PC-Compounds ::= { { id { id cid 60191439 }, 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 }, 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, 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, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 13, 48, 14, 18, 33, 36, 8, 10, 14, 11, 15, 18, 18, 29, 60, 9, 11, 37, 10, 12, 38, 13, 39, 40, 41, 16, 17, 42, 43, 15, 44, 45, 19, 46, 20, 47, 22, 49, 22, 50, 23, 24, 27, 51, 28, 25, 52, 53, 26, 54, 55, 26, 56, 57, 58, 59, 30, 61, 62, 30, 31, 32, 33, 63, 34, 64, 35, 35, 65, 66, 67, 68, 69 }, order { single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 10, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 9, below 39, 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, 68, 69 }, conformers { { x { { -14827, 10, -4 }, { 26697, 10, -4 }, { 35618, 10, -4 }, { 92542, 10, -4 }, { 11998, 10, -4 }, { 31421, 10, -4 }, { 52148, 10, -4 }, { 8228, 10, -4 }, { -4846, 10, -4 }, { -1389, 10, -4 }, { 18425, 10, -4 }, { -18066, 10, -4 }, { -1403, 10, -4 }, { 24407, 10, -4 }, { 35631, 10, -4 }, { -2958, 10, -3 }, { -1854, 10, -3 }, { 39529, 10, -4 }, { -41571, 10, -4 }, { -3053, 10, -3 }, { -88152, 10, -4 }, { -42046, 10, -4 }, { -8487, 10, -3 }, { -101349, 10, -4 }, { -98341, 10, -4 }, { -108943, 10, -4 }, { -77292, 10, -4 }, { -5433, 10, -3 }, { 60082, 10, -4 }, { -64667, 10, -4 }, { 72555, 10, -4 }, { 55431, 10, -4 }, { 80375, 10, -4 }, { 63252, 10, -4 }, { 75724, 10, -4 }, { 96683, 10, -4 }, { 7081, 10, -4 }, { -4085, 10, -4 }, { -5842, 10, -4 }, { 16103, 10, -4 }, { 19022, 10, -4 }, { 3022, 10, -4 }, { 3899, 10, -4 }, { 42197, 10, -4 }, { 41275, 10, -4 }, { -29482, 10, -4 }, { -969, 10, -3 }, { -14534, 10, -4 }, { -50466, 10, -4 }, { -30746, 10, -4 }, { -89889, 10, -4 }, { -80876, 10, -4 }, { -77587, 10, -4 }, { -106892, 10, -4 }, { -99649, 10, -4 }, { -99806, 10, -4 }, { -98957, 10, -4 }, { -115112, 10, -4 }, { -115637, 10, -4 }, { 56033, 10, -4 }, { -80508, 10, -4 }, { -75655, 10, -4 }, { 75684, 10, -4 }, { 4574, 10, -3 }, { 59614, 10, -4 }, { 81765, 10, -4 }, { 97833, 10, -4 }, { 90033, 10, -4 }, { 106572, 10, -4 } }, y { { 48356, 10, -4 }, { 38925, 10, -4 }, { -11229, 10, -4 }, { -19494, 10, -4 }, { 23421, 10, -4 }, { 901, 10, -3 }, { -1894, 10, -4 }, { 12015, 10, -4 }, { 19764, 10, -4 }, { 28683, 10, -4 }, { 10391, 10, -4 }, { 11894, 10, -4 }, { 43681, 10, -4 }, { 28601, 10, -4 }, { 20063, 10, -4 }, { 17624, 10, -4 }, { -963, 10, -4 }, { -2215, 10, -4 }, { 10498, 10, -4 }, { -8088, 10, -4 }, { -1575, 10, -3 }, { -2359, 10, -4 }, { -13556, 10, -4 }, { -23368, 10, -4 }, { -10174, 10, -4 }, { -16594, 10, -4 }, { -23264, 10, -4 }, { -9656, 10, -4 }, { -12921, 10, -4 }, { -15776, 10, -4 }, { -10754, 10, -4 }, { -25934, 10, -4 }, { -21602, 10, -4 }, { -36781, 10, -4 }, { -34615, 10, -4 }, { -5938, 10, -4 }, { 3039, 10, -4 }, { 2549, 10, -3 }, { 25521, 10, -4 }, { 1689, 10, -4 }, { 1916, 10, -3 }, { 46793, 10, -4 }, { 48651, 10, -4 }, { 26554, 10, -4 }, { 15992, 10, -4 }, { 27606, 10, -4 }, { -5548, 10, -4 }, { 58011, 10, -4 }, { 151, 10, -2 }, { -18093, 10, -4 }, { -599, 10, -3 }, { -2271, 10, -3 }, { -5544, 10, -4 }, { -22991, 10, -4 }, { -3392, 10, -3 }, { 686, 10, -4 }, { -13824, 10, -4 }, { -23778, 10, -4 }, { -8864, 10, -4 }, { 7212, 10, -4 }, { -25005, 10, -4 }, { -33141, 10, -4 }, { -436, 10, -4 }, { -28227, 10, -4 }, { -46917, 10, -4 }, { -43105, 10, -4 }, { -883, 10, -4 }, { -489, 10, -4 }, { -613, 10, -3 } }, z { { 3954, 10, -4 }, { 12401, 10, -4 }, { -1895, 10, -3 }, { 14077, 10, -4 }, { 3951, 10, -4 }, { -8455, 10, -4 }, { -5513, 10, -4 }, { -4154, 10, -4 }, { -6868, 10, -4 }, { 5226, 10, -4 }, { -15192, 10, -4 }, { -6855, 10, -4 }, { 3486, 10, -4 }, { 6145, 10, -4 }, { 4, 10, -2 }, { -1458, 10, -4 }, { -12246, 10, -4 }, { -11501, 10, -4 }, { -1451, 10, -4 }, { -12239, 10, -4 }, { 67, 10, -3 }, { -684, 10, -3 }, { 15405, 10, -4 }, { 1376, 10, -4 }, { 21708, 10, -4 }, { 12742, 10, -4 }, { -6828, 10, -4 }, { -6838, 10, -4 }, { -1473, 10, -4 }, { -683, 10, -3 }, { 4387, 10, -4 }, { -3365, 10, -4 }, { 8352, 10, -4 }, { 6, 10, -2 }, { 6458, 10, -4 }, { 15717, 10, -4 }, { 2072, 10, -4 }, { -16273, 10, -4 }, { 14751, 10, -4 }, { -21392, 10, -4 }, { -21747, 10, -4 }, { -6038, 10, -4 }, { 11663, 10, -4 }, { -5495, 10, -4 }, { 8849, 10, -4 }, { 2767, 10, -4 }, { -16565, 10, -4 }, { 2836, 10, -4 }, { 2788, 10, -4 }, { -16494, 10, -4 }, { -4086, 10, -4 }, { 19947, 10, -4 }, { 17005, 10, -4 }, { -8052, 10, -4 }, { 3852, 10, -4 }, { 21977, 10, -4 }, { 3201, 10, -3 }, { 18235, 10, -4 }, { 8794, 10, -4 }, { -3237, 10, -4 }, { -17165, 10, -4 }, { -2348, 10, -4 }, { 5621, 10, -4 }, { -7625, 10, -4 }, { -817, 10, -4 }, { 9539, 10, -4 }, { 6069, 10, -4 }, { 22504, 10, -4 }, { 20415, 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 "039672CF00000003" }, { 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 { 1067982, 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 { 56129, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version 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-2 }, { -144, 10, -2 }, { 76, 10, -2 }, { -31, 10, -2 }, { -5, 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 { 1504685, 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 { 3845, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 90, 89, 105, 27, 93, 107, 74, 80, 11, 69, 91, 32, 104, 100, 98, 83, 61, 45, 21, 42, 62, 106, 9, 41, 103, 36, 65, 108, 37, 97, 76, 31, 71, 95, 56, 59, 102, 110, 43, 26, 35, 88, 17, 66, 68, 111, 38, 109, 64, 94, 52, 57, 73, 15, 12, 87, 113, 28, 46, 81, 101, 63, 49, 34, 33, 72, 58, 75, 53, 5, 50, 39, 44, 14, 13, 16, 40, 99, 22, 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"Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 5 8 9 10 rings", "5 21 23 24 25 26 rings", "6 12 16 17 19 20 22 rings", "6 29 31 32 33 34 35 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }