PC-Compounds ::= { { id { id cid 67821189 }, 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 }, element { o, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 12, 14, 11, 44, 13, 45, 15, 47, 12, 16, 17, 17, 18, 16, 27, 24, 25, 26, 19, 22, 52, 19, 27, 12, 13, 38, 39, 14, 40, 15, 41, 42, 43, 18, 46, 19, 21, 23, 25, 22, 48, 49, 50, 51, 24, 28, 29, 53, 30, 54, 55, 56, 31, 57, 32, 58, 33, 34, 32, 59, 60, 35, 61, 36, 62, 37, 63, 37, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 38, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 40, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 41, 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 }, conformers { { x { { -37286, 10, -4 }, { -62472, 10, -4 }, { -44963, 10, -4 }, { -39254, 10, -4 }, { -26364, 10, -4 }, { -10601, 10, -4 }, { -17358, 10, -4 }, { 36788, 10, -4 }, { 13581, 10, -4 }, { 3721, 10, -4 }, { -50977, 10, -4 }, { -39051, 10, -4 }, { -53086, 10, -4 }, { -48215, 10, -4 }, { -43559, 10, -4 }, { -17135, 10, -4 }, { -22001, 10, -4 }, { -7444, 10, -4 }, { 329, 10, -3 }, { 37991, 10, -4 }, { 37859, 10, -4 }, { 24858, 10, -4 }, { 40323, 10, -4 }, { 39512, 10, -4 }, { 35851, 10, -4 }, { 35126, 10, -4 }, { -6479, 10, -4 }, { 43053, 10, -4 }, { 41303, 10, -4 }, { 20696, 10, -4 }, { 44867, 10, -4 }, { 44002, 10, -4 }, { 1639, 10, -3 }, { 11661, 10, -4 }, { 3046, 10, -4 }, { -1682, 10, -4 }, { -599, 10, -3 }, { -49231, 10, -4 }, { -40661, 10, -4 }, { -63468, 10, -4 }, { -55935, 10, -4 }, { -3503, 10, -3 }, { -51677, 10, -4 }, { -60538, 10, -4 }, { -48135, 10, -4 }, { -27525, 10, -4 }, { -36381, 10, -4 }, { 39455, 10, -4 }, { 46318, 10, -4 }, { 25362, 10, -4 }, { 23989, 10, -4 }, { 12888, 10, -4 }, { 33735, 10, -4 }, { 40752, 10, -4 }, { 399, 10, -2 }, { -5806, 10, -4 }, { 43757, 10, -4 }, { 40627, 10, -4 }, { 46971, 10, -4 }, { 45436, 10, -4 }, { 23314, 10, -4 }, { 14787, 10, -4 }, { -312, 10, -4 }, { -8724, 10, -4 }, { -16385, 10, -4 } }, y { { -738, 10, -3 }, { -2519, 10, -4 }, { 21589, 10, -4 }, { -9443, 10, -4 }, { 765, 10, -4 }, { 4753, 10, -4 }, { 13377, 10, -4 }, { -10772, 10, -4 }, { 22063, 10, -4 }, { 24163, 10, -4 }, { 4783, 10, -4 }, { -4763, 10, -4 }, { 1009, 10, -3 }, { -1479, 10, -4 }, { 2285, 10, -4 }, { 8767, 10, -4 }, { -1366, 10, -4 }, { 11126, 10, -4 }, { 19156, 10, -4 }, { 10202, 10, -4 }, { 22284, 10, -4 }, { 30267, 10, -4 }, { 10156, 10, -4 }, { -3124, 10, -4 }, { -2809, 10, -4 }, { -25146, 10, -4 }, { 2101, 10, -3 }, { 20169, 10, -4 }, { -6906, 10, -4 }, { -29489, 10, -4 }, { 16534, 10, -4 }, { 3199, 10, -4 }, { -3776, 10, -3 }, { -25234, 10, -4 }, { -41776, 10, -4 }, { -29249, 10, -4 }, { -3752, 10, -3 }, { 12728, 10, -4 }, { -14366, 10, -4 }, { 12691, 10, -4 }, { -9256, 10, -4 }, { 913, 10, -3 }, { 687, 10, -3 }, { -6108, 10, -4 }, { 28496, 10, -4 }, { -7425, 10, -4 }, { -6757, 10, -4 }, { 18991, 10, -4 }, { 28794, 10, -4 }, { 38541, 10, -4 }, { 34906, 10, -4 }, { 18103, 10, -4 }, { -702, 10, -3 }, { -28862, 10, -4 }, { -29503, 10, -4 }, { 25183, 10, -4 }, { 3061, 10, -3 }, { -17235, 10, -4 }, { 24215, 10, -4 }, { 602, 10, -4 }, { -41151, 10, -4 }, { -18863, 10, -4 }, { -48209, 10, -4 }, { -25926, 10, -4 }, { -40626, 10, -4 } }, z { { -8145, 10, -4 }, { 11534, 10, -4 }, { -8755, 10, -4 }, { -36036, 10, -4 }, { 12042, 10, -4 }, { 27291, 10, -4 }, { -6662, 10, -4 }, { 2301, 10, -4 }, { 20955, 10, -4 }, { -747, 10, -4 }, { 7301, 10, -4 }, { 5923, 10, -4 }, { -6746, 10, -4 }, { -15367, 10, -4 }, { -29316, 10, -4 }, { 5933, 10, -4 }, { 24849, 10, -4 }, { 15555, 10, -4 }, { 11834, 10, -4 }, { 9468, 10, -4 }, { 18511, 10, -4 }, { 17661, 10, -4 }, { -457, 10, -3 }, { -8815, 10, -4 }, { 13398, 10, -4 }, { 2417, 10, -4 }, { -909, 10, -3 }, { -141, 10, -2 }, { -2217, 10, -3 }, { 311, 10, -3 }, { -27494, 10, -4 }, { -31444, 10, -4 }, { 13483, 10, -4 }, { -6626, 10, -4 }, { 14121, 10, -4 }, { -599, 10, -3 }, { 4384, 10, -4 }, { 14634, 10, -4 }, { 10964, 10, -4 }, { -9034, 10, -4 }, { -15993, 10, -4 }, { -29006, 10, -4 }, { -35043, 10, -4 }, { 20364, 10, -4 }, { -2689, 10, -4 }, { 319, 10, -2 }, { -44929, 10, -4 }, { 28864, 10, -4 }, { 1599, 10, -3 }, { 24835, 10, -4 }, { 7768, 10, -4 }, { 30263, 10, -4 }, { 2314, 10, -3 }, { 11077, 10, -4 }, { -6418, 10, -4 }, { -1908, 10, -3 }, { -11187, 10, -4 }, { -254, 10, -2 }, { -34889, 10, -4 }, { -41902, 10, -4 }, { 2114, 10, -3 }, { -1484, 10, -3 }, { 22201, 10, -4 }, { -13563, 10, -4 }, { 4887, 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 "040ADE8500000002" }, { 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 { 84688, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 97128, 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 { "11285246 1 17058398940858382070", "11796584 16 17346306116573638709", "1361 2 18260837028609381949", "13617811 41 18188480368168601765", "13911987 19 18188794823428511909", "14114206 34 17985014555821498176", "14114211 68 18191049887528755094", "144659 39 17168691055277258252", "14840074 17 18202014205075381741", "15001296 14 17417801881665306029", "16114785 44 16479325968782350968", "161222 10 18059289988812373134", "17138139 8 17271698857780471455", "20764821 26 18263624312029034094", "20775438 99 17774994747971440926", "23559900 14 17823417102366339674", "238 59 18262247599386531594", "3298306 158 18410008836486153931", "3493558 16 13264613169555793317", "463206 1 18341886372931197483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70808, 10, -2 }, { 1161, 10, -2 }, { 426, 10, -2 }, { 305, 10, -2 }, { 954, 10, -2 }, { 46, 10, -1 }, { -172, 10, -2 }, { -424, 10, -2 }, { -597, 10, -2 }, { -305, 10, -2 }, { 154, 10, -2 }, { -2, 10, -1 }, { -105, 10, -2 }, { 2, 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 { 1563658, 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 { 3764, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 7, 72, 19, 8, 134, 27, 183, 167, 83, 176, 48, 136, 61, 153, 131, 30, 16, 79, 56, 29, 76, 92, 160, 152, 151, 144, 109, 135, 102, 174, 98, 33, 62, 59, 138, 96, 111, 87, 149, 9, 49, 173, 24, 75, 116, 40, 50, 26, 147, 47, 85, 132, 1, 125, 51, 10, 119, 99, 182, 65, 86, 140, 137, 117, 177, 110, 57, 37, 94, 104, 171, 100, 64, 129, 90, 115, 42, 106, 142, 80, 14, 53, 175, 166, 161, 81, 77, 23, 181, 122, 121, 145, 52, 168, 162, 159, 120, 108, 128, 22, 150, 25, 179, 127, 39, 126, 18, 103, 20, 68, 78, 41, 88, 154, 143, 54, 101, 112, 172, 89, 95, 21, 146, 70, 97, 165, 36, 123, 139, 105, 107, 32, 180, 73, 130, 148, 63, 60, 157, 155, 164, 82, 169, 67, 156, 46, 28, 158, 91, 13, 58, 71, 118, 44, 93, 4, 114, 6, 113, 43, 3, 38, 55, 141, 178, 15, 69, 17, 184, 133, 34, 74, 5, 84, 66, 163, 170, 31, 45, 124, 12, 35, 11 } } } } }, 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 { "52", "1 -0.56", "10 -0.62", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.04", "18 0.23", "19 0.41", "2 -0.68", "20 -0.18", "21 0.18", "22 0.37", "24 -0.15", "25 -0.3", "26 0.4", "27 0.47", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.68", "44 0.4", "45 0.4", "46 0.15", "47 0.4", "5 0.05", "52 0.4", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "8 0.05", "9 -0.87" } }, { 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 { "19", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 9 cation", "1 9 donor", "3 5 6 17 cation", "3 5 7 16 cation", "3 7 10 27 cation", "5 1 11 12 13 14 rings", "5 5 6 16 17 18 rings", "5 8 20 23 24 25 rings", "6 23 24 28 29 31 32 rings", "6 30 33 34 35 36 37 rings", "6 7 10 16 18 19 27 rings" } } }, count { heavy-atom 37, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }