PC-Compounds ::= { { id { id cid 60160136 }, 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 }, element { s, f, o, o, o, o, o, o, 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, 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, 1, 1, 2, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 31, 31, 32, 33, 33, 33 }, aid2 { 3, 4, 9, 16, 30, 20, 29, 20, 31, 32, 32, 14, 18, 15, 17, 19, 13, 23, 26, 13, 21, 15, 20, 34, 35, 36, 17, 37, 38, 39, 40, 21, 41, 42, 22, 43, 44, 23, 24, 25, 45, 27, 46, 28, 47, 31, 48, 49, 30, 50, 30, 51, 52, 53, 54, 55, 56, 33, 57, 58, 59 }, order { double, double, single, single, single, single, single, double, single, single, double, 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, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 9, top 15, bottom 20, 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 }, conformers { { x { { -987, 10, -4 }, { 56029, 10, -4 }, { -628, 10, -4 }, { -10856, 10, -4 }, { 1957, 10, -4 }, { -15061, 10, -4 }, { -50535, 10, -4 }, { -59971, 10, -4 }, { -1765, 10, -4 }, { 28332, 10, -4 }, { -36892, 10, -4 }, { -16582, 10, -4 }, { -29154, 10, -4 }, { 6061, 10, -4 }, { 18769, 10, -4 }, { 14968, 10, -4 }, { 26908, 10, -4 }, { -3845, 10, -4 }, { 42045, 10, -4 }, { -3734, 10, -4 }, { -1663, 10, -3 }, { 45782, 10, -4 }, { -29513, 10, -4 }, { 40098, 10, -4 }, { 54928, 10, -4 }, { -51183, 10, -4 }, { 43562, 10, -4 }, { 58393, 10, -4 }, { -6366, 10, -4 }, { 5271, 10, -3 }, { -55343, 10, -4 }, { -53585, 10, -4 }, { -47912, 10, -4 }, { 8579, 10, -4 }, { 16615, 10, -4 }, { 23325, 10, -4 }, { 15305, 10, -4 }, { 15303, 10, -4 }, { 35684, 10, -4 }, { 26822, 10, -4 }, { 4697, 10, -4 }, { -4415, 10, -4 }, { 43471, 10, -4 }, { 49296, 10, -4 }, { -33837, 10, -4 }, { 33094, 10, -4 }, { 59433, 10, -4 }, { -54669, 10, -4 }, { -55512, 10, -4 }, { 39171, 10, -4 }, { 65515, 10, -4 }, { -364, 10, -4 }, { -14744, 10, -4 }, { -9971, 10, -4 }, { -51218, 10, -4 }, { -6628, 10, -3 }, { -51395, 10, -4 }, { -51355, 10, -4 }, { -3701, 10, -3 } }, y { { 31628, 10, -4 }, { -39256, 10, -4 }, { 32881, 10, -4 }, { 39099, 10, -4 }, { -11389, 10, -4 }, { 3397, 10, -4 }, { -8465, 10, -4 }, { -26321, 10, -4 }, { 15175, 10, -4 }, { 15907, 10, -4 }, { -2615, 10, -4 }, { -7963, 10, -4 }, { -12202, 10, -4 }, { 4656, 10, -4 }, { 9209, 10, -4 }, { 36064, 10, -4 }, { 3057, 10, -3 }, { 12015, 10, -4 }, { 12314, 10, -4 }, { -939, 10, -4 }, { 4396, 10, -4 }, { -1465, 10, -4 }, { 8002, 10, -4 }, { -6583, 10, -4 }, { -9115, 10, -4 }, { -4267, 10, -4 }, { -19348, 10, -4 }, { -21879, 10, -4 }, { -17717, 10, -4 }, { -26996, 10, -4 }, { -13557, 10, -4 }, { -15886, 10, -4 }, { -9348, 10, -4 }, { -3447, 10, -4 }, { 15259, 10, -4 }, { 13, 10, -3 }, { 47021, 10, -4 }, { 33215, 10, -4 }, { 35203, 10, -4 }, { 34151, 10, -4 }, { 6483, 10, -4 }, { 21217, 10, -4 }, { 13293, 10, -4 }, { 1905, 10, -3 }, { 16762, 10, -4 }, { -834, 10, -4 }, { -5233, 10, -4 }, { -8073, 10, -4 }, { 5688, 10, -4 }, { -23323, 10, -4 }, { -27837, 10, -4 }, { -25209, 10, -4 }, { -22737, 10, -4 }, { -10404, 10, -4 }, { -23588, 10, -4 }, { -14221, 10, -4 }, { 991, 10, -4 }, { -147, 10, -2 }, { -9721, 10, -4 } }, z { { 2028, 10, -4 }, { -1137, 10, -3 }, { 16469, 10, -4 }, { -5563, 10, -4 }, { 21016, 10, -4 }, { 1597, 10, -3 }, { 4125, 10, -4 }, { 15341, 10, -4 }, { -2515, 10, -4 }, { 267, 10, -3 }, { -20376, 10, -4 }, { -25032, 10, -4 }, { -2572, 10, -3 }, { 4521, 10, -4 }, { 11654, 10, -4 }, { -448, 10, -3 }, { 32, 10, -2 }, { -16907, 10, -4 }, { 6516, 10, -4 }, { 14357, 10, -4 }, { -19185, 10, -4 }, { 1735, 10, -4 }, { -1613, 10, -3 }, { -9931, 10, -4 }, { 8974, 10, -4 }, { -19605, 10, -4 }, { -14358, 10, -4 }, { 4547, 10, -4 }, { 30789, 10, -4 }, { -7119, 10, -4 }, { -8252, 10, -4 }, { 15197, 10, -4 }, { 27432, 10, -4 }, { -2437, 10, -4 }, { 20553, 10, -4 }, { 15853, 10, -4 }, { -4148, 10, -4 }, { -15043, 10, -4 }, { -1505, 10, -4 }, { 13577, 10, -4 }, { -2098, 10, -3 }, { -22836, 10, -4 }, { 17364, 10, -4 }, { 1751, 10, -4 }, { -11505, 10, -4 }, { -15924, 10, -4 }, { 1807, 10, -3 }, { -29264, 10, -4 }, { -18089, 10, -4 }, { -23461, 10, -4 }, { 10179, 10, -4 }, { 3602, 10, -3 }, { 25864, 10, -4 }, { 38088, 10, -4 }, { -9883, 10, -4 }, { -7945, 10, -4 }, { 28084, 10, -4 }, { 36327, 10, -4 }, { 27099, 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 "0395F88800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 640869, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40617, 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 { "11513181 2 17028547440735139819", "12422481 6 17203059477910615373", "13165053 103 17686341971986989722", "13383661 66 17822592567461859323", "13692114 37 17270060302325855153", "13782708 43 17822291305391233627", "14251764 30 18408320016769983583", "14289278 72 14691472542052239414", "14466204 15 14764349362178329447", "15361156 5 18122918526013961860", "17492 54 14345794955028332247", "1813 80 18130791165595007532", "20609170 17 17824568428496321963", "23536364 44 18113897118005079387", "25223398 141 16009849753937783320", "2838139 119 12396575192030250366", "4058900 60 16481035738611402712", "513202 73 18343022147357944709", "563151 40 17387691605563004581", "6201320 77 17970374549791779691", "70251023 43 18342448232384899216", "7918774 8 18334297573730333591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61558, 10, -2 }, { 1366, 10, -2 }, { 41, 10, -1 }, { 275, 10, -2 }, { 153, 10, -2 }, { 248, 10, -2 }, { -24, 10, -2 }, { -1523, 10, -2 }, { 96, 10, -2 }, { -35, 10, -1 }, { -38, 10, -2 }, { 361, 10, -2 }, { -143, 10, -2 }, { 274, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1268905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3547, 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 { 1, 149, 75, 43, 102, 133, 37, 96, 51, 48, 154, 155, 104, 70, 93, 17, 87, 113, 135, 110, 124, 125, 112, 27, 41, 88, 90, 111, 26, 114, 81, 119, 68, 72, 150, 128, 121, 142, 115, 140, 35, 13, 158, 4, 152, 147, 67, 34, 44, 69, 100, 132, 36, 151, 47, 19, 108, 63, 159, 103, 52, 29, 106, 98, 148, 145, 22, 123, 31, 10, 86, 127, 120, 129, 55, 73, 99, 143, 25, 131, 42, 156, 157, 58, 77, 60, 153, 2, 62, 54, 97, 80, 122, 5, 65, 24, 21, 12, 95, 130, 79, 91, 144, 30, 162, 82, 134, 126, 56, 40, 94, 117, 32, 101, 18, 59, 141, 53, 66, 14, 92, 138, 118, 146, 23, 137, 39, 76, 85, 33, 116, 107, 105, 84, 15, 20, 160, 71, 28, 49, 7, 109, 6, 57, 89, 74, 161, 46, 11, 83, 61, 38, 139, 45, 50, 64, 8, 3, 78, 16, 136, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.33", "10 -0.81", "11 0.31", "12 -0.23", "13 -0.42", "14 0.42", "15 0.27", "16 0.11", "17 0.27", "18 0.54", "19 0.41", "2 -0.19", "20 0.66", "21 0.05", "22 -0.14", "23 -0.3", "24 -0.15", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.65", "30 0.19", "31 0.28", "32 0.66", "33 0.06", "4 -0.65", "45 0.15", "46 0.15", "47 0.15", "5 -0.43", "50 0.15", "51 0.15", "6 -0.57", "7 -0.43", "8 -0.57", "9 -0.85" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 10 cation", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 acceptor", "5 11 12 13 21 23 rings", "6 22 24 25 27 28 30 rings", "7 1 9 10 14 15 16 17 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 } } }