PC-Compounds ::= { { id { id cid 54662715 }, 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, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 15, 56, 16, 17, 23, 8, 10, 16, 12, 13, 23, 17, 22, 47, 9, 12, 30, 11, 15, 31, 11, 13, 32, 17, 33, 34, 35, 21, 18, 19, 20, 36, 37, 38, 18, 39, 40, 20, 41, 42, 43, 44, 28, 45, 24, 25, 46, 29, 26, 48, 49, 27, 50, 51, 27, 52, 53, 54, 55, 29, 57, 58 }, order { single, single, 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, 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, double, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 11, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 10, below 33, 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 { { 13771, 10, -4 }, { 23251, 10, -4 }, { -23672, 10, -4 }, { 10907, 10, -4 }, { 14879, 10, -4 }, { 63, 10, -2 }, { -28409, 10, -4 }, { 1588, 10, -3 }, { 2773, 10, -4 }, { 1076, 10, -4 }, { -6452, 10, -4 }, { 15945, 10, -4 }, { -57, 10, -3 }, { 48465, 10, -4 }, { 5235, 10, -4 }, { 24904, 10, -4 }, { -20295, 10, -4 }, { 38488, 10, -4 }, { 56338, 10, -4 }, { 63084, 10, -4 }, { -8481, 10, -4 }, { -42252, 10, -4 }, { 5053, 10, -4 }, { -46868, 10, -4 }, { -51527, 10, -4 }, { -50503, 10, -4 }, { -53081, 10, -4 }, { -10219, 10, -4 }, { -4019, 10, -4 }, { 24894, 10, -4 }, { -1146, 10, -4 }, { -1225, 10, -4 }, { -7344, 10, -4 }, { 1418, 10, -3 }, { 25839, 10, -4 }, { 45659, 10, -4 }, { 1001, 10, -3 }, { -4181, 10, -4 }, { 41577, 10, -4 }, { 37694, 10, -4 }, { 54768, 10, -4 }, { 58591, 10, -4 }, { 699, 10, -2 }, { 66025, 10, -4 }, { -13878, 10, -4 }, { -43514, 10, -4 }, { -24687, 10, -4 }, { -55858, 10, -4 }, { -39357, 10, -4 }, { -4776, 10, -3 }, { -61314, 10, -4 }, { -42237, 10, -4 }, { -59258, 10, -4 }, { -63001, 10, -4 }, { -45704, 10, -4 }, { 15182, 10, -4 }, { -16801, 10, -4 }, { -5291, 10, -4 } }, y { { -21283, 10, -4 }, { -9556, 10, -4 }, { -1126, 10, -4 }, { 3946, 10, -3 }, { -6197, 10, -4 }, { 18756, 10, -4 }, { -6887, 10, -4 }, { -3492, 10, -4 }, { -9457, 10, -4 }, { -3481, 10, -4 }, { -10834, 10, -4 }, { 11802, 10, -4 }, { 11633, 10, -4 }, { -14869, 10, -4 }, { -23089, 10, -4 }, { -9021, 10, -4 }, { -5665, 10, -4 }, { -11651, 10, -4 }, { -3748, 10, -4 }, { -13376, 10, -4 }, { 18112, 10, -4 }, { -2847, 10, -4 }, { 32664, 10, -4 }, { 1062, 10, -4 }, { -14413, 10, -4 }, { -12131, 10, -4 }, { -22174, 10, -4 }, { 32344, 10, -4 }, { 39461, 10, -4 }, { -7717, 10, -4 }, { -2789, 10, -4 }, { -7486, 10, -4 }, { -21442, 10, -4 }, { 14884, 10, -4 }, { 15674, 10, -4 }, { -23374, 10, -4 }, { -30057, 10, -4 }, { -27458, 10, -4 }, { -2881, 10, -4 }, { -20184, 10, -4 }, { 6384, 10, -4 }, { -4533, 10, -4 }, { -20613, 10, -4 }, { -9716, 10, -4 }, { 12866, 10, -4 }, { 5453, 10, -4 }, { -11406, 10, -4 }, { 731, 10, -3 }, { 6646, 10, -4 }, { -20747, 10, -4 }, { -10506, 10, -4 }, { -15621, 10, -4 }, { -10952, 10, -4 }, { -26734, 10, -4 }, { -30268, 10, -4 }, { -30039, 10, -4 }, { 37158, 10, -4 }, { 50191, 10, -4 } }, z { { 36605, 10, -4 }, { -22207, 10, -4 }, { 19995, 10, -4 }, { 15749, 10, -4 }, { -972, 10, -4 }, { 5926, 10, -4 }, { -2058, 10, -4 }, { 13309, 10, -4 }, { 19, 10, -1 }, { -4586, 10, -4 }, { 6627, 10, -4 }, { 14689, 10, -4 }, { -4031, 10, -4 }, { -14599, 10, -4 }, { 25466, 10, -4 }, { -1001, 10, -3 }, { 9093, 10, -4 }, { -4053, 10, -4 }, { -20883, 10, -4 }, { -11557, 10, -4 }, { -12737, 10, -4 }, { -2223, 10, -4 }, { 7324, 10, -4 }, { -16212, 10, -4 }, { 1282, 10, -4 }, { -23003, 10, -4 }, { -11767, 10, -4 }, { -11814, 10, -4 }, { -2354, 10, -4 }, { 17811, 10, -4 }, { 26771, 10, -4 }, { -1452, 10, -3 }, { 3875, 10, -4 }, { 25063, 10, -4 }, { 11914, 10, -4 }, { -207, 10, -2 }, { 18493, 10, -4 }, { 28949, 10, -4 }, { 1749, 10, -4 }, { 2779, 10, -4 }, { -17395, 10, -4 }, { -31449, 10, -4 }, { -15859, 10, -4 }, { -1797, 10, -4 }, { -20543, 10, -4 }, { 4812, 10, -4 }, { -10362, 10, -4 }, { -15503, 10, -4 }, { -21884, 10, -4 }, { 9376, 10, -4 }, { 4332, 10, -4 }, { -29298, 10, -4 }, { -29471, 10, -4 }, { -12559, 10, -4 }, { -12275, 10, -4 }, { 40589, 10, -4 }, { -1896, 10, -3 }, { -1537, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342163B00000001" }, { 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 { 786544, 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 { 45678, 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 { "10764073 3 15584205653500991057", "10930396 42 18266719421173066314", "11135609 12 17843395435271620839", "11135609 99 15768912693465711463", "11421498 54 18040998388966449051", "12293681 160 17894918420903630312", "12633257 1 13542462120548898095", "12788726 201 18263360283124778282", "13009979 54 17417824962687640659", "13149001 5 18044391640542094299", "14713325 29 17700421273770974636", "15775530 1 17249798879525597002", "17357779 13 18411696573923676757", "17492 89 18056191617355489151", "1813 80 18201429289994693790", "18336668 15 16988842791249211007", "20775438 99 17689703582342912183", "22182313 1 17986647343362689240", "22393880 68 18188475991533623175", "23352939 185 17988652904132270840", "23559900 14 17703497905016548367", "25147074 1 17607236559235907610", "266924 1 17751637646221034746", "283562 15 18189629258576014562", "2838139 119 14418135140355140710", "376196 1 17545580714843951321", "4017518 198 17410211038541343276", "4340502 62 7853576824467148789", "469060 322 17845389781770166742", "497634 4 16915963785549177854", "5171179 24 18272083907196398120", "57527295 17 17895182287110707971", "5969126 39 18343023251190907564" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55839, 10, -2 }, { 1041, 10, -2 }, { 369, 10, -2 }, { 264, 10, -2 }, { 81, 10, -2 }, { 529, 10, -2 }, { 129, 10, -2 }, { -934, 10, -2 }, { -965, 10, -2 }, { -22, 10, -2 }, { 98, 10, -2 }, { 95, 10, -2 }, { -15, 10, -1 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1201541, 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 { 305, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 10, 13, 11, 24, 25, 5, 20, 2, 15, 7, 18, 21, 4, 19, 12, 16, 14, 22, 6, 8, 9, 17, 3 } } } } }, 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 -0.68", "10 0.44", "11 0.06", "12 0.3", "13 -0.03", "14 -0.19", "15 0.28", "16 0.57", "17 0.57", "18 0.16", "19 -0.2", "2 -0.57", "20 -0.2", "21 -0.15", "22 0.3", "23 0.62", "28 -0.15", "29 -0.14", "3 -0.57", "36 0.1", "4 -0.57", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "45 0.15", "47 0.37", "5 -0.66", "56 0.4", "57 0.15", "58 0.15", "6 -0.47", "7 -0.73", "8 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 { 94, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 22 24 25 26 27 rings", "6 6 13 21 23 28 29 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 29, 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 } } }