PC-Compounds ::= { { id { id cid 70025709 }, 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 }, element { 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 16, 17, 17, 19, 20, 22, 31, 14, 15, 18, 26, 27, 58, 25, 30, 26, 30, 10, 11, 12, 13, 14, 37, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 45, 46, 47, 48, 49, 50, 19, 51, 52, 53, 54, 21, 22, 23, 55, 24, 25, 26, 25, 56, 28, 29, 57, 32, 33, 59, 60, 61, 62, 63, 64, 65, 34, 66, 35, 67, 36, 68, 36, 69, 70 }, order { single, single, double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 27, above 6, top 28, bottom 29, below 57, 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, 69, 70 }, conformers { { x { { 80178, 10, -4 }, { 84509, 10, -4 }, { 4766, 10, -4 }, { 1549, 10, -3 }, { 30691, 10, -4 }, { -38134, 10, -4 }, { -21041, 10, -4 }, { -38636, 10, -4 }, { 5198, 10, -3 }, { 37652, 10, -4 }, { 51498, 10, -4 }, { 56875, 10, -4 }, { 61668, 10, -4 }, { 31011, 10, -4 }, { 44219, 10, -4 }, { 7116, 10, -3 }, { 76289, 10, -4 }, { 23771, 10, -4 }, { 8706, 10, -4 }, { -1597, 10, -4 }, { -13573, 10, -4 }, { 3779, 10, -4 }, { -20156, 10, -4 }, { -2829, 10, -4 }, { -14828, 10, -4 }, { -32153, 10, -4 }, { -50408, 10, -4 }, { -62119, 10, -4 }, { -51126, 10, -4 }, { -32606, 10, -4 }, { 20309, 10, -4 }, { -614, 10, -2 }, { -73628, 10, -4 }, { -72193, 10, -4 }, { -84421, 10, -4 }, { -83703, 10, -4 }, { 31396, 10, -4 }, { 37742, 10, -4 }, { 6159, 10, -3 }, { 46384, 10, -4 }, { 56434, 10, -4 }, { 50393, 10, -4 }, { 60425, 10, -4 }, { 59573, 10, -4 }, { 2086, 10, -3 }, { 3621, 10, -3 }, { 50071, 10, -4 }, { 43642, 10, -4 }, { 71726, 10, -4 }, { 75082, 10, -4 }, { 27105, 10, -4 }, { 25981, 10, -4 }, { 5522, 10, -4 }, { 3759, 10, -4 }, { -17503, 10, -4 }, { 971, 10, -4 }, { -50509, 10, -4 }, { -3559, 10, -3 }, { -51061, 10, -4 }, { -42572, 10, -4 }, { -60285, 10, -4 }, { -37563, 10, -4 }, { 13439, 10, -4 }, { 22733, 10, -4 }, { 29675, 10, -4 }, { -52699, 10, -4 }, { -74317, 10, -4 }, { -71657, 10, -4 }, { -93386, 10, -4 }, { -92111, 10, -4 } }, y { { -771, 10, -3 }, { 14118, 10, -4 }, { 14277, 10, -4 }, { -11359, 10, -4 }, { 14292, 10, -4 }, { 8743, 10, -4 }, { -28802, 10, -4 }, { -14337, 10, -4 }, { -1937, 10, -4 }, { -405, 10, -4 }, { 1008, 10, -4 }, { -16224, 10, -4 }, { 7455, 10, -4 }, { 12796, 10, -4 }, { 14057, 10, -4 }, { -18165, 10, -4 }, { 5018, 10, -4 }, { 26623, 10, -4 }, { 24841, 10, -4 }, { 3601, 10, -4 }, { 5572, 10, -4 }, { -9193, 10, -4 }, { -5332, 10, -4 }, { -19986, 10, -4 }, { -18302, 10, -4 }, { -4045, 10, -4 }, { 10865, 10, -4 }, { 6785, 10, -4 }, { 25419, 10, -4 }, { -2625, 10, -3 }, { -24776, 10, -4 }, { 8298, 10, -4 }, { 151, 10, -3 }, { 4537, 10, -4 }, { -2252, 10, -4 }, { -739, 10, -4 }, { -868, 10, -3 }, { -1221, 10, -4 }, { 1471, 10, -4 }, { -7259, 10, -4 }, { -18148, 10, -4 }, { -23664, 10, -4 }, { 6449, 10, -4 }, { 17913, 10, -4 }, { 12617, 10, -4 }, { 21213, 10, -4 }, { 22687, 10, -4 }, { 14731, 10, -4 }, { -18912, 10, -4 }, { -27567, 10, -4 }, { 35209, 10, -4 }, { 28963, 10, -4 }, { 23326, 10, -4 }, { 33967, 10, -4 }, { 15678, 10, -4 }, { -30156, 10, -4 }, { 4791, 10, -4 }, { 15722, 10, -4 }, { 32317, 10, -4 }, { 27946, 10, -4 }, { 27301, 10, -4 }, { -3475, 10, -3 }, { -31384, 10, -4 }, { -28503, 10, -4 }, { -2465, 10, -3 }, { 12555, 10, -4 }, { 295, 10, -4 }, { 5757, 10, -4 }, { -6354, 10, -4 }, { -3658, 10, -4 } }, z { { -8015, 10, -4 }, { -11269, 10, -4 }, { 18506, 10, -4 }, { 20206, 10, -4 }, { 7111, 10, -4 }, { -8195, 10, -4 }, { -4871, 10, -4 }, { -12735, 10, -4 }, { -5832, 10, -4 }, { -11471, 10, -4 }, { 936, 10, -3 }, { -8589, 10, -4 }, { -13165, 10, -4 }, { -748, 10, -3 }, { 1278, 10, -3 }, { -3918, 10, -4 }, { -10387, 10, -4 }, { 10855, 10, -4 }, { 9847, 10, -4 }, { 12728, 10, -4 }, { 5925, 10, -4 }, { 13588, 10, -4 }, { -22, 10, -4 }, { 7648, 10, -4 }, { 78, 10, -3 }, { -6963, 10, -4 }, { -15149, 10, -4 }, { -6471, 10, -4 }, { -19722, 10, -4 }, { -1132, 10, -3 }, { 2062, 10, -3 }, { 7378, 10, -4 }, { -12322, 10, -4 }, { 15374, 10, -4 }, { -4328, 10, -4 }, { 9521, 10, -4 }, { -7845, 10, -4 }, { -22415, 10, -4 }, { 13615, 10, -4 }, { 14474, 10, -4 }, { -19394, 10, -4 }, { -3804, 10, -4 }, { -24026, 10, -4 }, { -10685, 10, -4 }, { -11589, 10, -4 }, { -12226, 10, -4 }, { 9372, 10, -4 }, { 23717, 10, -4 }, { 6993, 10, -4 }, { -7937, 10, -4 }, { 4899, 10, -4 }, { 21355, 10, -4 }, { -533, 10, -4 }, { 13365, 10, -4 }, { 5441, 10, -4 }, { 804, 10, -3 }, { -24304, 10, -4 }, { -1313, 10, -4 }, { -11199, 10, -4 }, { -26087, 10, -4 }, { -2543, 10, -3 }, { -15848, 10, -4 }, { 26014, 10, -4 }, { 10608, 10, -4 }, { 26292, 10, -4 }, { 12286, 10, -4 }, { -23099, 10, -4 }, { 26153, 10, -4 }, { -8884, 10, -4 }, { 15745, 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 "042C81ED00000003" }, { 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 { 125365, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61076, 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 { "10483366 6 18273216387087414562", "10670039 82 18188204313150760389", "10674148 151 17275387590637735889", "13811026 1 18131346462412377840", "14117953 113 17346607374164135428", "1454969 45 10953462929246641899", "14955137 171 17967534618921508141", "15183329 4 18201718448841931085", "15274700 21 17750522939179061379", "15475509 8 17846779602837408337", "15728490 51 12973893632586851161", "16090146 7 17632307782571868603", "16628084 112 18195528095203742394", "18608769 82 18040442122177306323", "19611394 137 16878805897531618945", "19841028 212 15051465855757323540", "20105231 36 18410013252272086587", "20465049 17 18408039615476762961", "20737093 133 10445059769751688242", "21458453 9 11242550945732145325", "21781051 124 18040722484709937171", "21792961 116 18260834756856408930", "22224240 67 11241972585567979416", "23559900 14 18059005202822272936", "249057 3 18201720673445034639", "335352 9 18201441397634017229", "3459 83 17846500335526667609", "4098825 35 18261116334975767956", "4149490 64 11671197779673506839", "4325135 7 15068624898808323801", "437795 51 18113621162209622179", "4394409 98 17918277558320971982", "444735 79 8286203850870927444", "504579 68 17988343950740635085", "563151 40 18187365467478241067", "6081469 158 13758081766624843572", "6126387 218 14333125256455342626", "613672 6 17274837865083856372", "6523845 18 17095521816038532655", "6698420 124 17988648510665570723", "6703917 75 17313395512802672499", "9689198 14 16950282901193384565" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69746, 10, -2 }, { 2487, 10, -2 }, { 263, 10, -2 }, { 184, 10, -2 }, { 28, 10, -1 }, { 48, 10, -2 }, { 32, 10, -2 }, { -325, 10, -2 }, { -865, 10, -2 }, { -66, 10, -2 }, { 11, 10, -2 }, { 25, 10, -2 }, { -19, 10, -2 }, { 41, 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 { 1504068, 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 { 3786, 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 { 3, 7, 24, 35, 70, 11, 25, 106, 71, 136, 5, 148, 33, 30, 84, 126, 137, 151, 29, 83, 37, 129, 111, 75, 100, 78, 58, 145, 31, 64, 19, 103, 79, 104, 20, 77, 40, 140, 12, 153, 85, 60, 116, 98, 32, 124, 61, 47, 113, 105, 91, 59, 149, 67, 147, 90, 121, 108, 14, 117, 96, 54, 131, 123, 92, 139, 130, 65, 53, 8, 152, 89, 144, 133, 142, 82, 76, 122, 74, 125, 69, 81, 109, 107, 48, 72, 57, 128, 143, 101, 150, 16, 28, 66, 118, 68, 146, 132, 127, 95, 119, 99, 93, 49, 135, 134, 120, 9, 94, 86, 50, 88, 46, 17, 138, 45, 36, 51, 114, 39, 141, 115, 43, 110, 22, 87, 18, 2, 80, 34, 4, 56, 62, 63, 21, 26, 6, 15, 38, 41, 1, 10, 102, 97, 55, 13, 44, 42, 23, 27, 52, 112, 73 } } } } }, 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 { "39", "1 -0.43", "13 0.06", "14 0.27", "15 0.27", "16 0.28", "17 0.66", "18 0.27", "19 0.28", "2 -0.57", "20 0.08", "21 -0.15", "22 0.08", "24 -0.15", "25 0.31", "26 0.41", "27 0.51", "28 -0.14", "3 -0.36", "30 0.47", "31 0.28", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.36", "5 -0.81", "55 0.15", "56 0.15", "58 0.4", "6 -0.87", "62 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.62", "70 0.15", "8 -0.62" } }, { 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 { 98, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "3 6 8 26 cation", "3 7 8 30 cation", "6 1 9 12 13 16 17 rings", "6 20 21 22 23 24 25 rings", "6 28 32 33 34 35 36 rings", "6 5 9 10 11 14 15 rings", "6 7 8 23 25 26 30 rings" } } }, count { heavy-atom 36, 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 6 } } }