PC-Compounds ::= { { id { id cid 70202657 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 26, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 16, 25, 28, 26, 30, 27, 31, 25, 12, 13, 16, 14, 15, 17, 17, 20, 18, 25, 49, 17, 22, 22, 52, 53, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 18, 19, 45, 46, 47, 48, 21, 23, 22, 24, 26, 50, 27, 51, 27, 29, 54, 55, 32, 33, 56, 57, 58, 59, 60, 61, 34, 62, 35, 63, 36, 64, 36, 65, 66 }, order { double, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 18, above 9, top 16, bottom 19, below 45, 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 }, conformers { { x { { -2992, 10, -3 }, { -61091, 10, -4 }, { 7428, 10, -3 }, { 89006, 10, -4 }, { -40454, 10, -4 }, { -10995, 10, -4 }, { 17059, 10, -4 }, { 35791, 10, -4 }, { -45637, 10, -4 }, { 36669, 10, -4 }, { 56588, 10, -4 }, { -4744, 10, -4 }, { -2111, 10, -4 }, { 10238, 10, -4 }, { 9498, 10, -4 }, { -24642, 10, -4 }, { 30463, 10, -4 }, { -33136, 10, -4 }, { -34617, 10, -4 }, { 48732, 10, -4 }, { 5629, 10, -3 }, { 49608, 10, -4 }, { 55078, 10, -4 }, { 69815, 10, -4 }, { -48327, 10, -4 }, { 68523, 10, -4 }, { 75903, 10, -4 }, { -65173, 10, -4 }, { -79331, 10, -4 }, { 73617, 10, -4 }, { 98649, 10, -4 }, { -81925, 10, -4 }, { -89899, 10, -4 }, { -95088, 10, -4 }, { -103061, 10, -4 }, { -105656, 10, -4 }, { -9524, 10, -4 }, { -6463, 10, -4 }, { -7761, 10, -4 }, { 1637, 10, -4 }, { 11933, 10, -4 }, { 14106, 10, -4 }, { 5751, 10, -4 }, { 15803, 10, -4 }, { -29132, 10, -4 }, { -41156, 10, -4 }, { -24973, 10, -4 }, { -39054, 10, -4 }, { -52914, 10, -4 }, { 49456, 10, -4 }, { 75796, 10, -4 }, { 663, 10, -2 }, { 51111, 10, -4 }, { -58544, 10, -4 }, { -64406, 10, -4 }, { 78682, 10, -4 }, { 78681, 10, -4 }, { 632, 10, -2 }, { 108599, 10, -4 }, { 97157, 10, -4 }, { 98047, 10, -4 }, { -73777, 10, -4 }, { -88007, 10, -4 }, { -97109, 10, -4 }, { -111291, 10, -4 }, { -115905, 10, -4 } }, y { { -1137, 10, -3 }, { -433, 10, -4 }, { 30582, 10, -4 }, { 1221, 10, -3 }, { 939, 10, -4 }, { -15196, 10, -4 }, { -11052, 10, -4 }, { 2714, 10, -4 }, { -1614, 10, -3 }, { -18279, 10, -4 }, { -2546, 10, -3 }, { -20704, 10, -4 }, { -8414, 10, -4 }, { -23209, 10, -4 }, { -148, 10, -3 }, { -16004, 10, -4 }, { -8781, 10, -4 }, { -23111, 10, -4 }, { -37728, 10, -4 }, { 4959, 10, -4 }, { -4242, 10, -4 }, { -15717, 10, -4 }, { 16567, 10, -4 }, { -179, 10, -3 }, { -4664, 10, -4 }, { 19078, 10, -4 }, { 9892, 10, -4 }, { 11402, 10, -4 }, { 14655, 10, -4 }, { 41942, 10, -4 }, { 742, 10, -3 }, { 22935, 10, -4 }, { 9398, 10, -4 }, { 25959, 10, -4 }, { 12421, 10, -4 }, { 20702, 10, -4 }, { -30095, 10, -4 }, { -13447, 10, -4 }, { -115, 10, -3 }, { -1607, 10, -3 }, { -31178, 10, -4 }, { -26688, 10, -4 }, { 6537, 10, -4 }, { 3082, 10, -4 }, { -21964, 10, -4 }, { -42798, 10, -4 }, { -429, 10, -2 }, { -39031, 10, -4 }, { -19504, 10, -4 }, { 2387, 10, -3 }, { -8745, 10, -4 }, { -27244, 10, -4 }, { -33451, 10, -4 }, { 1973, 10, -3 }, { 9787, 10, -4 }, { 50278, 10, -4 }, { 39899, 10, -4 }, { 44763, 10, -4 }, { 1009, 10, -3 }, { 1208, 10, -3 }, { -3473, 10, -4 }, { 27074, 10, -4 }, { 2918, 10, -4 }, { 32402, 10, -4 }, { 8323, 10, -4 }, { 23053, 10, -4 } }, z { { -21962, 10, -4 }, { 3, 10, -1 }, { -7893, 10, -4 }, { 6855, 10, -4 }, { 12984, 10, -4 }, { -9033, 10, -4 }, { -3216, 10, -4 }, { -4805, 10, -4 }, { -1869, 10, -4 }, { 6993, 10, -4 }, { 17256, 10, -4 }, { 3014, 10, -4 }, { -18437, 10, -4 }, { 129, 10, -3 }, { -11342, 10, -4 }, { -11825, 10, -4 }, { -188, 10, -4 }, { -1574, 10, -4 }, { -5079, 10, -4 }, { -1932, 10, -4 }, { 5515, 10, -4 }, { 9691, 10, -4 }, { -6289, 10, -4 }, { 8458, 10, -4 }, { 5428, 10, -4 }, { -3402, 10, -4 }, { 3979, 10, -4 }, { 9953, 10, -4 }, { 6195, 10, -4 }, { 704, 10, -4 }, { -2508, 10, -4 }, { -4725, 10, -4 }, { 13627, 10, -4 }, { -8216, 10, -4 }, { 10137, 10, -4 }, { -783, 10, -4 }, { 5892, 10, -4 }, { 11057, 10, -4 }, { -24375, 10, -4 }, { -25342, 10, -4 }, { -6053, 10, -4 }, { 10941, 10, -4 }, { -4864, 10, -4 }, { -19065, 10, -4 }, { 8527, 10, -4 }, { 2099, 10, -4 }, { -5143, 10, -4 }, { -15021, 10, -4 }, { -811, 10, -3 }, { -1209, 10, -3 }, { 14283, 10, -4 }, { 15035, 10, -4 }, { 20237, 10, -4 }, { 7292, 10, -4 }, { 20777, 10, -4 }, { -4237, 10, -4 }, { 1019, 10, -3 }, { 2533, 10, -4 }, { 1157, 10, -4 }, { -123, 10, -2 }, { -3394, 10, -4 }, { -10605, 10, -4 }, { 22144, 10, -4 }, { -16722, 10, -4 }, { 1592, 10, -3 }, { -3501, 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 "042F352100000001" }, { 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 { 1350603, 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 { 55858, 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 { "10 15 18261114050248111111", "10029044 110 17774165583978172001", "10429389 143 18337108961793905941", "10930396 42 17240482508078753261", "11578821 258 18411138018297552593", "11607047 74 9727047869139672026", "13530399 1 18263087764137140652", "13673619 4 12396306963434346007", "13947947 19 18060416937382552297", "14394314 77 18335138742959574652", "150020 25 13398621754618998029", "15183329 4 13326586167988590398", "15274700 208 17632281411135087448", "15347590 135 16081083762248245441", "15461852 350 17418087750678741791", "1577012 14 18341890797058898047", "15840311 113 18335706000775567895", "15890870 6 18343021073906258161", "1818759 1 10665228146601175561", "19302320 297 18259987080694556340", "19315958 150 18410578349313627159", "21585482 111 18339644550854645932", "22002106 203 10231214598356557724", "22149856 69 17603590729366073798", "23576562 1 15984521426298983617", "24771293 8 18408884045271802255", "25242607 90 12685099215496402497", "306946 40 16558457665835309642", "3711267 37 18271537445912342969", "3918712 181 18343303665137070729", "406291 66 8646771084435322369", "4258327 124 18202567281009915243", "4403749 210 18410017667757300131", "54039377 194 8430314637143375257", "5719381 82 10737287948304930553", "9980921 7 18408318888069051061" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68163, 10, -2 }, { 3816, 10, -2 }, { 376, 10, -2 }, { 13, 10, -1 }, { 3916, 10, -2 }, { 71, 10, -2 }, { 19, 10, -2 }, { 4045, 10, -2 }, { -809, 10, -2 }, { -109, 10, -2 }, { 37, 10, -2 }, { 78, 10, -2 }, { -32, 10, -2 }, { -211, 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 { 1459494, 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 { 3756, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 136, 124, 139, 168, 185, 34, 161, 188, 122, 98, 184, 131, 182, 178, 142, 108, 187, 64, 91, 54, 113, 140, 116, 165, 117, 147, 154, 58, 87, 92, 128, 84, 102, 172, 130, 83, 9, 169, 65, 193, 174, 59, 158, 162, 94, 127, 93, 66, 37, 85, 57, 118, 47, 67, 132, 38, 145, 48, 194, 105, 82, 60, 62, 73, 95, 103, 190, 152, 107, 153, 78, 49, 115, 100, 138, 126, 21, 123, 160, 46, 134, 56, 12, 180, 25, 149, 63, 23, 143, 89, 170, 141, 135, 86, 69, 144, 36, 120, 156, 112, 104, 24, 81, 129, 11, 40, 27, 75, 22, 189, 90, 74, 164, 146, 88, 44, 39, 42, 101, 32, 99, 177, 18, 55, 121, 166, 14, 26, 110, 70, 77, 163, 119, 76, 191, 5, 30, 41, 50, 68, 71, 137, 20, 35, 31, 3, 33, 179, 2, 173, 155, 183, 17, 15, 192, 125, 109, 175, 176, 96, 13, 150, 114, 167, 171, 29, 97, 8, 28, 16, 186, 61, 133, 181, 53, 10, 51, 43, 72, 106, 80, 4, 159, 19, 157, 148, 45, 6, 151, 52, 111, 7, 79 } } } } }, 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 { "44", "1 -0.57", "10 -0.62", "11 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24 26 27 rings", "6 29 32 33 34 35 36 rings", "6 6 7 12 13 14 15 rings", "6 8 10 17 20 21 22 rings" } } }, count { heavy-atom 36, 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 6 } } }