PC-Compounds ::= { { id { id cid 70268900 }, 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, n, n, n, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 16, 23, 16, 30, 32, 31, 33, 11, 12, 15, 13, 14, 41, 18, 19, 20, 15, 20, 21, 22, 50, 20, 24, 13, 16, 34, 14, 35, 36, 37, 38, 39, 40, 17, 24, 25, 21, 42, 43, 22, 44, 45, 46, 47, 48, 49, 27, 28, 29, 26, 30, 51, 31, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 31, 62, 63, 64, 65, 66, 67 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 13, bottom 16, below 34, parity any, 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 { { 1122, 10, -3 }, { -11677, 10, -4 }, { -46647, 10, -4 }, { -36884, 10, -4 }, { -5589, 10, -4 }, { -9568, 10, -4 }, { 29381, 10, -4 }, { 11999, 10, -4 }, { 57243, 10, -4 }, { 7608, 10, -4 }, { -104, 10, -4 }, { -8638, 10, -4 }, { -8159, 10, -4 }, { -16462, 10, -4 }, { -1257, 10, -4 }, { -1166, 10, -4 }, { -1064, 10, -3 }, { 39077, 10, -4 }, { 33799, 10, -4 }, { 15675, 10, -4 }, { 52745, 10, -4 }, { 47648, 10, -4 }, { 1167, 10, -3 }, { -5571, 10, -4 }, { -2444, 10, -3 }, { -14659, 10, -4 }, { 3021, 10, -4 }, { 26237, 10, -4 }, { 6416, 10, -4 }, { -33295, 10, -4 }, { -28396, 10, -4 }, { -50818, 10, -4 }, { -39769, 10, -4 }, { 10372, 10, -4 }, { -14557, 10, -4 }, { 744, 10, -4 }, { -31, 10, -2 }, { -18136, 10, -4 }, { -26543, 10, -4 }, { -17662, 10, -4 }, { -15046, 10, -4 }, { 35965, 10, -4 }, { 39834, 10, -4 }, { 3396, 10, -3 }, { 27023, 10, -4 }, { 60056, 10, -4 }, { 52346, 10, -4 }, { 47087, 10, -4 }, { 51194, 10, -4 }, { 66324, 10, -4 }, { -27827, 10, -4 }, { -11003, 10, -4 }, { 5256, 10, -4 }, { 4918, 10, -4 }, { -7737, 10, -4 }, { 27406, 10, -4 }, { 30175, 10, -4 }, { 32543, 10, -4 }, { 8967, 10, -4 }, { -4434, 10, -4 }, { 10843, 10, -4 }, { -61726, 10, -4 }, { -46855, 10, -4 }, { -48466, 10, -4 }, { -46711, 10, -4 }, { -30628, 10, -4 }, { -4449, 10, -3 } }, y { { -2733, 10, -3 }, { -24337, 10, -4 }, { 12411, 10, -4 }, { 36827, 10, -4 }, { -1359, 10, -3 }, { -38525, 10, -4 }, { 16175, 10, -4 }, { 1265, 10, -4 }, { 21999, 10, -4 }, { 23064, 10, -4 }, { -2601, 10, -3 }, { -13861, 10, -4 }, { -38182, 10, -4 }, { -26437, 10, -4 }, { -1066, 10, -4 }, { -25755, 10, -4 }, { 8108, 10, -4 }, { 5259, 10, -4 }, { 29295, 10, -4 }, { 13351, 10, -4 }, { 9506, 10, -4 }, { 32683, 10, -4 }, { -27282, 10, -4 }, { 20407, 10, -4 }, { 5441, 10, -4 }, { 29846, 10, -4 }, { -38766, 10, -4 }, { -29231, 10, -4 }, { -13828, 10, -4 }, { 15053, 10, -4 }, { 27269, 10, -4 }, { -367, 10, -4 }, { 36606, 10, -4 }, { -27085, 10, -4 }, { -5099, 10, -4 }, { -13514, 10, -4 }, { -47351, 10, -4 }, { -38408, 10, -4 }, { -26032, 10, -4 }, { -26857, 10, -4 }, { -46705, 10, -4 }, { -3657, 10, -4 }, { 2428, 10, -4 }, { 29239, 10, -4 }, { 37294, 10, -4 }, { 1636, 10, -4 }, { 10624, 10, -4 }, { 34503, 10, -4 }, { 41956, 10, -4 }, { 24558, 10, -4 }, { -4235, 10, -4 }, { 39471, 10, -4 }, { -40786, 10, -4 }, { -47964, 10, -4 }, { -36887, 10, -4 }, { -29289, 10, -4 }, { -38661, 10, -4 }, { -21269, 10, -4 }, { -12396, 10, -4 }, { -12675, 10, -4 }, { -5557, 10, -4 }, { -732, 10, -4 }, { -8488, 10, -4 }, { -1673, 10, -4 }, { 44763, 10, -4 }, { 38124, 10, -4 }, { 27139, 10, -4 } }, z { { 11968, 10, -4 }, { 12591, 10, -4 }, { 406, 10, -4 }, { 9371, 10, -4 }, { -14174, 10, -4 }, { -27768, 10, -4 }, { -5469, 10, -4 }, { -9851, 10, -4 }, { -3305, 10, -4 }, { -567, 10, -4 }, { -8473, 10, -4 }, { -28577, 10, -4 }, { -13216, 10, -4 }, { -32262, 10, -4 }, { -9506, 10, -4 }, { 6491, 10, -4 }, { -4863, 10, -4 }, { -4057, 10, -4 }, { -549, 10, -4 }, { -53, 10, -2 }, { -9421, 10, -4 }, { -6053, 10, -4 }, { 26272, 10, -4 }, { -36, 10, -3 }, { -46, 10, -2 }, { 4362, 10, -4 }, { 31447, 10, -4 }, { 30423, 10, -4 }, { 31258, 10, -4 }, { 169, 10, -4 }, { 4655, 10, -4 }, { -4379, 10, -4 }, { 23336, 10, -4 }, { -11578, 10, -4 }, { -31504, 10, -4 }, { -34272, 10, -4 }, { -9952, 10, -4 }, { -8622, 10, -4 }, { -27944, 10, -4 }, { -43143, 10, -4 }, { -30422, 10, -4 }, { -9625, 10, -4 }, { 6519, 10, -4 }, { 10425, 10, -4 }, { -3779, 10, -4 }, { -7272, 10, -4 }, { -20331, 10, -4 }, { -1686, 10, -3 }, { -1422, 10, -4 }, { -7172, 10, -4 }, { -8119, 10, -4 }, { 7908, 10, -4 }, { 41991, 10, -4 }, { 25793, 10, -4 }, { 31028, 10, -4 }, { 41308, 10, -4 }, { 2646, 10, -3 }, { 26299, 10, -4 }, { 41825, 10, -4 }, { 30642, 10, -4 }, { 25582, 10, -4 }, { -3481, 10, -4 }, { 1813, 10, -4 }, { -14998, 10, -4 }, { 25531, 10, -4 }, { 29163, 10, -4 }, { 26149, 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 "043037E400000001" }, { 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 { 1291202, 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 { 66007, 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 { "11763715 3 17480248691383093087", "12788726 201 18049717713790570840", "14028597 1 18047723139315301675", "14400156 260 18055891394983148823", "14790565 3 18201731612732921764", "14844126 61 18056476390666213436", "15361156 5 18051429641164699124", "15420108 30 18127118684946907740", "15475509 35 16884175714558295497", "15664445 248 17404033521646265605", "17974551 9 16385388225683958731", "17980427 23 17763717929130987373", "19319366 153 18260540168938237784", "20101258 96 17622737826505229196", "20642791 239 17031851198135481502", "21421861 104 17831312596660701481", "21796203 349 17181406615025628049", "23559900 14 17196007043232796757", "3383291 50 18273220777161338902", "3411729 13 18050019800315984617", "394222 165 18267870488470230025", "484985 159 17534057747301518002", "59755656 520 17895187874567644156", "9841814 1 17398129157428094929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62576, 10, -2 }, { 795, 10, -2 }, { 624, 10, -2 }, { 314, 10, -2 }, { 475, 10, -2 }, { 194, 10, -2 }, { -104, 10, -2 }, { -1085, 10, -2 }, { 25, 10, -2 }, { -45, 10, -2 }, { -215, 10, -2 }, { -42, 10, -2 }, { 476, 10, -2 }, { -47, 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 { 1331124, 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 { 3474, 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 { 1, 24, 36, 73, 61, 17, 29, 48, 23, 50, 11, 72, 34, 60, 16, 57, 14, 53, 52, 32, 25, 33, 28, 39, 67, 41, 31, 69, 64, 70, 44, 71, 21, 45, 59, 65, 42, 12, 26, 62, 66, 38, 47, 63, 46, 6, 43, 30, 37, 74, 35, 68, 40, 51, 27, 55, 18, 54, 58, 56, 20, 49, 22, 19, 3, 75, 10, 7, 15, 5, 8, 13, 2, 9, 4 } } } } }, 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 { "33", "1 -0.43", "10 -0.62", "11 0.43", "12 0.37", "13 0.27", "14 0.27", "15 0.41", "16 0.66", "18 0.37", "19 0.37", "2 -0.57", "20 0.72", "21 0.27", "22 0.27", "23 0.28", "24 0.31", "25 -0.15", "26 -0.15", "3 -0.36", "30 0.08", "31 0.08", "32 0.28", "33 0.28", "4 -0.36", "41 0.36", "5 -0.84", "50 0.36", "51 0.15", "52 0.15", "6 -0.9", "7 -0.84", "8 -0.62", "9 -0.9" } }, { 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 9 cation", "1 9 donor", "4 23 27 28 29 hydrophobe", "4 7 8 10 20 cation", "6 17 24 25 26 30 31 rings", "6 5 6 11 12 13 14 rings", "6 7 9 18 19 21 22 rings", "6 8 10 15 17 20 24 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }