PC-Compounds ::= { { id { id cid 51751395 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28 }, aid2 { 9, 19, 27, 16, 6, 10, 16, 7, 9, 30, 8, 9, 29, 11, 12, 13, 14, 15, 19, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 17, 21, 20, 42, 22, 18, 43, 20, 23, 24, 44, 45, 46, 47, 25, 28, 48, 49, 50, 26, 51, 52, 53, 54, 27, 55, 56, 57, 58 }, order { double, single, single, double, single, single, 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, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 8, below 29, 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 }, conformers { { x { { -2016, 10, -3 }, { 2516, 10, -3 }, { -1037, 10, -4 }, { -988, 10, -4 }, { -27523, 10, -4 }, { -5768, 10, -4 }, { -40192, 10, -4 }, { 4752, 10, -4 }, { -18492, 10, -4 }, { 894, 10, -3 }, { -47574, 10, -4 }, { -48577, 10, -4 }, { -37696, 10, -4 }, { 14201, 10, -4 }, { 4922, 10, -4 }, { -514, 10, -3 }, { 23818, 10, -4 }, { 23989, 10, -4 }, { 22915, 10, -4 }, { 14541, 10, -4 }, { 14216, 10, -4 }, { -15274, 10, -4 }, { 34274, 10, -4 }, { 34435, 10, -4 }, { -2962, 10, -3 }, { 44398, 10, -4 }, { 38256, 10, -4 }, { -10778, 10, -4 }, { -8618, 10, -4 }, { -2507, 10, -3 }, { 8499, 10, -4 }, { 6623, 10, -4 }, { -57269, 10, -4 }, { -49374, 10, -4 }, { -41717, 10, -4 }, { -58533, 10, -4 }, { -49993, 10, -4 }, { -4417, 10, -3 }, { -47073, 10, -4 }, { -30874, 10, -4 }, { -33359, 10, -4 }, { -2137, 10, -4 }, { 31206, 10, -4 }, { 14594, 10, -4 }, { 12325, 10, -4 }, { 6607, 10, -4 }, { 23899, 10, -4 }, { 43363, 10, -4 }, { 36817, 10, -4 }, { 30639, 10, -4 }, { 3553, 10, -3 }, { -31751, 10, -4 }, { -36273, 10, -4 }, { -32087, 10, -4 }, { 54754, 10, -4 }, { 4163, 10, -3 }, { -186, 10, -4 }, { -17683, 10, -4 } }, y { { 2752, 10, -4 }, { -18831, 10, -4 }, { -36388, 10, -4 }, { -13329, 10, -4 }, { 8843, 10, -4 }, { -1466, 10, -4 }, { 14559, 10, -4 }, { 9363, 10, -4 }, { 3372, 10, -4 }, { -10849, 10, -4 }, { 19629, 10, -4 }, { 3802, 10, -4 }, { 26243, 10, -4 }, { 964, 10, -3 }, { 19184, 10, -4 }, { -26415, 10, -4 }, { 19737, 10, -4 }, { 29557, 10, -4 }, { -10841, 10, -4 }, { 29281, 10, -4 }, { -768, 10, -4 }, { -28343, 10, -4 }, { 40349, 10, -4 }, { -4248, 10, -4 }, { -28686, 10, -4 }, { -8456, 10, -4 }, { -17321, 10, -4 }, { -3037, 10, -3 }, { -4251, 10, -4 }, { 9089, 10, -4 }, { -19133, 10, -4 }, { -198, 10, -3 }, { 24015, 10, -4 }, { 11488, 10, -4 }, { 2728, 10, -3 }, { 7675, 10, -4 }, { -4916, 10, -4 }, { 267, 10, -4 }, { 31416, 10, -4 }, { 33597, 10, -4 }, { 23097, 10, -4 }, { 19418, 10, -4 }, { 19978, 10, -4 }, { 36855, 10, -4 }, { -10812, 10, -4 }, { 1647, 10, -4 }, { -116, 10, -3 }, { 37046, 10, -4 }, { 43009, 10, -4 }, { 4947, 10, -3 }, { 2733, 10, -4 }, { -21164, 10, -4 }, { -2682, 10, -3 }, { -38485, 10, -4 }, { -5396, 10, -4 }, { -23088, 10, -4 }, { -30447, 10, -4 }, { -32133, 10, -4 } }, z { { 17153, 10, -4 }, { -659, 10, -4 }, { 8672, 10, -4 }, { 5224, 10, -4 }, { -4019, 10, -4 }, { -1863, 10, -4 }, { -58, 10, -4 }, { -2455, 10, -4 }, { 4988, 10, -4 }, { 15592, 10, -4 }, { -125, 10, -2 }, { 6925, 10, -4 }, { 9549, 10, -4 }, { -12712, 10, -4 }, { 7449, 10, -4 }, { 2717, 10, -4 }, { -13065, 10, -4 }, { -316, 10, -3 }, { 10103, 10, -4 }, { 7098, 10, -4 }, { -23424, 10, -4 }, { -8002, 10, -4 }, { -353, 10, -3 }, { 13715, 10, -4 }, { -3913, 10, -4 }, { 4585, 10, -4 }, { -3954, 10, -4 }, { -20457, 10, -4 }, { -12049, 10, -4 }, { -13876, 10, -4 }, { 22785, 10, -4 }, { 21525, 10, -4 }, { -989, 10, -3 }, { -19618, 10, -4 }, { -17729, 10, -4 }, { 9399, 10, -4 }, { 438, 10, -4 }, { 16291, 10, -4 }, { 11898, 10, -4 }, { 5122, 10, -4 }, { 19089, 10, -4 }, { 15678, 10, -4 }, { -21042, 10, -4 }, { 14892, 10, -4 }, { -19673, 10, -4 }, { -30923, 10, -4 }, { -28543, 10, -4 }, { 1597, 10, -4 }, { -13846, 10, -4 }, { 1325, 10, -4 }, { 2189, 10, -3 }, { 3714, 10, -4 }, { -12404, 10, -4 }, { 3, 10, -2 }, { 4258, 10, -4 }, { -12442, 10, -4 }, { -22786, 10, -4 }, { -28638, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315A9E300000002" }, { 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 { 785246, 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 { 35522, 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 { "10006869 2 18268435822937680339", "1100329 8 18409446981881170818", "11578080 2 17344620672131603658", "12788726 201 17981040031550009679", "12930653 34 17977946018735871144", "13134695 92 17899402100530879397", "13140716 1 18335426776788689481", "133893 2 17533195687124703440", "13583140 156 18115041816868095969", "14790565 3 18266745684075888440", "14955137 171 18263935340601849170", "1601671 61 18117838793912669401", "16945 1 17532662230273801992", "17349148 13 17775567507382154801", "17980427 23 18197191820111616162", "18681886 176 18340197497448654145", "20600515 1 18200032833408837984", "20691752 17 16878491445341893328", "20739085 24 17764037869707895457", "20905425 154 17980205502134947902", "21033648 29 17914875578912942865", "21421861 104 18122349239844692314", "22121540 332 17170368759502574908", "22393880 68 18197792204868614556", "23558518 356 18117548741954977154", "23559900 14 18273218591054172006", "23566358 2 18269275844687174238", "266924 87 17833263499591571060", "3060560 45 18267294335824179267", "3178227 256 18337121059967251425", "350125 39 18335706082854381723", "5895379 119 18201723967695460958", "59554788 248 18270136668404257763", "6443956 14 18120657920330682204", "7164475 11 18197207264418704919", "7832392 63 18410287017365529050" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54866, 10, -2 }, { 766, 10, -2 }, { 468, 10, -2 }, { 162, 10, -2 }, { 447, 10, -2 }, { 1, 10, -2 }, { 48, 10, -2 }, { 375, 10, -2 }, { -3, 10, -1 }, { -48, 10, -2 }, { 6, 10, -1 }, { -15, 10, -2 }, { -33, 10, -2 }, { -111, 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 { 1153862, 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 { 311, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 34, 55, 72, 40, 50, 1, 127, 75, 45, 101, 81, 5, 58, 35, 89, 77, 64, 109, 124, 71, 36, 129, 56, 49, 123, 10, 120, 15, 11, 48, 126, 99, 37, 52, 132, 94, 122, 42, 28, 103, 83, 92, 18, 23, 16, 43, 74, 19, 59, 63, 38, 87, 60, 53, 62, 134, 91, 113, 54, 22, 3, 125, 57, 76, 39, 106, 66, 73, 65, 98, 111, 9, 131, 17, 32, 68, 118, 79, 7, 133, 116, 84, 115, 85, 41, 82, 4, 93, 107, 70, 110, 100, 12, 46, 105, 119, 13, 30, 117, 86, 88, 61, 104, 102, 47, 44, 80, 69, 108, 14, 97, 114, 8, 51, 67, 25, 128, 78, 96, 130, 27, 121, 6, 21, 90, 31, 24, 29, 95, 112, 33, 26, 20 } } } } }, 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 { "34", "1 -0.57", "10 0.48", "14 -0.14", "15 -0.15", "16 0.62", "17 -0.15", "18 -0.14", "19 -0.04", "2 -0.28", "20 -0.15", "21 0.14", "22 -0.12", "23 0.14", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.01", "28 -0.3", "3 -0.57", "30 0.37", "4 -0.66", "42 0.15", "43 0.15", "44 0.15", "5 -0.73", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.5", "7 0.3", "8 -0.14", "9 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 { 9, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "4 7 11 12 13 hydrophobe", "5 2 19 24 26 27 rings", "6 8 14 15 17 18 20 rings" } } }, count { heavy-atom 28, 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 2 } } }