PC-Compounds ::= { { id { id cid 60157300 }, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, element { o, o, o, o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 25, 25, 25, 26, 26, 26, 27, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 13, 14, 24, 38, 23, 24, 31, 32, 37, 41, 16, 23, 28, 31, 33, 34, 32, 35, 36, 14, 15, 16, 24, 13, 18, 19, 42, 20, 43, 26, 44, 17, 45, 46, 20, 23, 25, 47, 21, 48, 49, 22, 50, 51, 52, 22, 53, 54, 55, 56, 31, 57, 58, 59, 60, 61, 29, 30, 32, 62, 37, 63, 64, 30, 65, 66, 67, 68, 35, 69, 70, 36, 71, 72, 73, 74, 75, 76, 39, 77, 78, 79, 40, 80, 41, 81, 82 }, order { single, single, single, single, double, double, 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, 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, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 14, top 15, bottom 16, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 20, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 11, bottom 26, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 15, top 23, bottom 25, below 47, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 38857, 10, -4 }, { 36667, 10, -4 }, { -6513, 10, -4 }, { 16264, 10, -4 }, { -24942, 10, -4 }, { -88436, 10, -4 }, { 4266, 10, -3 }, { 13657, 10, -4 }, { -43118, 10, -4 }, { -70143, 10, -4 }, { 17764, 10, -4 }, { 56128, 10, -4 }, { 4146, 10, -3 }, { 24884, 10, -4 }, { 2561, 10, -4 }, { 21617, 10, -4 }, { -5858, 10, -4 }, { 60789, 10, -4 }, { 65538, 10, -4 }, { 32655, 10, -4 }, { 75993, 10, -4 }, { 79051, 10, -4 }, { 274, 10, -4 }, { 23179, 10, -4 }, { -20269, 10, -4 }, { 23726, 10, -4 }, { -93177, 10, -4 }, { 19331, 10, -4 }, { -106358, 10, -4 }, { -95612, 10, -4 }, { -29577, 10, -4 }, { -83735, 10, -4 }, { -52823, 10, -4 }, { -48859, 10, -4 }, { -64427, 10, -4 }, { -60455, 10, -4 }, { 30588, 10, -4 }, { 43106, 10, -4 }, { 31412, 10, -4 }, { 44855, 10, -4 }, { 51287, 10, -4 }, { 58111, 10, -4 }, { 39554, 10, -4 }, { 20722, 10, -4 }, { -242, 10, -4 }, { -645, 10, -4 }, { -5577, 10, -4 }, { 56982, 10, -4 }, { 57712, 10, -4 }, { 65952, 10, -4 }, { 62463, 10, -4 }, { 35238, 10, -4 }, { 80213, 10, -4 }, { 80383, 10, -4 }, { 84786, 10, -4 }, { 85028, 10, -4 }, { -21295, 10, -4 }, { -23282, 10, -4 }, { 28626, 10, -4 }, { 13325, 10, -4 }, { 28865, 10, -4 }, { -93356, 10, -4 }, { 22485, 10, -4 }, { 11632, 10, -4 }, { -108712, 10, -4 }, { -114957, 10, -4 }, { -96972, 10, -4 }, { -90631, 10, -4 }, { -56473, 10, -4 }, { -48058, 10, -4 }, { -41458, 10, -4 }, { -52406, 10, -4 }, { -71914, 10, -4 }, { -60902, 10, -4 }, { -56794, 10, -4 }, { -65251, 10, -4 }, { 53071, 10, -4 }, { 37564, 10, -4 }, { 44152, 10, -4 }, { 23349, 10, -4 }, { 49303, 10, -4 }, { 61441, 10, -4 } }, y { { -22871, 10, -4 }, { -4182, 10, -4 }, { 20243, 10, -4 }, { -3154, 10, -4 }, { 3249, 10, -4 }, { -787, 10, -3 }, { 29172, 10, -4 }, { 10304, 10, -4 }, { 1491, 10, -4 }, { -663, 10, -3 }, { -11718, 10, -4 }, { -11156, 10, -4 }, { -15064, 10, -4 }, { -25191, 10, -4 }, { -13715, 10, -4 }, { -1157, 10, -4 }, { -3783, 10, -4 }, { -3807, 10, -4 }, { -23154, 10, -4 }, { -2884, 10, -4 }, { -4986, 10, -4 }, { -17373, 10, -4 }, { 10172, 10, -4 }, { -5863, 10, -4 }, { -3597, 10, -4 }, { -35611, 10, -4 }, { -2551, 10, -4 }, { 2287, 10, -3 }, { 3806, 10, -4 }, { 11867, 10, -4 }, { 702, 10, -4 }, { -593, 10, -3 }, { 5559, 10, -4 }, { -754, 10, -4 }, { -4329, 10, -4 }, { -10651, 10, -4 }, { 27695, 10, -4 }, { 1304, 10, -4 }, { 31091, 10, -4 }, { 34897, 10, -4 }, { 33558, 10, -4 }, { -4946, 10, -4 }, { -21384, 10, -4 }, { -29637, 10, -4 }, { -23703, 10, -4 }, { -13738, 10, -4 }, { -7348, 10, -4 }, { -8661, 10, -4 }, { 6691, 10, -4 }, { -27846, 10, -4 }, { -30805, 10, -4 }, { 4316, 10, -4 }, { -5778, 10, -4 }, { 3884, 10, -4 }, { -14476, 10, -4 }, { -24697, 10, -4 }, { 3133, 10, -4 }, { -13697, 10, -4 }, { -32243, 10, -4 }, { -38102, 10, -4 }, { -44821, 10, -4 }, { -9709, 10, -4 }, { 21626, 10, -4 }, { 30671, 10, -4 }, { 623, 10, -3 }, { 972, 10, -4 }, { 14437, 10, -4 }, { 19482, 10, -4 }, { 15499, 10, -4 }, { 6466, 10, -4 }, { -4373, 10, -4 }, { 8985, 10, -4 }, { -685, 10, -4 }, { -14052, 10, -4 }, { -20597, 10, -4 }, { -11532, 10, -4 }, { 4683, 10, -4 }, { 9837, 10, -4 }, { -6478, 10, -4 }, { 3084, 10, -3 }, { 38183, 10, -4 }, { 35215, 10, -4 } }, z { { -1212, 10, -4 }, { -18247, 10, -4 }, { -1709, 10, -4 }, { -29031, 10, -4 }, { 17161, 10, -4 }, { -13918, 10, -4 }, { 6761, 10, -4 }, { 4511, 10, -4 }, { 2811, 10, -4 }, { 425, 10, -4 }, { -6393, 10, -4 }, { 10033, 10, -4 }, { 1049, 10, -3 }, { -3355, 10, -4 }, { -7936, 10, -4 }, { 3867, 10, -4 }, { 28, 10, -4 }, { 22562, 10, -4 }, { 9609, 10, -4 }, { 11401, 10, -4 }, { 22116, 10, -4 }, { 13678, 10, -4 }, { 312, 10, -4 }, { -19307, 10, -4 }, { -5039, 10, -4 }, { -14482, 10, -4 }, { 8345, 10, -4 }, { 9386, 10, -4 }, { 5034, 10, -4 }, { 1172, 10, -3 }, { 6016, 10, -4 }, { -2738, 10, -4 }, { 13005, 10, -4 }, { -10523, 10, -4 }, { 13752, 10, -4 }, { -9795, 10, -4 }, { 7, 10, -2 }, { -2979, 10, -3 }, { -12605, 10, -4 }, { -14864, 10, -4 }, { -2778, 10, -4 }, { 1176, 10, -4 }, { 19261, 10, -4 }, { 5798, 10, -4 }, { -43, 10, -2 }, { -1842, 10, -3 }, { 10431, 10, -4 }, { 31634, 10, -4 }, { 22785, 10, -4 }, { -271, 10, -4 }, { 16846, 10, -4 }, { 19083, 10, -4 }, { 32186, 10, -4 }, { 17405, 10, -4 }, { 4796, 10, -4 }, { 19197, 10, -4 }, { -1362, 10, -3 }, { -8072, 10, -4 }, { -23678, 10, -4 }, { -16742, 10, -4 }, { -11502, 10, -4 }, { 16512, 10, -4 }, { 19806, 10, -4 }, { 9562, 10, -4 }, { -5255, 10, -4 }, { 10987, 10, -4 }, { 22153, 10, -4 }, { 5844, 10, -4 }, { 10152, 10, -4 }, { 22816, 10, -4 }, { -17674, 10, -4 }, { -14106, 10, -4 }, { 20812, 10, -4 }, { 17397, 10, -4 }, { -698, 10, -3 }, { -19593, 10, -4 }, { -26824, 10, -4 }, { -33808, 10, -4 }, { -37404, 10, -4 }, { -19795, 10, -4 }, { -24144, 10, -4 }, { 514, 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 "0395ED7400000001" }, { 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 { 1021825, 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 { 55855, 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 { "10162869 55 18201145625428862951", "11181472 205 18272384036365828481", "12522641 24 17967533489139049600", "13811026 1 18041271102737331709", "14040221 8 17530967930258457917", "14512766 119 13181922259550320275", "15183329 4 17346609573910096369", "15554971 5 18342739638085341529", "1577012 14 17988364858567558965", "21781055 127 15141234370627568245", "21792934 111 18335415756198383721", "23559900 14 16370732543117884616", "3178227 256 18408880728818856714", "4073 2 18337115678890642131", "4112364 45 18059284479097721808", "4149490 64 18334860567382670603", "513532 50 13695873653720361700", "57527452 28 16515682183764447266", "9962374 69 18335972151345974107" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78773, 10, -2 }, { 2739, 10, -2 }, { 322, 10, -2 }, { 211, 10, -2 }, { 7722, 10, -2 }, { 216, 10, -2 }, { 83, 10, -2 }, { -408, 10, -2 }, { -1103, 10, -2 }, { -812, 10, -2 }, { 87, 10, -2 }, { -286, 10, -2 }, { -26, 10, -2 }, { -235, 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 { 1688202, 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 { 4334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 107, 102, 128, 147, 156, 83, 154, 146, 94, 44, 65, 105, 100, 155, 21, 18, 125, 138, 16, 135, 109, 133, 64, 79, 47, 84, 25, 149, 150, 29, 104, 37, 151, 31, 158, 130, 86, 76, 38, 56, 53, 63, 91, 120, 71, 4, 145, 143, 22, 118, 124, 115, 144, 141, 62, 48, 82, 49, 95, 90, 20, 51, 28, 8, 98, 26, 72, 126, 73, 131, 74, 142, 80, 88, 140, 45, 67, 119, 14, 33, 137, 66, 42, 27, 116, 108, 103, 129, 152, 9, 153, 87, 10, 113, 32, 157, 96, 77, 19, 54, 57, 121, 61, 69, 15, 81, 112, 127, 85, 139, 114, 68, 6, 46, 93, 39, 40, 110, 70, 106, 43, 17, 92, 134, 5, 78, 12, 35, 89, 24, 136, 50, 34, 36, 148, 111, 132, 58, 13, 59, 41, 97, 3, 30, 55, 23, 11, 52, 60, 123, 101, 2, 117, 99, 75, 122, 7 } } } } }, 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 { "43", "1 -0.56", "10 -0.66", "11 0.2", "13 0.42", "14 0.28", "16 -0.03", "17 0.06", "2 -0.43", "20 -0.29", "23 0.57", "24 0.66", "25 0.06", "27 -0.1", "28 0.48", "29 -0.2", "3 -0.57", "30 -0.2", "31 0.57", "32 0.63", "33 0.3", "34 0.3", "35 0.3", "36 0.3", "37 -0.04", "38 0.28", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.01", "5 -0.57", "52 0.15", "6 -0.57", "62 0.1", "65 0.1", "66 0.1", "67 0.1", "68 0.1", "7 -0.28", "8 -0.47", "80 0.15", "81 0.15", "82 0.15", "9 -0.66" } }, { 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 { 14, 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 12 18 19 21 22 rings", "5 7 37 39 40 41 rings", "6 1 11 13 14 16 20 rings", "6 8 11 15 16 17 23 rings", "6 9 10 33 34 35 36 rings" } } }, count { heavy-atom 41, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }