PC-Compounds ::= { { id { id cid 66760936 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 19, 11, 15, 7, 10, 11, 13, 15, 34, 14, 20, 21, 8, 16, 9, 17, 11, 22, 23, 15, 24, 25, 13, 14, 26, 27, 28, 29, 30, 31, 18, 32, 19, 33, 19, 35, 36, 37, 38, 39, 40, 41 }, order { single, double, double, 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, double, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 28165, 10, -4 }, { 29958, 10, -4 }, { -3496, 10, -4 }, { 1596, 10, -3 }, { -18957, 10, -4 }, { -44778, 10, -4 }, { 17048, 10, -4 }, { 29497, 10, -4 }, { 37217, 10, -4 }, { 4395, 10, -4 }, { 27568, 10, -4 }, { -36342, 10, -4 }, { -30925, 10, -4 }, { -39791, 10, -4 }, { -6167, 10, -4 }, { 7871, 10, -4 }, { 33164, 10, -4 }, { 11486, 10, -4 }, { 24026, 10, -4 }, { -52144, 10, -4 }, { -33757, 10, -4 }, { 46347, 10, -4 }, { 39307, 10, -4 }, { 72, 10, -3 }, { 7197, 10, -4 }, { -28842, 10, -4 }, { -45283, 10, -4 }, { -28754, 10, -4 }, { -38378, 10, -4 }, { -47553, 10, -4 }, { -31206, 10, -4 }, { -1837, 10, -4 }, { 42876, 10, -4 }, { -20132, 10, -4 }, { 4417, 10, -4 }, { -56112, 10, -4 }, { -45865, 10, -4 }, { -6078, 10, -3 }, { -26279, 10, -4 }, { -37561, 10, -4 }, { -28719, 10, -4 } }, y { { 43834, 10, -4 }, { -3129, 10, -3 }, { -22246, 10, -4 }, { -12879, 10, -4 }, { -20743, 10, -4 }, { 13745, 10, -4 }, { 1029, 10, -4 }, { 4155, 10, -4 }, { -8396, 10, -4 }, { -19701, 10, -4 }, { -19307, 10, -4 }, { -8816, 10, -4 }, { -22211, 10, -4 }, { 1119, 10, -4 }, { -20887, 10, -4 }, { 10844, 10, -4 }, { 17281, 10, -4 }, { 24138, 10, -4 }, { 27333, 10, -4 }, { 21121, 10, -4 }, { 21878, 10, -4 }, { -8747, 10, -4 }, { -9733, 10, -4 }, { -14368, 10, -4 }, { -29849, 10, -4 }, { -4503, 10, -4 }, { -10714, 10, -4 }, { -28715, 10, -4 }, { -27229, 10, -4 }, { -3638, 10, -4 }, { 2764, 10, -4 }, { 8497, 10, -4 }, { 19618, 10, -4 }, { -19653, 10, -4 }, { 32015, 10, -4 }, { 30486, 10, -4 }, { 23508, 10, -4 }, { 15337, 10, -4 }, { 24117, 10, -4 }, { 31403, 10, -4 }, { 17039, 10, -4 } }, z { { 3482, 10, -4 }, { -198, 10, -4 }, { 12372, 10, -4 }, { -5025, 10, -4 }, { -4915, 10, -4 }, { 2196, 10, -4 }, { -3741, 10, -4 }, { 1709, 10, -4 }, { 423, 10, -3 }, { -1032, 10, -3 }, { -497, 10, -4 }, { 8009, 10, -4 }, { 3056, 10, -4 }, { -3123, 10, -4 }, { 459, 10, -4 }, { -7043, 10, -4 }, { 4034, 10, -4 }, { -4726, 10, -4 }, { 765, 10, -4 }, { -8085, 10, -4 }, { 736, 10, -3 }, { -1769, 10, -4 }, { 14874, 10, -4 }, { -19145, 10, -4 }, { -13351, 10, -4 }, { 14738, 10, -4 }, { 14082, 10, -4 }, { 11599, 10, -4 }, { -3204, 10, -4 }, { -9269, 10, -4 }, { -9759, 10, -4 }, { -11255, 10, -4 }, { 8278, 10, -4 }, { -14945, 10, -4 }, { -7236, 10, -4 }, { -4009, 10, -4 }, { -16746, 10, -4 }, { -11554, 10, -4 }, { -339, 10, -4 }, { 11233, 10, -4 }, { 1578, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FAB0E800000001" }, { 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 { 42814, 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 { 30534, 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 { "10670039 82 17832720332300486740", "11221954 11 18339090392387166231", "11370993 70 18411133654293690473", "12422481 6 18265309838270433296", "12633257 1 18261099743079013059", "12788726 201 17830183398583245002", "13402501 40 18044654196831555021", "14251764 38 18411416233134836557", "14466204 15 18263918856712624034", "14790565 3 17975418228977739916", "15042514 8 17544188278136533266", "15081414 286 18269568151772066554", "15238133 3 18260269642593099342", "15442244 35 18410856546807960002", "1601671 61 18411142429048675718", "16087824 20 17978513031248585909", "17492 89 18410858801967204947", "17859628 37 18409449180493034974", "20621476 13 18410570648373864597", "20715895 44 18268709412317408425", "21279426 13 18340498819986126516", "21475661 188 18335415747354734743", "21860390 5 18129384799981088391", "22749437 52 18411984676303943785", "23558518 356 18043531814260002923", "23559900 14 18341891892085518192", "345986 75 17101416083285698122", "5081480 168 17127933108291272151", "5939293 188 18339078177146651062", "6328613 192 18334866026164654300", "7832392 63 18411416193926509399", "9981440 41 17977660136731877154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40736, 10, -2 }, { 892, 10, -2 }, { 475, 10, -2 }, { 9, 10, -1 }, { 977, 10, -2 }, { 224, 10, -2 }, { -1, 10, -2 }, { 476, 10, -2 }, { -55, 10, -2 }, { -244, 10, -2 }, { -24, 10, -2 }, { 3, 10, -1 }, { -6, 10, -2 }, { 61, 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 { 833885, 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 { 2389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 200, 198, 24, 96, 124, 77, 194, 209, 137, 185, 103, 127, 192, 195, 65, 184, 70, 167, 126, 211, 203, 95, 139, 213, 158, 14, 106, 36, 87, 129, 64, 210, 140, 25, 143, 109, 72, 66, 199, 118, 78, 54, 173, 48, 141, 53, 133, 92, 125, 188, 16, 152, 90, 39, 206, 82, 161, 55, 47, 128, 131, 160, 40, 153, 193, 181, 190, 134, 170, 145, 191, 30, 100, 135, 202, 201, 132, 119, 98, 29, 69, 38, 178, 159, 68, 102, 13, 171, 27, 179, 113, 204, 164, 117, 150, 104, 114, 26, 46, 151, 168, 154, 35, 94, 83, 51, 147, 197, 81, 148, 37, 196, 42, 97, 146, 45, 49, 111, 116, 19, 169, 6, 101, 212, 67, 88, 182, 149, 8, 144, 61, 56, 136, 22, 58, 174, 34, 163, 142, 122, 165, 71, 91, 166, 62, 172, 20, 120, 123, 15, 115, 4, 155, 31, 73, 21, 75, 23, 93, 110, 180, 3, 112, 10, 183, 105, 187, 108, 89, 59, 44, 186, 63, 57, 176, 207, 41, 121, 50, 157, 79, 208, 175, 12, 52, 84, 99, 17, 162, 43, 7, 138, 33, 205, 156, 74, 130, 177, 2, 76, 107, 80, 189, 5, 85, 28, 60, 32, 9, 86, 18, 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 { "24", "1 -0.18", "10 0.36", "11 0.57", "13 0.3", "14 0.27", "15 0.57", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.57", "20 0.27", "21 0.27", "3 -0.57", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "4 -0.48", "5 -0.73", "6 -0.81", "7 0.12", "8 -0.14", "9 0.2" } }, { 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 { 74, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 cation", "5 4 7 8 9 11 rings", "6 7 8 16 17 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }