 }, { -58205, 10, -4 }, { -66005, 10, -4 }, { -48415, 10, -4 }, { 5065, 10, -4 }, { 12334, 10, -4 }, { -7172, 10, -4 }, { -12967, 10, -4 }, { 16531, 10, -4 }, { -22722, 10, -4 }, { -8114, 10, -4 }, { -19547, 10, -4 }, { -2579, 10, -4 }, { -13126, 10, -4 } }, y { { -14925, 10, -4 }, { 4408, 10, -4 }, { 1318, 10, -4 }, { 33434, 10, -4 }, { 3409, 10, -4 }, { 22363, 10, -4 }, { -29028, 10, -4 }, { -2314, 10, -4 }, { -677, 10, -4 }, { 5453, 10, -4 }, { -1656, 10, -3 }, { 1338, 10, -3 }, { -7307, 10, -4 }, { 15791, 10, -4 }, { 1253, 10, -3 }, { -20867, 10, -4 }, { 24264, 10, -4 }, { 31279, 10, -4 }, { 24136, 10, -4 }, { 10849, 10, -4 }, { -3698, 10, -4 }, { 13962, 10, -4 }, { 9304, 10, -4 }, { 1595, 10, -3 }, { 2568, 10, -3 }, { -23949, 10, -4 }, { -30894, 10, -4 }, { 19037, 10, -4 }, { -2482, 10, -3 }, { -38991, 10, -4 }, { -32901, 10, -4 }, { -39902, 10, -4 }, { 286, 10, -4 }, { 4803, 10, -4 }, { 171, 10, -4 }, { -3123, 10, -4 }, { -7867, 10, -4 }, { -4256, 10, -4 }, { 11166, 10, -4 }, { -17327, 10, -4 }, { -23612, 10, -4 }, { 15695, 10, -4 }, { 13861, 10, -4 }, { -9915, 10, -4 }, { -16522, 10, -4 }, { 20025, 10, -4 }, { 23489, 10, -4 }, { 22578, 10, -4 }, { 13641, 10, -4 }, { 39689, 10, -4 }, { 35555, 10, -4 }, { 14804, 10, -4 }, { -12328, 10, -4 }, { 4565, 10, -4 }, { -1508, 10, -4 }, { 23762, 10, -4 }, { 8238, 10, -4 }, { 9089, 10, -4 }, { 15132, 10, -4 }, { 31987, 10, -4 }, { 20258, 10, -4 }, { -19618, 10, -4 }, { -44503, 10, -4 }, { -33746, 10, -4 }, { -46143, 10, -4 }, { -6446, 10, -4 }, { -4295, 10, -4 }, { 9929, 10, -4 } }, z { { 17203, 10, -4 }, { 12518, 10, -4 }, { -14282, 10, -4 }, { 334, 10, -3 }, { 2157, 10, -4 }, { -10808, 10, -4 }, { -422, 10, -4 }, { 10944, 10, -4 }, { -4215, 10, -4 }, { 16283, 10, -4 }, { 15004, 10, -4 }, { -803, 10, -3 }, { 341, 10, -4 }, { -4002, 10, -4 }, { 18111, 10, -4 }, { 9716, 10, -4 }, { -4439, 10, -4 }, { -8792, 10, -4 }, { -3165, 10, -4 }, { 7296, 10, -4 }, { 6727, 10, -4 }, { -18901, 10, -4 }, { -6155, 10, -4 }, { -11386, 10, -4 }, { 10287, 10, -4 }, { 6041, 10, -4 }, { -2652, 10, -4 }, { 15518, 10, -4 }, { 5048, 10, -4 }, { -12685, 10, -4 }, { -4969, 10, -4 }, { -1373, 10, -3 }, { -27901, 10, -4 }, { 14668, 10, -4 }, { 15889, 10, -4 }, { -9345, 10, -4 }, { -7771, 10, -4 }, { 21346, 10, -4 }, { 21427, 10, -4 }, { 25949, 10, -4 }, { 11422, 10, -4 }, { -3109, 10, -4 }, { -18841, 10, -4 }, { -10209, 10, -4 }, { 4936, 10, -4 }, { 819, 10, -4 }, { -3147, 10, -4 }, { 13725, 10, -4 }, { 28833, 10, -4 }, { -2383, 10, -4 }, { -18565, 10, -4 }, { -17503, 10, -4 }, { 5865, 10, -4 }, { 172, 10, -3 }, { 17416, 10, -4 }, { -23639, 10, -4 }, { -2107, 10, -3 }, { -23768, 10, -4 }, { -2175, 10, -3 }, { 16813, 10, -4 }, { 26036, 10, -4 }, { 12009, 10, -4 }, { -19584, 10, -4 }, { -5876, 10, -4 }, { -21455, 10, -4 }, { -3288, 10, -3 }, { -28789, 10, -4 }, { -33056, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0355734500000001" }, { 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 { 724524, 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 { 50822, 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 { "11112662 9 18272661138442755038", "12156800 1 17031966840593682238", "12355185 1 17275100682490765121", "12422481 6 17894629279183501318", "12788726 201 17330857110440423316", "13165054 235 18270384066920577823", "1361 2 18410581669080273618", "14114206 34 16317278986569864916", "14117953 113 18266733593953381878", "14725015 67 15309550573913250800", "14790565 3 18412826910262392203", "14840074 17 18261399952824446716", "15001296 14 18337391659754491368", "15297060 5 18060127774403871762", "20737093 15 18196624399603720935", "20775438 99 17182465440360130693", "25019877 29 17417233339628322022", "3298306 158 18187655746557061528", "38695281 34 18410578417779331145", "46194498 28 18261949640857900373", "6287921 2 17912375229721645522" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65042, 10, -2 }, { 129, 10, -1 }, { 492, 10, -2 }, { 191, 10, -2 }, { 1375, 10, -2 }, { 301, 10, -2 }, { -35, 10, -2 }, { -518, 10, -2 }, { 118, 10, -2 }, { -466, 10, -2 }, { -129, 10, -2 }, { 9, 10, -1 }, { -4, 10, -2 }, { -103, 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 { 1338107, 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 { 3765, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 11, 86, 103, 33, 55, 150, 143, 52, 32, 20, 109, 2, 163, 92, 165, 97, 129, 30, 70, 42, 93, 22, 135, 36, 117, 24, 127, 29, 134, 85, 60, 10, 26, 159, 4, 141, 156, 169, 84, 89, 23, 136, 131, 72, 119, 88, 37, 28, 38, 58, 96, 139, 83, 87, 35, 41, 34, 104, 57, 78, 151, 67, 7, 44, 155, 6, 79, 3, 71, 76, 124, 51, 147, 154, 166, 31, 69, 61, 100, 110, 65, 121, 56, 40, 146, 116, 95, 153, 75, 122, 137, 80, 126, 50, 115, 162, 15, 63, 47, 53, 81, 161, 94, 107, 39, 142, 49, 148, 168, 118, 114, 73, 125, 113, 54, 74, 98, 5, 112, 145, 48, 111, 108, 62, 120, 158, 133, 123, 43, 152, 90, 46, 130, 66, 167, 27, 9, 105, 160, 45, 164, 19, 25, 14, 144, 102, 68, 101, 18, 8, 91, 149, 82, 157, 138, 106, 128, 21, 140, 59, 132, 12, 13, 64, 17, 16, 99 } } } } }, 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 { "37", "1 -0.08", "10 0.27", "11 0.18", "12 0.06", "13 0.27", "14 0.27", "15 0.28", "16 0.2", "17 0.57", "18 0.44", "19 -0.14", "2 -0.36", "20 0.08", "23 0.08", "24 -0.15", "25 -0.15", "26 0.04", "27 0.23", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.57", "5 -0.81", "52 0.37", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "4 8 9 11 12 hydrophobe", "5 1 7 16 26 27 rings", "6 19 20 23 24 25 28 rings", "6 26 27 29 30 31 32 rings" } } }, count { heavy-atom 33, 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 4 } } }