PC-Compounds ::= { { id { id cid 71298180 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 18, 22, 19, 23, 22, 28, 25, 29, 20, 56, 29, 33, 23, 59, 24, 62, 26, 63, 27, 64, 30, 65, 31, 66, 32, 67, 34, 68, 35, 72, 36, 21, 36, 55, 19, 20, 38, 25, 39, 21, 40, 23, 41, 24, 42, 43, 26, 44, 45, 46, 27, 47, 28, 48, 34, 49, 30, 50, 31, 51, 32, 52, 33, 53, 35, 54, 57, 58, 60, 61, 37, 69, 70, 71 }, order { 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, 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 } }, stereo { tetrahedral { center 18, above 1, top 20, bottom 19, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 18, bottom 25, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 18, bottom 21, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 17, top 23, bottom 20, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 24, bottom 3, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 7, bottom 21, below 43, parity any, type tetrahedral }, tetrahedral { center 24, above 8, top 22, bottom 26, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 9, top 27, bottom 24, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 10, top 28, bottom 26, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 3, top 27, bottom 34, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 30, bottom 6, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 11, top 29, bottom 31, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 12, top 32, bottom 30, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 13, top 33, bottom 31, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 6, top 32, bottom 35, below 54, 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 }, conformers { { x { { 6807, 10, -4 }, { 21596, 10, -4 }, { 9448, 10, -4 }, { -11861, 10, -4 }, { 33775, 10, -4 }, { -2832, 10, -3 }, { 35264, 10, -4 }, { -1952, 10, -3 }, { -23038, 10, -4 }, { 295, 10, -3 }, { -3169, 10, -3 }, { -58112, 10, -4 }, { -51877, 10, -4 }, { 19089, 10, -4 }, { -36149, 10, -4 }, { 64743, 10, -4 }, { 53036, 10, -4 }, { 15659, 10, -4 }, { 11884, 10, -4 }, { 29932, 10, -4 }, { 39669, 10, -4 }, { -25, 10, -4 }, { 34749, 10, -4 }, { -9348, 10, -4 }, { -16, 10, -2 }, { -1586, 10, -3 }, { -5374, 10, -4 }, { 333, 10, -3 }, { -24825, 10, -4 }, { -34738, 10, -4 }, { -49081, 10, -4 }, { -5201, 10, -3 }, { -41304, 10, -4 }, { 14526, 10, -4 }, { -43197, 10, -4 }, { 64444, 10, -4 }, { 77031, 10, -4 }, { 15267, 10, -4 }, { 11265, 10, -4 }, { 30361, 10, -4 }, { 40087, 10, -4 }, { -5844, 10, -4 }, { 41318, 10, -4 }, { -3953, 10, -4 }, { -2336, 10, -4 }, { -2648, 10, -4 }, { -23193, 10, -4 }, { -10325, 10, -4 }, { -289, 10, -3 }, { -24714, 10, -4 }, { -33666, 10, -4 }, { -50663, 10, -4 }, { -62044, 10, -4 }, { -41478, 10, -4 }, { 54032, 10, -4 }, { 33306, 10, -4 }, { 23017, 10, -4 }, { 10908, 10, -4 }, { 36221, 10, -4 }, { -39286, 10, -4 }, { -53748, 10, -4 }, { -24461, 10, -4 }, { -26995, 10, -4 }, { 8283, 10, -4 }, { -32582, 10, -4 }, { -67136, 10, -4 }, { -55455, 10, -4 }, { 26187, 10, -4 }, { 77767, 10, -4 }, { 85737, 10, -4 }, { 76932, 10, -4 }, { -37516, 10, -4 } }, y { { -2364, 10, -4 }, { 25956, 10, -4 }, { -22726, 10, -4 }, { 1869, 10, -3 }, { -11164, 10, -4 }, { 8455, 10, -4 }, { 31844, 10, -4 }, { -10062, 10, -4 }, { -38729, 10, -4 }, { -46668, 10, -4 }, { 35482, 10, -4 }, { 23718, 10, -4 }, { -951, 10, -4 }, { -36818, 10, -4 }, { -1911, 10, -4 }, { 12705, 10, -4 }, { 10484, 10, -4 }, { 4155, 10, -4 }, { 18948, 10, -4 }, { 2543, 10, -4 }, { 1113, 10, -3 }, { -13207, 10, -4 }, { 2561, 10, -3 }, { -19519, 10, -4 }, { 20778, 10, -4 }, { -32172, 10, -4 }, { -41601, 10, -4 }, { -34011, 10, -4 }, { 20242, 10, -4 }, { 22834, 10, -4 }, { 23065, 10, -4 }, { 10689, 10, -4 }, { 9203, 10, -4 }, { -42662, 10, -4 }, { -3427, 10, -4 }, { 11333, 10, -4 }, { 10129, 10, -4 }, { -401, 10, -4 }, { 23558, 10, -4 }, { 4983, 10, -4 }, { 7051, 10, -4 }, { -9221, 10, -4 }, { 31288, 10, -4 }, { -21715, 10, -4 }, { 31005, 10, -4 }, { 13924, 10, -4 }, { -29448, 10, -4 }, { -50198, 10, -4 }, { -30293, 10, -4 }, { 28848, 10, -4 }, { 15349, 10, -4 }, { 32138, 10, -4 }, { 11462, 10, -4 }, { 17951, 10, -4 }, { 9891, 10, -4 }, { -13599, 10, -4 }, { -43337, 10, -4 }, { -52714, 10, -4 }, { 41401, 10, -4 }, { -12283, 10, -4 }, { -4966, 10, -4 }, { -7993, 10, -4 }, { -46765, 10, -4 }, { -53908, 10, -4 }, { 423, 10, -2 }, { 23753, 10, -4 }, { -8345, 10, -4 }, { -42503, 10, -4 }, { 34, 10, -4 }, { 12052, 10, -4 }, { 17421, 10, -4 }, { -10051, 10, -4 } }, z { { -10782, 10, -4 }, { 7557, 10, -4 }, { 323, 10, -4 }, { -29, 10, -2 }, { -578, 10, -3 }, { 10109, 10, -4 }, { -10853, 10, -4 }, { -18163, 10, -4 }, { -19711, 10, -4 }, { -13834, 10, -4 }, { -14374, 10, -4 }, { -14227, 10, -4 }, { -3025, 10, -4 }, { 24431, 10, -4 }, { 36642, 10, -4 }, { 15628, 10, -4 }, { -4371, 10, -4 }, { -1707, 10, -4 }, { -287, 10, -4 }, { -7034, 10, -4 }, { 1078, 10, -4 }, { -4499, 10, -4 }, { 1966, 10, -4 }, { -14866, 10, -4 }, { 6627, 10, -4 }, { -9292, 10, -4 }, { -3382, 10, -4 }, { 6694, 10, -4 }, { 2865, 10, -4 }, { -8501, 10, -4 }, { -3224, 10, -4 }, { 5265, 10, -4 }, { 1613, 10, -3 }, { 12362, 10, -4 }, { 2445, 10, -3 }, { 3426, 10, -4 }, { -4741, 10, -4 }, { 8299, 10, -4 }, { -10237, 10, -4 }, { -17716, 10, -4 }, { 11274, 10, -4 }, { 3916, 10, -4 }, { 8656, 10, -4 }, { -24153, 10, -4 }, { 10539, 10, -4 }, { 15122, 10, -4 }, { -1596, 10, -4 }, { 1278, 10, -4 }, { 14948, 10, -4 }, { 9699, 10, -4 }, { -16433, 10, -4 }, { 2738, 10, -4 }, { 9607, 10, -4 }, { 22767, 10, -4 }, { -14466, 10, -4 }, { 3623, 10, -4 }, { 5483, 10, -4 }, { 14739, 10, -4 }, { -9347, 10, -4 }, { 19333, 10, -4 }, { 26919, 10, -4 }, { -10045, 10, -4 }, { -15926, 10, -4 }, { -10143, 10, -4 }, { -7498, 10, -4 }, { -10603, 10, -4 }, { 217, 10, -3 }, { 27872, 10, -4 }, { -888, 10, -3 }, { 159, 10, -3 }, { -12892, 10, -4 }, { 41782, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FEC8400000002" }, { 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 { 1001528, 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 { 152481, 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 { "1100329 8 18340197476269482806", "11007060 377 18270958063318821808", "11136131 41 18262227803550539626", "11991303 11 18336839696643833756", "12156800 1 17841117212481059779", "12160290 23 17908455740955541359", "12553582 1 17115805314806479303", "12788726 201 17906160012322224522", "13583140 156 18189064096730240475", "140371 6 17328294157220601940", "14856354 85 17095250236888596280", "14866123 147 18339921623367948306", 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}, { 111, 10, -2 }, { -228, 10, -2 }, { 104, 10, -2 }, { -15, 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 { 1364953, 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 { 3708, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 29, 19, 51, 47, 50, 43, 32, 44, 35, 25, 14, 34, 23, 18, 46, 48, 53, 39, 28, 52, 17, 12, 15, 42, 4, 24, 40, 21, 1, 33, 9, 36, 8, 54, 13, 26, 22, 7, 41, 11, 31, 49, 30, 38, 5, 45, 10, 27, 6, 20, 37, 16, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", 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value slist { "30", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 14 donor", "1 15 acceptor", "1 15 donor", "1 16 acceptor", "1 17 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 18 19 20 21 23 rings", "6 3 22 24 26 27 28 rings", "6 6 29 30 31 32 33 rings" } } }, count { heavy-atom 37, atom-chiral 15, atom-chiral-def 14, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }