PC-Compounds ::= { { id { id cid 70706224 }, 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 }, element { 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, 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, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 13, 16, 8, 10, 12, 9, 11, 13, 16, 21, 43, 25, 28, 9, 30, 31, 32, 33, 15, 16, 34, 14, 35, 36, 13, 17, 37, 38, 18, 19, 20, 39, 40, 22, 41, 23, 42, 44, 45, 46, 25, 47, 48, 24, 49, 24, 50, 51, 26, 27, 52, 29, 53, 29, 54, 55 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 15, bottom 16, below 34, parity any, 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 }, conformers { { x { { 22027, 10, -4 }, { 44978, 10, -4 }, { -3907, 10, -4 }, { 11129, 10, -4 }, { 36541, 10, -4 }, { -2184, 10, -3 }, { -38655, 10, -4 }, { 12664, 10, -4 }, { 24843, 10, -4 }, { -2382, 10, -4 }, { 49326, 10, -4 }, { 2217, 10, -3 }, { 35749, 10, -4 }, { 55691, 10, -4 }, { -10242, 10, -4 }, { -9143, 10, -4 }, { 69024, 10, -4 }, { -9768, 10, -4 }, { -17971, 10, -4 }, { 74833, 10, -4 }, { -30552, 10, -4 }, { -17024, 10, -4 }, { -25227, 10, -4 }, { -24754, 10, -4 }, { -39641, 10, -4 }, { -48396, 10, -4 }, { -56671, 10, -4 }, { -46856, 10, -4 }, { -55948, 10, -4 }, { 3963, 10, -4 }, { 13881, 10, -4 }, { 26382, 10, -4 }, { 23678, 10, -4 }, { -198, 10, -3 }, { 56118, 10, -4 }, { 47865, 10, -4 }, { 57205, 10, -4 }, { 48776, 10, -4 }, { 67596, 10, -4 }, { 7617, 10, -3 }, { -3766, 10, -4 }, { -18544, 10, -4 }, { -25315, 10, -4 }, { 68047, 10, -4 }, { 84363, 10, -4 }, { 76637, 10, -4 }, { -24448, 10, -4 }, { -36518, 10, -4 }, { -16651, 10, -4 }, { -31236, 10, -4 }, { -30401, 10, -4 }, { -48927, 10, -4 }, { -63671, 10, -4 }, { -45902, 10, -4 }, { -623, 10, -2 } }, y { { -15517, 10, -4 }, { -15492, 10, -4 }, { 14723, 10, -4 }, { -7073, 10, -4 }, { -231, 10, -4 }, { 2855, 10, -4 }, { 29056, 10, -4 }, { -1883, 10, -4 }, { 7065, 10, -4 }, { -941, 10, -3 }, { 2983, 10, -4 }, { -10817, 10, -4 }, { -905, 10, -3 }, { 15462, 10, -4 }, { -1831, 10, -3 }, { 4106, 10, -4 }, { 19039, 10, -4 }, { -32168, 10, -4 }, { -12666, 10, -4 }, { 31843, 10, -4 }, { 14117, 10, -4 }, { -40383, 10, -4 }, { -20879, 10, -4 }, { -34738, 10, -4 }, { 1685, 10, -3 }, { 6979, 10, -4 }, { 982, 10, -3 }, { 31454, 10, -4 }, { 22268, 10, -4 }, { 3828, 10, -4 }, { -10484, 10, -4 }, { 10468, 10, -4 }, { 15844, 10, -4 }, { -14102, 10, -4 }, { -5507, 10, -4 }, { 4123, 10, -4 }, { 13975, 10, -4 }, { 23922, 10, -4 }, { 20309, 10, -4 }, { 10846, 10, -4 }, { -36679, 10, -4 }, { -1942, 10, -4 }, { -6375, 10, -4 }, { 4029, 10, -3 }, { 34206, 10, -4 }, { 30816, 10, -4 }, { 2294, 10, -3 }, { 11836, 10, -4 }, { -51173, 10, -4 }, { -16487, 10, -4 }, { -41133, 10, -4 }, { -2697, 10, -4 }, { 2349, 10, -4 }, { 41304, 10, -4 }, { 247, 10, -2 } }, z { { 2357, 10, -3 }, { 10693, 10, -4 }, { 8178, 10, -4 }, { 4702, 10, -4 }, { -486, 10, -3 }, { 16959, 10, -4 }, { 2071, 10, -4 }, { -8786, 10, -4 }, { -9455, 10, -4 }, { 9528, 10, -4 }, { -10983, 10, -4 }, { 12248, 10, -4 }, { 5836, 10, -4 }, { -4955, 10, -4 }, { 184, 10, -4 }, { 11495, 10, -4 }, { -11561, 10, -4 }, { 1703, 10, -4 }, { -9962, 10, -4 }, { -5767, 10, -4 }, { 1943, 10, -3 }, { -6926, 10, -4 }, { -1859, 10, -3 }, { -17073, 10, -4 }, { 7798, 10, -4 }, { 3565, 10, -4 }, { -7242, 10, -4 }, { -8405, 10, -4 }, { -13398, 10, -4 }, { -1208, 10, -3 }, { -15484, 10, -4 }, { -19748, 10, -4 }, { -2998, 10, -4 }, { 19448, 10, -4 }, { -9563, 10, -4 }, { -21785, 10, -4 }, { 5812, 10, -4 }, { -5961, 10, -4 }, { -22355, 10, -4 }, { -10164, 10, -4 }, { 956, 10, -3 }, { -11556, 10, -4 }, { 19403, 10, -4 }, { -7325, 10, -4 }, { -10602, 10, -4 }, { 4981, 10, -4 }, { 21661, 10, -4 }, { 28329, 10, -4 }, { -5747, 10, -4 }, { -265, 10, -2 }, { -23794, 10, -4 }, { 8439, 10, -4 }, { -1086, 10, -3 }, { -12853, 10, -4 }, { -21837, 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 "0436E43000000002" }, { 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 { 611634, 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 { 45682, 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 { "10674148 151 15554448453816473835", "11200772 71 18341047527194835484", "11227688 84 13901094157396887196", "11961588 58 18343021094922308168", "12788726 201 18268141136188393159", "12895836 83 18410292518902020269", "12895837 130 18189343527408501068", "13149001 5 17703494580611323329", "13583140 156 18041574610479526865", "13690498 29 17843962786864628095", "13692115 27 17557133219187975423", "13911987 19 18343302527192328801", "14251757 5 18201154468355153223", "14790565 3 18338514119271424885", "15463212 79 18410288116803316667", "16752209 62 18271793649475589267", "19427546 20 18269558415176184774", "20197701 30 18198895916942633583", "20511986 3 18187078455997969752", "21033648 144 17968381148174579429", "21756936 100 18113906004345324730", "23559900 14 17489306434112796576", "249057 3 18340772529873293446", "25147074 1 18261944224587914962", "255183 451 17194873901990826263", "2838139 119 17897162429757949453", "4015057 19 16845301518589421096", "437795 70 17201895211741699223", "44249763 50 18200025274509282448", "53917941 68 18409732902017157286", "563151 74 17022618654778146536", "563151 97 18335702810406144654", "6034566 193 18334576845283417511", "7237137 82 18272650198997521479" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55927, 10, -2 }, { 1472, 10, -2 }, { 43, 10, -1 }, { 177, 10, -2 }, { 206, 10, -1 }, { 171, 10, -2 }, { -38, 10, -2 }, { -1742, 10, -2 }, { 557, 10, -2 }, { -352, 10, -2 }, { 15, 10, -1 }, { -53, 10, -2 }, { 35, 10, -2 }, { -229, 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 { 1179267, 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 { 3105, 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 { 2, 93, 25, 86, 33, 40, 69, 113, 102, 131, 10, 80, 108, 92, 134, 111, 141, 95, 138, 128, 53, 18, 133, 72, 62, 136, 43, 48, 8, 21, 26, 45, 122, 104, 114, 123, 87, 129, 49, 7, 20, 135, 36, 39, 56, 51, 59, 112, 120, 42, 29, 115, 75, 54, 13, 67, 110, 71, 109, 23, 65, 118, 22, 107, 60, 12, 5, 30, 100, 78, 57, 64, 98, 105, 74, 91, 82, 125, 89, 132, 38, 106, 4, 55, 31, 9, 117, 85, 77, 130, 58, 142, 79, 99, 52, 140, 28, 27, 73, 121, 94, 6, 124, 16, 81, 127, 1, 41, 37, 84, 119, 14, 50, 68, 97, 126, 90, 83, 11, 101, 66, 35, 3, 61, 137, 46, 88, 19, 44, 15, 34, 76, 32, 116, 70, 139, 47, 103, 96, 63, 17, 24 } } } } }, 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 { "36", "1 -0.57", "10 0.5", "11 0.3", "12 0.63", "13 0.63", "15 -0.14", "16 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "21 0.44", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.17", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.57", "4 -0.66", "41 0.15", "42 0.15", "43 0.37", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.73", "7 -0.62", "8 0.3", "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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 6 donor", "1 7 acceptor", "6 15 18 19 22 23 24 rings", "6 4 5 8 9 12 13 rings", "6 7 25 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }