PC-Compounds ::= { { id { id cid 16326480 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 21, 22, 14, 18, 23, 6, 9, 10, 7, 14, 27, 7, 8, 24, 25, 26, 11, 12, 28, 29, 30, 31, 32, 33, 16, 34, 17, 35, 14, 15, 36, 37, 19, 38, 39, 18, 40, 18, 41, 20, 21, 22, 42, 43, 44, 45, 46, 47 }, order { 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 24, 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 }, conformers { { x { { 37281, 10, -4 }, { 16945, 10, -4 }, { -7794, 10, -4 }, { -32332, 10, -4 }, { -457, 10, -4 }, { -23189, 10, -4 }, { -11244, 10, -4 }, { -1907, 10, -3 }, { -44373, 10, -4 }, { -35754, 10, -4 }, { -11801, 10, -4 }, { -22549, 10, -4 }, { 22034, 10, -4 }, { 12862, 10, -4 }, { 35799, 10, -4 }, { -8014, 10, -4 }, { -18761, 10, -4 }, { -11494, 10, -4 }, { 34994, 10, -4 }, { 29093, 10, -4 }, { 39843, 10, -4 }, { 29661, 10, -4 }, { -11678, 10, -4 }, { -28362, 10, -4 }, { -14009, 10, -4 }, { -7257, 10, -4 }, { -2893, 10, -4 }, { -49525, 10, -4 }, { -5145, 10, -3 }, { -42324, 10, -4 }, { -2733, 10, -3 }, { -43548, 10, -4 }, { -39533, 10, -4 }, { -8998, 10, -4 }, { -2821, 10, -3 }, { 23167, 10, -4 }, { 17343, 10, -4 }, { 42055, 10, -4 }, { 40785, 10, -4 }, { -2363, 10, -4 }, { -21791, 10, -4 }, { 24656, 10, -4 }, { 44766, 10, -4 }, { 25968, 10, -4 }, { -22576, 10, -4 }, { -7049, 10, -4 }, { -7908, 10, -4 } }, y { { -8531, 10, -4 }, { 29095, 10, -4 }, { -40018, 10, -4 }, { 17817, 10, -4 }, { 19471, 10, -4 }, { 14492, 10, -4 }, { 2416, 10, -3 }, { -112, 10, -4 }, { 9588, 10, -4 }, { 32011, 10, -4 }, { -482, 10, -3 }, { -8816, 10, -4 }, { 16216, 10, -4 }, { 2238, 10, -3 }, { 12712, 10, -4 }, { -1823, 10, -3 }, { -22226, 10, -4 }, { -26933, 10, -4 }, { 2718, 10, -4 }, { -10184, 10, -4 }, { 4922, 10, -4 }, { -17351, 10, -4 }, { -48359, 10, -4 }, { 16043, 10, -4 }, { 3403, 10, -3 }, { 25535, 10, -4 }, { 1479, 10, -3 }, { 10613, 10, -4 }, { 12477, 10, -4 }, { -1017, 10, -4 }, { 3839, 10, -3 }, { 34239, 10, -4 }, { 35169, 10, -4 }, { 1814, 10, -4 }, { -5294, 10, -4 }, { 23533, 10, -4 }, { 7307, 10, -4 }, { 8594, 10, -4 }, { 21842, 10, -4 }, { -21842, 10, -4 }, { -28433, 10, -4 }, { -14109, 10, -4 }, { 1377, 10, -3 }, { -27346, 10, -4 }, { -49131, 10, -4 }, { -45126, 10, -4 }, { -58417, 10, -4 } }, z { { 21662, 10, -4 }, { 1725, 10, -4 }, { 548, 10, -4 }, { 9091, 10, -4 }, { -10281, 10, -4 }, { -1901, 10, -4 }, { -1896, 10, -4 }, { -1248, 10, -4 }, { 8318, 10, -4 }, { 8706, 10, -4 }, { 9687, 10, -4 }, { -11579, 10, -4 }, { -18128, 10, -4 }, { -7712, 10, -4 }, { -12466, 10, -4 }, { 10293, 10, -4 }, { -10974, 10, -4 }, { -38, 10, -4 }, { -1322, 10, -4 }, { -2631, 10, -4 }, { 11382, 10, -4 }, { 9119, 10, -4 }, { -10357, 10, -4 }, { -11496, 10, -4 }, { -577, 10, -3 }, { 8235, 10, -4 }, { -18964, 10, -4 }, { -1307, 10, -4 }, { 16184, 10, -4 }, { 10102, 10, -4 }, { 11565, 10, -4 }, { 16099, 10, -4 }, { -1089, 10, -4 }, { 17825, 10, -4 }, { -20161, 10, -4 }, { -26213, 10, -4 }, { -2247, 10, -3 }, { -20482, 10, -4 }, { -8971, 10, -4 }, { 18841, 10, -4 }, { -19336, 10, -4 }, { -11693, 10, -4 }, { 15177, 10, -4 }, { 10933, 10, -4 }, { -11151, 10, -4 }, { -19742, 10, -4 }, { -8234, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F91F5000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 579505, 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 { 30446, 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 { "12156800 1 14356579007975590130", "12173636 292 18342450426865312943", "12422481 6 17397533221877732824", "12553582 1 17978236289362531326", "12592029 89 18266476308317040745", "12633257 1 18197754666938577544", "12788726 201 18196379327957582607", "12839892 36 18338809927213164649", "14178342 30 18120935263765502272", "14363568 33 17548702881053339210", "14468879 13 15769478868390971176", "15403338 16 16518205467795585691", "15664445 248 16973077173476092155", "19026451 147 17402315470821171862", "19930381 70 18122350068847181399", "20028762 73 18272938241522884719", "20905425 154 17835241525447306310", "23557571 272 17988643064235504362", "23558518 356 17831031477981724724", "23728640 28 18411144657672420073", "238 59 16888913935073655270", "463206 1 17112407278342698878", "539174 4 17049663118753217624", "6287921 2 17836933295906501955", "6438718 38 18273208724987000118", "7064713 232 18269264665003730720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45548, 10, -2 }, { 728, 10, -2 }, { 495, 10, -2 }, { 159, 10, -2 }, { 23, 10, -1 }, { 472, 10, -2 }, { -14, 10, -2 }, { -336, 10, -2 }, { -256, 10, -2 }, { -325, 10, -2 }, { 123, 10, -2 }, { 103, 10, -2 }, { -1, 10, -2 }, { -225, 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 { 930143, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2671, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 125, 69, 183, 157, 108, 18, 247, 146, 144, 169, 140, 41, 246, 44, 201, 97, 134, 166, 240, 115, 61, 202, 194, 204, 167, 137, 72, 235, 225, 39, 123, 171, 95, 199, 188, 210, 129, 52, 184, 128, 49, 154, 62, 234, 106, 251, 209, 121, 75, 34, 149, 138, 48, 55, 47, 9, 233, 91, 203, 111, 28, 66, 63, 155, 165, 177, 142, 161, 253, 120, 248, 221, 74, 89, 249, 80, 168, 110, 16, 13, 173, 130, 196, 187, 179, 43, 256, 227, 31, 83, 99, 116, 192, 243, 88, 135, 15, 189, 150, 230, 228, 180, 170, 45, 242, 59, 229, 197, 147, 86, 175, 200, 77, 104, 96, 3, 156, 17, 57, 213, 151, 5, 67, 38, 186, 20, 113, 73, 159, 70, 101, 54, 90, 109, 252, 206, 56, 58, 4, 27, 178, 153, 211, 132, 222, 114, 237, 164, 198, 21, 223, 245, 254, 119, 255, 122, 36, 107, 46, 239, 19, 176, 79, 84, 250, 224, 112, 193, 33, 205, 40, 65, 208, 172, 181, 152, 258, 98, 26, 218, 87, 148, 51, 32, 185, 136, 127, 174, 50, 22, 53, 133, 236, 82, 81, 160, 10, 14, 60, 102, 232, 238, 42, 76, 117, 195, 257, 94, 6, 145, 212, 103, 118, 162, 191, 71, 182, 68, 11, 131, 93, 35, 214, 29, 190, 141, 143, 220, 126, 92, 231, 7, 158, 12, 2, 78, 30, 64, 105, 25, 24, 8, 244, 124, 226, 219, 216, 85, 215, 241, 23, 139, 100, 207, 217, 37, 163 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.27", "11 -0.15", "12 -0.15", "13 0.06", "14 0.57", "15 0.18", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.18", "2 -0.57", "20 -0.15", "21 -0.11", "22 -0.11", "23 0.28", "27 0.37", "3 -0.36", "34 0.15", "35 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.73", "6 0.41", "7 0.3", "8 -0.14", "9 0.27" } }, { 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 { 9, 10, 0 } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "5 1 19 20 21 22 rings", "6 8 11 12 16 17 18 rings" } } }, count { heavy-atom 23, 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 2 } } }