PC-Compounds ::= { { id { id cid 60193797 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 34 }, aid2 { 18, 21, 23, 64, 32, 33, 31, 34, 10, 11, 21, 12, 14, 18, 15, 22, 26, 10, 11, 12, 13, 35, 36, 37, 38, 39, 40, 15, 17, 15, 23, 41, 18, 19, 20, 42, 22, 25, 20, 43, 44, 45, 46, 24, 29, 47, 48, 27, 28, 49, 30, 50, 51, 52, 53, 32, 54, 55, 33, 56, 57, 31, 58, 31, 59, 60, 61, 62, 63, 65, 66, 67 }, order { 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, double, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 7, top 23, bottom 15, below 41, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -15462, 10, -4 }, { 36706, 10, -4 }, { -47912, 10, -4 }, { 69852, 10, -4 }, { -7128, 10, -4 }, { 20404, 10, -4 }, { -20239, 10, -4 }, { -2747, 10, -3 }, { 591, 10, -4 }, { 834, 10, -3 }, { 14195, 10, -4 }, { -7367, 10, -4 }, { -8329, 10, -4 }, { -29772, 10, -4 }, { -2199, 10, -3 }, { -36056, 10, -4 }, { -5177, 10, -4 }, { -23015, 10, -4 }, { -3725, 10, -3 }, { -371, 10, -2 }, { 33212, 10, -4 }, { -17467, 10, -4 }, { -37462, 10, -4 }, { 43005, 10, -4 }, { 6632, 10, -4 }, { -41633, 10, -4 }, { 53772, 10, -4 }, { 49086, 10, -4 }, { -18445, 10, -4 }, { 5782, 10, -4 }, { -6578, 10, -4 }, { 6431, 10, -3 }, { 60046, 10, -4 }, { -20081, 10, -4 }, { 8468, 10, -4 }, { 6216, 10, -4 }, { 15768, 10, -4 }, { 17184, 10, -4 }, { -949, 10, -3 }, { -1713, 10, -4 }, { -36824, 10, -4 }, { -44877, 10, -4 }, { -46662, 10, -4 }, { -28592, 10, -4 }, { -28266, 10, -4 }, { -46393, 10, -4 }, { -42066, 10, -4 }, { -31115, 10, -4 }, { 37735, 10, -4 }, { 16412, 10, -4 }, { -44713, 10, -4 }, { -47372, 10, -4 }, { -4336, 10, -3 }, { 58769, 10, -4 }, { 49407, 10, -4 }, { 41447, 10, -4 }, { 53565, 10, -4 }, { -28299, 10, -4 }, { 14937, 10, -4 }, { 60548, 10, -4 }, { 7251, 10, -3 }, { 65098, 10, -4 }, { 5593, 10, -3 }, { -5267, 10, -3 }, { -18644, 10, -4 }, { -25397, 10, -4 }, { -25911, 10, -4 } }, y { { 42887, 10, -4 }, { 8657, 10, -4 }, { 19564, 10, -4 }, { 11301, 10, -4 }, { -5896, 10, -3 }, { 7969, 10, -4 }, { 21209, 10, -4 }, { -15218, 10, -4 }, { 8358, 10, -4 }, { 12103, 10, -4 }, { 6177, 10, -4 }, { 19874, 10, -4 }, { -431, 10, -3 }, { 9782, 10, -4 }, { -2841, 10, -4 }, { 34203, 10, -4 }, { -17895, 10, -4 }, { 33209, 10, -4 }, { 43608, 10, -4 }, { 28783, 10, -4 }, { 6508, 10, -4 }, { -24573, 10, -4 }, { 10101, 10, -4 }, { 1904, 10, -4 }, { -25408, 10, -4 }, { -18146, 10, -4 }, { -684, 10, -3 }, { 13794, 10, -4 }, { -38342, 10, -4 }, { -39181, 10, -4 }, { -45537, 10, -4 }, { 1454, 10, -4 }, { 20694, 10, -4 }, { -64888, 10, -4 }, { 2272, 10, -3 }, { 6135, 10, -4 }, { -3625, 10, -4 }, { 13928, 10, -4 }, { 1779, 10, -3 }, { 29248, 10, -4 }, { 10598, 10, -4 }, { 33673, 10, -4 }, { 48808, 10, -4 }, { 49234, 10, -4 }, { 24484, 10, -4 }, { 24014, 10, -4 }, { 473, 10, -4 }, { 12912, 10, -4 }, { -4422, 10, -4 }, { -20722, 10, -4 }, { -22609, 10, -4 }, { -9085, 10, -4 }, { -2512, 10, -3 }, { -12446, 10, -4 }, { -14197, 10, -4 }, { 2111, 10, -3 }, { 10004, 10, -4 }, { -42789, 10, -4 }, { -44906, 10, -4 }, { 6277, 10, -4 }, { -5102, 10, -4 }, { 28132, 10, -4 }, { 25973, 10, -4 }, { 19651, 10, -4 }, { -7558, 10, -3 }, { -64022, 10, -4 }, { -60949, 10, -4 } }, z { { 2265, 10, -4 }, { 16537, 10, -4 }, { -17834, 10, -4 }, { -483, 10, -4 }, { 5665, 10, -4 }, { 379, 10, -4 }, { -4898, 10, -4 }, { -2244, 10, -4 }, { -5597, 10, -4 }, { 7278, 10, -4 }, { -12594, 10, -4 }, { -12019, 10, -4 }, { -3921, 10, -4 }, { -5788, 10, -4 }, { -4149, 10, -4 }, { 9059, 10, -4 }, { -146, 10, -3 }, { 1817, 10, -4 }, { 20692, 10, -4 }, { 23013, 10, -4 }, { 4942, 10, -4 }, { -554, 10, -4 }, { -18985, 10, -4 }, { -5461, 10, -4 }, { 253, 10, -4 }, { -1435, 10, -4 }, { 962, 10, -4 }, { -12895, 10, -4 }, { 18, 10, -2 }, { 2618, 10, -4 }, { 3353, 10, -4 }, { 8215, 10, -4 }, { -4838, 10, -4 }, { 6308, 10, -4 }, { 9926, 10, -4 }, { 16197, 10, -4 }, { -17148, 10, -4 }, { -19728, 10, -4 }, { -22567, 10, -4 }, { -11646, 10, -4 }, { 2527, 10, -4 }, { 2776, 10, -4 }, { 2203, 10, -3 }, { 23955, 10, -4 }, { 27576, 10, -4 }, { 25877, 10, -4 }, { -21371, 10, -4 }, { -27448, 10, -4 }, { -1269, 10, -3 }, { -207, 10, -4 }, { -10923, 10, -4 }, { 544, 10, -4 }, { 6805, 10, -4 }, { -7047, 10, -4 }, { 7815, 10, -4 }, { -15744, 10, -4 }, { -22173, 10, -4 }, { 2302, 10, -4 }, { 3899, 10, -4 }, { 17284, 10, -4 }, { 11339, 10, -4 }, { -11083, 10, -4 }, { 3842, 10, -4 }, { -26313, 10, -4 }, { 8181, 10, -4 }, { -323, 10, -3 }, { 14703, 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 "03967C0500000001" }, { 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 { 933538, 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 { 61084, 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 { "10411042 1 17687466084548788974", "1100329 8 18049728718003535947", "11135609 149 16899595707575717455", "11135609 187 18263913355218629821", "12107183 9 17761795244214659819", "12788726 201 18339636849370875890", "13140716 1 17979079606338715963", "133893 2 17759505682910214333", "13540713 5 17625524706762276061", "138480 1 17184463218723122942", "140371 6 18268439103490679156", "14251757 5 18337109094040560646", "14363568 33 16894848020814161442", "14790565 3 18266744567394141890", "15021287 119 17385442099483336724", "15042514 8 18047189932163847047", "15230672 131 18264775355888205270", "15324884 4 16884148175180357981", "15361156 5 18058731459060943308", "15439362 3 17759231904161951077", "15927050 60 18126005958047419375", "16090146 7 18408327679018137045", "19319366 153 18054794979114819233", "21120745 212 17906194080187634180", "23559900 14 18340477967994140180", "283562 15 18413103962119146333", "4144715 1 18342180016579094256", "4409770 3 18189327030433816135", "4616759 239 18199173153229748864", "469060 322 18337405880971983625", "563151 97 18266449907032194845", "57527295 17 17274533227037541444", "6058803 2 17624398794001939749", "6691757 9 18338223900447837296", "6697151 62 17549246486384752615", "70251023 43 17252304709427966378", "79837 15 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Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 11, 21, 22, 12, 19, 2, 29, 13, 18, 8, 14, 17, 26, 31, 28, 24, 10, 30, 16, 3, 9, 15, 7, 33, 20, 4, 32, 5, 23, 6, 25 } } } } }, 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 { "40", "1 -0.57", "10 0.22", "11 0.22", "12 0.3", "13 -0.16", "14 0.48", "15 -0.33", "16 -0.1", "18 0.63", "19 -0.2", "2 -0.57", "20 -0.2", "21 0.57", "22 -0.15", "23 0.28", "24 0.06", "25 -0.15", "26 0.26", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.08", "32 0.28", "33 0.28", "34 0.28", "4 -0.56", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "5 -0.36", "50 0.15", "58 0.15", "59 0.15", "6 -0.51", "64 0.4", "7 -0.66", "8 0.05", "9 0.16" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "4 6 9 10 11 rings", "5 8 13 15 17 22 rings", "6 17 22 25 29 30 31 rings", "6 4 24 27 28 32 33 rings", "6 7 9 12 13 14 15 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }