PC-Compounds ::= { { id { id cid 60193068 }, 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 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 15, 29, 21, 25, 20, 22, 9, 20, 43, 16, 19, 52, 17, 22, 26, 20, 27, 58, 10, 11, 32, 12, 33, 34, 13, 35, 36, 13, 37, 38, 39, 40, 15, 16, 18, 41, 17, 42, 44, 45, 46, 47, 48, 49, 50, 21, 23, 51, 53, 54, 24, 55, 56, 57, 25, 28, 30, 59, 60, 61, 28, 31, 62, 63, 64, 65, 31, 66, 67 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 15, top 18, bottom 16, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 17, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 23, bottom 21, below 51, 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, 64, 65, 66, 67 }, conformers { { x { { 3127, 10, -3 }, { 25258, 10, -4 }, { -35088, 10, -4 }, { 10953, 10, -4 }, { -51552, 10, -4 }, { 49699, 10, -4 }, { 17365, 10, -4 }, { -29757, 10, -4 }, { -62528, 10, -4 }, { -75792, 10, -4 }, { -64956, 10, -4 }, { -80554, 10, -4 }, { -73272, 10, -4 }, { 42838, 10, -4 }, { 32414, 10, -4 }, { 40892, 10, -4 }, { 18291, 10, -4 }, { 57072, 10, -4 }, { 47545, 10, -4 }, { -38379, 10, -4 }, { 33221, 10, -4 }, { 11387, 10, -4 }, { 57602, 10, -4 }, { 4713, 10, -4 }, { 11776, 10, -4 }, { 22529, 10, -4 }, { -15988, 10, -4 }, { -9092, 10, -4 }, { 26624, 10, -4 }, { 4654, 10, -4 }, { -9143, 10, -4 }, { -60344, 10, -4 }, { -74989, 10, -4 }, { -83036, 10, -4 }, { -70827, 10, -4 }, { -55751, 10, -4 }, { -78008, 10, -4 }, { -91427, 10, -4 }, { -80246, 10, -4 }, { -66751, 10, -4 }, { 41767, 10, -4 }, { 36036, 10, -4 }, { -53339, 10, -4 }, { 42942, 10, -4 }, { 30464, 10, -4 }, { 14446, 10, -4 }, { 11191, 10, -4 }, { 59157, 10, -4 }, { 58416, 10, -4 }, { 64617, 10, -4 }, { 49872, 10, -4 }, { 59447, 10, -4 }, { 29444, 10, -4 }, { 33061, 10, -4 }, { 56857, 10, -4 }, { 67894, 10, -4 }, { 55851, 10, -4 }, { -34119, 10, -4 }, { 19, 10, -1 }, { 19176, 10, -4 }, { 33456, 10, -4 }, { -13795, 10, -4 }, { 26978, 10, -4 }, { 16268, 10, -4 }, { 33105, 10, -4 }, { 9478, 10, -4 }, { -14447, 10, -4 } }, y { { -28809, 10, -4 }, { 16824, 10, -4 }, { -6415, 10, -4 }, { 2123, 10, -4 }, { 4264, 10, -4 }, { 9896, 10, -4 }, { -14011, 10, -4 }, { 11841, 10, -4 }, { -3971, 10, -4 }, { 3522, 10, -4 }, { -15669, 10, -4 }, { 2305, 10, -4 }, { -9766, 10, -4 }, { -11514, 10, -4 }, { -23022, 10, -4 }, { -1824, 10, -4 }, { -18653, 10, -4 }, { -17309, 10, -4 }, { 19585, 10, -4 }, { 2392, 10, -4 }, { 25259, 10, -4 }, { -2043, 10, -4 }, { 30941, 10, -4 }, { 6399, 10, -4 }, { 16378, 10, -4 }, { -22988, 10, -4 }, { 133, 10, -2 }, { 4832, 10, -4 }, { -42192, 10, -4 }, { 24958, 10, -4 }, { 23368, 10, -4 }, { -7516, 10, -4 }, { 13967, 10, -4 }, { -1442, 10, -4 }, { -23396, 10, -4 }, { -20317, 10, -4 }, { 11338, 10, -4 }, { 111, 10, -3 }, { -17135, 10, -4 }, { -6507, 10, -4 }, { -6076, 10, -4 }, { -30698, 10, -4 }, { 11363, 10, -4 }, { -7208, 10, -4 }, { 1339, 10, -4 }, { -11154, 10, -4 }, { -26957, 10, -4 }, { -22474, 10, -4 }, { -24509, 10, -4 }, { -9506, 10, -4 }, { 1486, 10, -3 }, { 694, 10, -3 }, { 2584, 10, -3 }, { 35318, 10, -4 }, { 38324, 10, -4 }, { 27173, 10, -4 }, { 36132, 10, -4 }, { 18455, 10, -4 }, { -3315, 10, -3 }, { -20013, 10, -4 }, { -22712, 10, -4 }, { -2978, 10, -4 }, { -46375, 10, -4 }, { -42796, 10, -4 }, { -48308, 10, -4 }, { 33074, 10, -4 }, { 30147, 10, -4 } }, z { { -16071, 10, -4 }, { 4598, 10, -4 }, { 11237, 10, -4 }, { 30908, 10, -4 }, { -983, 10, -4 }, { -1488, 10, -3 }, { 15213, 10, -4 }, { -2598, 10, -4 }, { 3451, 10, -4 }, { 3026, 10, -4 }, { -6, 10, -1 }, { -11439, 10, -4 }, { -17354, 10, -4 }, { -3021, 10, -4 }, { -3062, 10, -4 }, { -149, 10, -2 }, { 1258, 10, -4 }, { -3197, 10, -4 }, { -3985, 10, -4 }, { 3327, 10, -4 }, { -3761, 10, -4 }, { 1933, 10, -3 }, { -6125, 10, -4 }, { 9303, 10, -4 }, { 2417, 10, -4 }, { 25504, 10, -4 }, { -89, 10, -3 }, { 7733, 10, -4 }, { -1536, 10, -3 }, { -5998, 10, -4 }, { -7681, 10, -4 }, { 13581, 10, -4 }, { 6205, 10, -4 }, { 9602, 10, -4 }, { -882, 10, -4 }, { -967, 10, -3 }, { -17101, 10, -4 }, { -11919, 10, -4 }, { -21462, 10, -4 }, { -25541, 10, -4 }, { 6429, 10, -4 }, { 3898, 10, -4 }, { -8023, 10, -4 }, { -2424, 10, -3 }, { -1575, 10, -3 }, { -5696, 10, -4 }, { 577, 10, -4 }, { -12627, 10, -4 }, { 495, 10, -3 }, { -181, 10, -3 }, { 5629, 10, -4 }, { -14996, 10, -4 }, { -14041, 10, -4 }, { 592, 10, -4 }, { 1936, 10, -4 }, { -6153, 10, -4 }, { -15619, 10, -4 }, { -8975, 10, -4 }, { 23519, 10, -4 }, { 35477, 10, -4 }, { 25324, 10, -4 }, { 13543, 10, -4 }, { -25464, 10, -4 }, { -11944, 10, -4 }, { -9001, 10, -4 }, { -11355, 10, -4 }, { -14331, 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 "0396792C00000001" }, { 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 { 911255, 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 { 50795, 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 { "10319688 140 18341897346493809982", "10319926 262 15051736396195495173", "10462674 296 16830094491189592871", "10692045 39 10303819782774053661", "10693767 8 18409163303196275714", "11135609 187 18120942960384112308", "11408170 132 17750220440816984453", "12522641 33 18338234985732619412", "12661589 4 17059201713506731631", "12838863 1 18262798451155876394", "13150687 139 18337964475949275486", "13533116 47 18131350804661165841", "1361 2 18339650031110908132", "13782708 43 15052016775845262877", "15064981 113 17845640445453953781", "15183329 4 18410852158400818997", "15475509 35 17418085495013873707", "17492 54 18262820526633202062", "17492 89 17981048518469268694", "17909252 39 18340771442608127904", "19319366 153 17240758450499790899", "20567600 247 18202845457156375959", "20775438 99 18409731780978900422", "21033648 29 9439103331212717236", "21344244 246 18341340998907059302", "21641784 216 16298663902704251645", "23516275 137 17701851884512762207", "23522609 53 17773905067692734137", "23559900 14 18337951311795690473", "23569914 152 17616508689949577165", "238 59 18264225659886562036", "24771750 20 17319035105795764893", "255183 451 17842853122593800990", "27425 322 16082220782474400044", "3004659 81 18411411805313477603", "3633792 109 18410008811455140033", "3711267 37 12757965965074893631", "397830 11 11023814116215640109", "4093350 32 18413390938558755273", "46194498 28 18410011000848971238", "57359948 33 15792272827626395255", "5951187 136 11819290914039101898", "59682541 52 18410012122362871583", "59755656 215 18040713701517952141", "6669772 16 18113615733839834672" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59456, 10, -2 }, { 1821, 10, -2 }, { 365, 10, -2 }, { 186, 10, -2 }, { 4109, 10, -2 }, { 155, 10, -2 }, { 106, 10, -2 }, { 159, 10, -2 }, { -815, 10, -2 }, { -692, 10, -2 }, { -145, 10, -2 }, { -9, 10, -1 }, { 108, 10, -2 }, { -43, 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 { 122478, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3399, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 51, 74, 48, 67, 13, 55, 45, 70, 38, 16, 27, 17, 82, 22, 21, 60, 69, 59, 47, 42, 72, 53, 52, 81, 80, 61, 4, 75, 18, 41, 49, 25, 57, 73, 50, 19, 46, 63, 65, 2, 31, 44, 32, 14, 15, 84, 39, 8, 78, 66, 29, 24, 71, 83, 37, 86, 58, 6, 23, 3, 85, 35, 30, 36, 20, 9, 54, 26, 34, 5, 77, 28, 43, 64, 62, 33, 56, 7, 68, 11, 79, 76, 40, 12, 10 } } } } }, 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 { "30", "1 -0.56", "15 0.28", "16 0.27", "17 0.3", "19 0.27", "2 -0.36", "20 0.69", "21 0.28", "22 0.54", "24 0.09", "25 0.08", "26 0.3", "27 0.12", "28 -0.15", "29 0.28", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.57", "43 0.37", "5 -0.73", "52 0.36", "58 0.37", "6 -0.9", "62 0.15", "66 0.15", "67 0.15", "7 -0.66", "8 -0.55", "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 { 78, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "1 8 donor", "5 9 10 11 12 13 rings", "6 24 25 27 28 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }