PC-Compounds ::= { { id { id cid 67950771 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45 }, aid2 { 5, 11, 17, 6, 14, 25, 5, 7, 8, 13, 6, 9, 12, 16, 10, 10, 15, 46, 47, 11, 19, 18, 48, 49, 50, 22, 14, 23, 51, 52, 53, 26, 20, 54, 55, 56, 57, 58, 21, 59, 60, 24, 61, 62, 29, 63, 28, 64, 65, 27, 66, 67, 30, 68, 32, 69, 31, 70, 71, 72, 73, 74, 33, 75, 36, 37, 76, 34, 77, 78, 30, 79, 80, 35, 81, 82, 33, 83, 84, 38, 39, 85, 40, 41, 86, 87, 88, 89, 90, 91, 92, 42, 93, 43, 94, 44, 95, 45, 96, 43, 97, 98, 45, 99, 100 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 5, top 7, bottom 8, below 13, parity any, type tetrahedral }, tetrahedral { center 4, above 6, top 9, bottom 12, below 16, parity any, type tetrahedral }, planar { left 5, ltop 1, lbottom 3, right 10, rtop 6, rbottom 50, parity any, type planar } }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, conformers { { x { { 16736, 10, -4 }, { -7341, 10, -4 }, { 17833, 10, -4 }, { -18867, 10, -4 }, { 9744, 10, -4 }, { -8755, 10, -4 }, { 22264, 10, -4 }, { 2989, 10, -3 }, { -30952, 10, -4 }, { -1997, 10, -4 }, { 28593, 10, -4 }, { -22626, 10, -4 }, { 10043, 10, -4 }, { -15555, 10, -4 }, { 29742, 10, -4 }, { -12143, 10, -4 }, { 13195, 10, -4 }, { -36617, 10, -4 }, { 40846, 10, -4 }, { 344, 10, -2 }, { 23829, 10, -4 }, { 38394, 10, -4 }, { -31412, 10, -4 }, { -48494, 10, -4 }, { 1116, 10, -4 }, { -16964, 10, -4 }, { 20984, 10, -4 }, { 42215, 10, -4 }, { 50689, 10, -4 }, { 49473, 10, -4 }, { -54029, 10, -4 }, { -32978, 10, -4 }, { -25811, 10, -4 }, { 46574, 10, -4 }, { -66047, 10, -4 }, { 31701, 10, -4 }, { 19911, 10, -4 }, { 34894, 10, -4 }, { 54624, 10, -4 }, { -77995, 10, -4 }, { -71422, 10, -4 }, { 36284, 10, -4 }, { 48429, 10, -4 }, { -88223, 10, -4 }, { -84175, 10, -4 }, { 13549, 10, -4 }, { 28715, 10, -4 }, { -3879, 10, -3 }, { -27981, 10, -4 }, { -6638, 10, -4 }, { 1091, 10, -4 }, { 6808, 10, -4 }, { 16166, 10, -4 }, { 23494, 10, -4 }, { 38618, 10, -4 }, { -7803, 10, -4 }, { -20024, 10, -4 }, { -5514, 10, -4 }, { 4247, 10, -4 }, { 12904, 10, -4 }, { -29143, 10, -4 }, { -4002, 10, -3 }, { 41807, 10, -4 }, { 40725, 10, -4 }, { 25599, 10, -4 }, { 3395, 10, -3 }, { 24474, 10, -4 }, { 37548, 10, -4 }, { -36951, 10, -4 }, { -45382, 10, -4 }, { -56217, 10, -4 }, { 8497, 10, -4 }, { -5236, 10, -4 }, { 6189, 10, -4 }, { -11498, 10, -4 }, { 1139, 10, -3 }, { 36062, 10, -4 }, { 51055, 10, -4 }, { 5936, 10, -3 }, { 57152, 10, -4 }, { -46144, 10, -4 }, { -56672, 10, -4 }, { -39805, 10, -4 }, { -27169, 10, -4 }, { 52388, 10, -4 }, { -6353, 10, -3 }, { 41521, 10, -4 }, { 32487, 10, -4 }, { 29254, 10, -4 }, { 28791, 10, -4 }, { 18894, 10, -4 }, { 11103, 10, -4 }, { 26739, 10, -4 }, { 63991, 10, -4 }, { -78438, 10, -4 }, { -6586, 10, -3 }, { 29516, 10, -4 }, { 51879, 10, -4 }, { -98065, 10, -4 }, { -90584, 10, -4 } }, y { { -16222, 10, -4 }, { -4533, 10, -4 }, { 1292, 10, -4 }, { -1843, 10, -3 }, { -5101, 10, -4 }, { -6991, 10, -4 }, { 15601, 10, -4 }, { -7972, 10, -4 }, { -13506, 10, -4 }, { -227, 10, -4 }, { -17962, 10, -4 }, { -21615, 10, -4 }, { 913, 10, -4 }, { -13147, 10, -4 }, { 1603, 10, -3 }, { -3038, 10, -3 }, { -25307, 10, -4 }, { -658, 10, -4 }, { -7526, 10, -4 }, { 30254, 10, -4 }, { -25192, 10, -4 }, { -27668, 10, -4 }, { -31037, 10, -4 }, { 4397, 10, -4 }, { 5353, 10, -4 }, { -13749, 10, -4 }, { -3448, 10, -3 }, { 30763, 10, -4 }, { -17305, 10, -4 }, { -27292, 10, -4 }, { 17459, 10, -4 }, { -31804, 10, -4 }, { -23229, 10, -4 }, { 4494, 10, -3 }, { 2234, 10, -3 }, { -33458, 10, -4 }, { -48967, 10, -4 }, { 5388, 10, -3 }, { 45593, 10, -4 }, { 13281, 10, -4 }, { 35419, 10, -4 }, { 58656, 10, -4 }, { 53555, 10, -4 }, { 20203, 10, -4 }, { 33829, 10, -4 }, { 22257, 10, -4 }, { 19541, 10, -4 }, { -21185, 10, -4 }, { -11616, 10, -4 }, { 8549, 10, -4 }, { 7217, 10, -4 }, { -927, 10, -3 }, { 451, 10, -3 }, { 12578, 10, -4 }, { 9614, 10, -4 }, { -37682, 10, -4 }, { -36368, 10, -4 }, { -27798, 10, -4 }, { -2373, 10, -3 }, { -35401, 10, -4 }, { 7333, 10, -4 }, { -2263, 10, -4 }, { 181, 10, -4 }, { 33962, 10, -4 }, { 3676, 10, -3 }, { -27325, 10, -4 }, { -14926, 10, -4 }, { -36076, 10, -4 }, { -37679, 10, -4 }, { 5977, 10, -4 }, { -3373, 10, -4 }, { 89, 10, -4 }, { 11739, 10, -4 }, { 11604, 10, -4 }, { -7224, 10, -4 }, { -31626, 10, -4 }, { 26584, 10, -4 }, { 24305, 10, -4 }, { -17226, 10, -4 }, { -34941, 10, -4 }, { 25095, 10, -4 }, { 16019, 10, -4 }, { -39109, 10, -4 }, { -23995, 10, -4 }, { 49266, 10, -4 }, { 23409, 10, -4 }, { -36454, 10, -4 }, { -23171, 10, -4 }, { -3988, 10, -3 }, { -51962, 10, -4 }, { -55808, 10, -4 }, { -50467, 10, -4 }, { 56327, 10, -4 }, { 40494, 10, -4 }, { 2871, 10, -4 }, { 44661, 10, -4 }, { 65378, 10, -4 }, { 55927, 10, -4 }, { 1636, 10, -3 }, { 41469, 10, -4 } }, z { { -10053, 10, -4 }, { 13194, 10, -4 }, { -26422, 10, -4 }, { -1891, 10, -4 }, { -14786, 10, -4 }, { 501, 10, -4 }, { -23069, 10, -4 }, { -27098, 10, -4 }, { -9891, 10, -4 }, { -10487, 10, -4 }, { -17261, 10, -4 }, { 12281, 10, -4 }, { -39642, 10, -4 }, { 20762, 10, -4 }, { -9806, 10, -4 }, { -8695, 10, -4 }, { 642, 10, -4 }, { -3946, 10, -4 }, { -35591, 10, -4 }, { -6652, 10, -4 }, { 11615, 10, -4 }, { -15877, 10, -4 }, { 17368, 10, -4 }, { -12151, 10, -4 }, { 20071, 10, -4 }, { 34533, 10, -4 }, { 23594, 10, -4 }, { 6475, 10, -4 }, { -34174, 10, -4 }, { -24398, 10, -4 }, { -6459, 10, -4 }, { 31227, 10, -4 }, { 39737, 10, -4 }, { 9815, 10, -4 }, { -14389, 10, -4 }, { 34455, 10, -4 }, { 18751, 10, -4 }, { 13128, 10, -4 }, { 22548, 10, -4 }, { -12813, 10, -4 }, { -9151, 10, -4 }, { 25577, 10, -4 }, { 31374, 10, -4 }, { -76, 10, -2 }, { -5345, 10, -4 }, { -22574, 10, -4 }, { -31033, 10, -4 }, { -10199, 10, -4 }, { -20291, 10, -4 }, { -14804, 10, -4 }, { -39193, 10, -4 }, { -42123, 10, -4 }, { -47993, 10, -4 }, { -1534, 10, -4 }, { -10046, 10, -4 }, { -1812, 10, -4 }, { -13524, 10, -4 }, { -16962, 10, -4 }, { 6165, 10, -4 }, { -3605, 10, -4 }, { -3707, 10, -4 }, { 6346, 10, -4 }, { -43159, 10, -4 }, { -14812, 10, -4 }, { -6168, 10, -4 }, { 8234, 10, -4 }, { 15493, 10, -4 }, { -9104, 10, -4 }, { 10825, 10, -4 }, { -22551, 10, -4 }, { -12234, 10, -4 }, { 26176, 10, -4 }, { 26279, 10, -4 }, { 12709, 10, -4 }, { 41249, 10, -4 }, { 28084, 10, -4 }, { 14561, 10, -4 }, { 5642, 10, -4 }, { -40722, 10, -4 }, { -2358, 10, -3 }, { -6678, 10, -4 }, { 4106, 10, -4 }, { 35485, 10, -4 }, { 50493, 10, -4 }, { 1584, 10, -4 }, { -25009, 10, -4 }, { 30642, 10, -4 }, { 38126, 10, -4 }, { 4298, 10, -3 }, { 13083, 10, -4 }, { 2725, 10, -3 }, { 12439, 10, -4 }, { 6488, 10, -4 }, { 24244, 10, -4 }, { -15646, 10, -4 }, { -8638, 10, -4 }, { 30596, 10, -4 }, { 41307, 10, -4 }, { -5464, 10, -4 }, { -1251, 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 "040CD8B30000001C" }, { 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 { 1683907, 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 { 50925, 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 { "11578080 2 18339645645653652943", "21049683 118 17821725023239022705", "244849 19 18265348350793516669", "3178227 256 16735239180974183091", "376196 1 18127688456009599284", "44802255 64 17481697976953179408", "508180 173 18196104247817988916", "58083652 198 17987819436285950902", "6086070 43 18269854050375376766" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 91612, 10, -2 }, { 1633, 10, -2 }, { 799, 10, -2 }, { 475, 10, -2 }, { 3901, 10, -2 }, { 1002, 10, -2 }, { -104, 10, -2 }, { 231, 10, -1 }, { 611, 10, -2 }, { -1082, 10, -2 }, { -865, 10, -2 }, { -528, 10, -2 }, { -217, 10, -2 }, { 975, 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 { 1972457, 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 { 5084, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 28, 151, 137, 9, 84, 73, 70, 146, 136, 7, 96, 149, 99, 119, 1, 30, 38, 15, 25, 50, 22, 75, 36, 123, 116, 46, 112, 86, 87, 152, 144, 90, 47, 37, 126, 143, 140, 110, 53, 26, 57, 125, 128, 147, 120, 92, 44, 32, 81, 85, 129, 12, 13, 23, 91, 153, 39, 59, 118, 66, 132, 130, 45, 2, 8, 51, 115, 33, 29, 133, 135, 21, 77, 106, 74, 141, 154, 97, 16, 41, 14, 113, 54, 117, 3, 105, 78, 76, 121, 88, 69, 89, 10, 67, 61, 107, 127, 100, 6, 139, 20, 157, 31, 159, 82, 94, 122, 131, 49, 156, 60, 27, 142, 17, 4, 55, 80, 19, 98, 102, 83, 134, 63, 109, 5, 148, 40, 11, 35, 58, 95, 104, 111, 68, 150, 24, 158, 42, 138, 155, 64, 93, 72, 52, 65, 108, 145, 56, 48, 124, 43, 79, 103, 71, 101, 18, 62, 34, 114 } } } } }, 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 { "48", "1 -0.57", "10 -0.14", "100 0.15", "11 0.1", "12 -0.14", "14 0.3", "17 0.37", "19 -0.15", "2 -0.04", "22 -0.15", "23 -0.15", "25 0.35", "26 -0.15", "29 -0.15", "3 0.28", "30 -0.15", "32 -0.15", "33 -0.15", "34 0.28", "35 0.28", "38 -0.29", "39 -0.29", "4 0.2", "40 -0.29", "41 -0.29", "42 -0.15", "43 -0.15", "44 -0.15", "45 -0.15", "5 -0.04", "50 0.15", "6 0.32", "63 0.15", "68 0.15", "69 0.15", "75 0.15", "79 0.15", "8 -0.14", "80 0.15", "83 0.15", "84 0.15", "93 0.15", "94 0.15", "95 0.15", "96 0.15", "97 0.15", "98 0.15", "99 0.15" } }, { 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 { 15, 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 { "10", "1 1 cation", "3 27 36 37 hydrophobe", "4 7 15 20 28 hydrophobe", "4 9 18 24 31 hydrophobe", "5 1 3 5 8 11 rings", "5 2 4 6 12 14 rings", "5 34 38 39 42 43 rings", "5 35 40 41 44 45 rings", "6 12 14 23 26 32 33 rings", "6 8 11 19 22 29 30 rings" } } }, count { heavy-atom 45, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }