PC-Compounds ::= { { id { id cid 71152164 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 41, 12, 20, 42, 20, 6, 7, 9, 21, 10, 12, 22, 8, 23, 24, 11, 25, 26, 14, 15, 13, 27, 28, 16, 29, 30, 31, 32, 33, 17, 34, 18, 35, 20, 36, 37, 19, 38, 19, 39, 40 }, order { single, single, double, single, single, double, single, 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, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 10, bottom 12, below 22, 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 }, conformers { { x { { 44376, 10, -4 }, { 36789, 10, -4 }, { -64872, 10, -4 }, { -56389, 10, -4 }, { 9527, 10, -4 }, { 20803, 10, -4 }, { -4433, 10, -4 }, { -16027, 10, -4 }, { 11818, 10, -4 }, { 1912, 10, -3 }, { -298, 10, -2 }, { 34566, 10, -4 }, { 18844, 10, -4 }, { 7944, 10, -4 }, { 1779, 10, -3 }, { -41318, 10, -4 }, { 10042, 10, -4 }, { 19887, 10, -4 }, { 16014, 10, -4 }, { -54679, 10, -4 }, { 9646, 10, -4 }, { 209, 10, -2 }, { -4885, 10, -4 }, { -6058, 10, -4 }, { -15529, 10, -4 }, { -15217, 10, -4 }, { 2749, 10, -3 }, { 10124, 10, -4 }, { -31215, 10, -4 }, { -30076, 10, -4 }, { 28042, 10, -4 }, { 17843, 10, -4 }, { 10355, 10, -4 }, { 3347, 10, -4 }, { 20695, 10, -4 }, { -39895, 10, -4 }, { -41596, 10, -4 }, { 7037, 10, -4 }, { 24473, 10, -4 }, { 17636, 10, -4 }, { 53198, 10, -4 }, { -73579, 10, -4 } }, y { { -11476, 10, -4 }, { -7138, 10, -4 }, { 3919, 10, -4 }, { -10354, 10, -4 }, { -5604, 10, -4 }, { -13894, 10, -4 }, { -9379, 10, -4 }, { -2478, 10, -4 }, { 943, 10, -3 }, { -29232, 10, -4 }, { -6443, 10, -4 }, { -10376, 10, -4 }, { -3504, 10, -3 }, { 17919, 10, -4 }, { 14689, 10, -4 }, { 1011, 10, -4 }, { 31667, 10, -4 }, { 28435, 10, -4 }, { 36924, 10, -4 }, { -2581, 10, -4 }, { -8098, 10, -4 }, { -11529, 10, -4 }, { -6883, 10, -4 }, { -20168, 10, -4 }, { -4815, 10, -4 }, { 8384, 10, -4 }, { -33939, 10, -4 }, { -32364, 10, -4 }, { -17253, 10, -4 }, { -4521, 10, -4 }, { -32834, 10, -4 }, { -45934, 10, -4 }, { -31219, 10, -4 }, { 13968, 10, -4 }, { 8566, 10, -4 }, { 11817, 10, -4 }, { -1496, 10, -4 }, { 38275, 10, -4 }, { 32544, 10, -4 }, { 47629, 10, -4 }, { -931, 10, -3 }, { 1612, 10, -4 } }, z { { 8769, 10, -4 }, { -12159, 10, -4 }, { -4957, 10, -4 }, { 10536, 10, -4 }, { -1914, 10, -4 }, { 5035, 10, -4 }, { 3827, 10, -4 }, { -3511, 10, -4 }, { -726, 10, -4 }, { 4278, 10, -4 }, { 1895, 10, -4 }, { -563, 10, -4 }, { -9809, 10, -4 }, { -11094, 10, -4 }, { 10729, 10, -4 }, { -4847, 10, -4 }, { -10007, 10, -4 }, { 11818, 10, -4 }, { 145, 10, -3 }, { 1249, 10, -4 }, { -12612, 10, -4 }, { 15744, 10, -4 }, { 14505, 10, -4 }, { 2976, 10, -4 }, { -14214, 10, -4 }, { -2469, 10, -4 }, { 9611, 10, -4 }, { 9679, 10, -4 }, { 65, 10, -3 }, { 12698, 10, -4 }, { -15297, 10, -4 }, { -9305, 10, -4 }, { -15549, 10, -4 }, { -20114, 10, -4 }, { 19187, 10, -4 }, { -3746, 10, -4 }, { -15506, 10, -4 }, { -18085, 10, -4 }, { 20766, 10, -4 }, { 2303, 10, -4 }, { 5066, 10, -4 }, { -1071, 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 "043DB22400000001" }, { 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 { 385719, 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 { 40714, 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 { "11405975 8 18410016563733751635", "12035758 1 18264750203952558664", "12553582 1 18339911628551893358", "12616971 3 17989211473725192451", "13140716 1 18266454493529382130", "13899415 154 18411146826915760614", "14170010 4 18412822516611380753", "15420108 30 18054205886079874488", "15664445 248 18199485306766970606", "1601671 61 18340770329847334630", "17492 54 18116455755152429756", "17844677 252 18411142446618740001", "18785283 64 18262519324302027365", "20369508 70 18410575089148015367", "21041028 32 18341326712838607957", "22289505 5 18261949648783021447", "2255824 54 18339644545931054350", "23558518 356 17906160003827670630", "23559900 14 18408321112302888883", "283562 15 18047760295731747602", "3060560 45 18343585148650942598", "3421961 26 18408881828435550625", "495365 180 18341329015172498897", "5104073 3 18336835294719106475", "54040823 5 18261114041273685178", "5895379 119 15984006764257008281", "6443956 14 18411702071397140020", "7364860 26 18339642338275808952", "7495541 125 18114184155012248819", "81228 2 17974864860805419560" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38811, 10, -2 }, { 973, 10, -2 }, { 408, 10, -2 }, { 109, 10, -2 }, { 2314, 10, -2 }, { 156, 10, -2 }, { 3, 10, -2 }, { -304, 10, -2 }, { -84, 10, -2 }, { -528, 10, -2 }, { 35, 10, -2 }, { -44, 10, -2 }, { 23, 10, -2 }, { 69, 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 { 779782, 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 { 2262, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 38, 43, 106, 21, 27, 68, 132, 87, 86, 95, 19, 135, 25, 66, 79, 88, 69, 105, 32, 111, 123, 80, 103, 77, 65, 113, 50, 49, 116, 89, 29, 20, 73, 101, 39, 58, 31, 22, 61, 122, 137, 102, 12, 46, 75, 35, 67, 47, 85, 138, 26, 2, 40, 124, 134, 11, 45, 42, 100, 13, 93, 24, 3, 37, 141, 136, 125, 126, 91, 83, 9, 140, 82, 8, 41, 114, 127, 74, 53, 129, 72, 81, 130, 54, 133, 94, 18, 96, 108, 76, 4, 109, 131, 14, 104, 55, 64, 16, 33, 107, 63, 139, 6, 52, 5, 71, 84, 48, 120, 17, 36, 70, 15, 128, 121, 98, 97, 117, 115, 92, 34, 62, 30, 90, 78, 28, 110, 119, 56, 10, 44, 23, 99, 60, 112, 51, 7, 118, 57, 59 } } } } }, 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 { "22", "1 -0.65", "12 0.66", "14 -0.15", "15 -0.15", "16 0.06", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.66", "3 -0.65", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.5", "42 0.5", "5 0.14", "6 0.06", "9 -0.14" } }, { 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 { "8", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 2 12 anion", "3 3 4 20 anion", "6 9 14 15 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }