PC-Compounds ::= { { id { id cid 51529129 }, 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 }, element { s, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 4, 8, 10, 10, 12, 34, 5, 9, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 27, 28, 11, 29, 30, 31, 32, 33, 13, 35, 36, 14, 37, 38, 15, 16, 17, 39, 18, 40, 19, 41, 19, 42, 43 }, order { 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 9, bottom 5, below 20, parity counterclockwise, 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 }, conformers { { x { { -8109, 10, -4 }, { -25374, 10, -4 }, { -3099, 10, -4 }, { -34145, 10, -4 }, { -48167, 10, -4 }, { -53911, 10, -4 }, { -44209, 10, -4 }, { -30449, 10, -4 }, { -34492, 10, -4 }, { -12457, 10, -4 }, { -20585, 10, -4 }, { 11103, 10, -4 }, { 18939, 10, -4 }, { 33777, 10, -4 }, { 39244, 10, -4 }, { 42025, 10, -4 }, { 5296, 10, -3 }, { 55741, 10, -4 }, { 61209, 10, -4 }, { -30455, 10, -4 }, { -47577, 10, -4 }, { -55024, 10, -4 }, { -63474, 10, -4 }, { -55973, 10, -4 }, { -48175, 10, -4 }, { -43308, 10, -4 }, { -23683, 10, -4 }, { -3085, 10, -3 }, { -38932, 10, -4 }, { -40783, 10, -4 }, { -14384, 10, -4 }, { -1546, 10, -3 }, { -21287, 10, -4 }, { -6083, 10, -4 }, { 12979, 10, -4 }, { 14492, 10, -4 }, { 15214, 10, -4 }, { 17159, 10, -4 }, { 32914, 10, -4 }, { 3788, 10, -3 }, { 57216, 10, -4 }, { 62164, 10, -4 }, { 71888, 10, -4 } }, y { { 7694, 10, -4 }, { -2451, 10, -4 }, { -8937, 10, -4 }, { 9321, 10, -4 }, { 5522, 10, -4 }, { -662, 10, -3 }, { -18384, 10, -4 }, { -14539, 10, -4 }, { 16442, 10, -4 }, { -1706, 10, -4 }, { 20522, 10, -4 }, { -9466, 10, -4 }, { 1424, 10, -4 }, { 786, 10, -4 }, { 7841, 10, -4 }, { -6858, 10, -4 }, { 7252, 10, -4 }, { -7449, 10, -4 }, { -393, 10, -4 }, { 1678, 10, -3 }, { 3141, 10, -4 }, { 14022, 10, -4 }, { -9453, 10, -4 }, { -4122, 10, -4 }, { -26852, 10, -4 }, { -21656, 10, -4 }, { -22991, 10, -4 }, { -12667, 10, -4 }, { 10091, 10, -4 }, { 25396, 10, -4 }, { 11909, 10, -4 }, { 26433, 10, -4 }, { 26744, 10, -4 }, { -13779, 10, -4 }, { -9236, 10, -4 }, { -19314, 10, -4 }, { 11372, 10, -4 }, { 652, 10, -4 }, { 13815, 10, -4 }, { -12413, 10, -4 }, { 12741, 10, -4 }, { -13405, 10, -4 }, { -854, 10, -4 } }, z { { 19158, 10, -4 }, { 187, 10, -3 }, { -95, 10, -3 }, { 2342, 10, -4 }, { 7302, 10, -4 }, { 18, 10, -4 }, { 728, 10, -4 }, { -4567, 10, -4 }, { -112, 10, -2 }, { 6019, 10, -4 }, { -15623, 10, -4 }, { 1881, 10, -4 }, { -5406, 10, -4 }, { -2731, 10, -4 }, { 7989, 10, -4 }, { -10981, 10, -4 }, { 10458, 10, -4 }, { -8513, 10, -4 }, { 2207, 10, -4 }, { 9436, 10, -4 }, { 18006, 10, -4 }, { 6354, 10, -4 }, { 4558, 10, -4 }, { -10453, 10, -4 }, { -498, 10, -3 }, { 11163, 10, -4 }, { -2911, 10, -4 }, { -15358, 10, -4 }, { -18945, 10, -4 }, { -10461, 10, -4 }, { -18257, 10, -4 }, { -7974, 10, -4 }, { -24613, 10, -4 }, { -9349, 10, -4 }, { 12665, 10, -4 }, { -1567, 10, -4 }, { -2657, 10, -4 }, { -16217, 10, -4 }, { 14496, 10, -4 }, { -19351, 10, -4 }, { 18807, 10, -4 }, { -14933, 10, -4 }, { 413, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031245A900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 465533, 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 { 25372, 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 { "10366900 7 17313107462278608144", "10937287 8 17397253937467121053", "11089746 13 17240485827819148892", "11287383 113 17917713526114723946", "12107183 9 16665403656500982072", "12166972 35 18412831304658086096", "12403259 415 18342171172550120744", "12916748 109 18113620088419746610", "13533116 47 18200597999834779722", "1420 363 17632865234802925166", "14251764 18 17240479205206210994", "17349148 13 16877949338453354886", "17834072 33 14418138447816944546", "17844677 252 17917720105851679904", "18927931 339 17894919537911846171", "192875 21 17022907869106706381", "19489759 90 18187082857964590034", "200 152 16773798078243087192", "20645477 56 18409730638564124135", "20645477 70 17703799081224608598", "21033648 29 18201142300586261760", "21033650 10 17678758738735622092", "23402539 116 17530963596731232231", "23557571 272 18410018706257664189", "23559900 14 17846498145510155914", "26918003 58 17775569740659296474", "3268164 11 18186794781834090325", "351380 180 17967813859887061356", "3545911 37 18060422426239668494", "4214541 1 18343022194064495267", "4325135 7 17846214500989300951", "5104073 3 18262803939195244307", "5283173 99 18131072588863435480", "542803 24 17167584886476306518", "59755656 215 18271534121813299574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3849, 10, -1 }, { 1462, 10, -2 }, { 16, 10, -1 }, { 133, 10, -2 }, { 1191, 10, -2 }, { 9, 10, -2 }, { 7, 10, -2 }, { -146, 10, -2 }, { -19, 10, -2 }, { -182, 10, -2 }, { -4, 10, -1 }, { -3, 10, -2 }, { 59, 10, -2 }, { 118, 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 { 772241, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 90, 119, 122, 113, 63, 10, 15, 121, 180, 197, 106, 148, 175, 203, 178, 75, 93, 199, 169, 216, 57, 200, 82, 110, 167, 76, 146, 220, 34, 187, 85, 96, 165, 88, 97, 211, 68, 31, 138, 134, 114, 46, 171, 135, 55, 210, 154, 191, 219, 144, 159, 32, 102, 35, 64, 205, 73, 77, 176, 21, 37, 30, 183, 19, 172, 147, 185, 74, 42, 150, 145, 44, 49, 51, 140, 213, 149, 22, 47, 120, 162, 59, 94, 98, 131, 195, 139, 151, 123, 215, 45, 33, 50, 79, 115, 116, 182, 179, 14, 28, 107, 141, 132, 101, 17, 190, 29, 206, 92, 129, 208, 95, 155, 218, 161, 130, 100, 39, 103, 189, 66, 70, 137, 16, 24, 111, 201, 109, 153, 58, 81, 192, 125, 160, 65, 40, 214, 142, 62, 158, 91, 202, 13, 204, 188, 164, 43, 193, 104, 36, 5, 194, 174, 186, 173, 67, 4, 198, 117, 11, 86, 126, 207, 52, 71, 177, 78, 26, 196, 143, 8, 12, 127, 184, 56, 152, 181, 209, 217, 80, 105, 83, 112, 6, 128, 212, 136, 20, 61, 87, 53, 69, 18, 89, 124, 133, 118, 156, 157, 48, 163, 54, 99, 3, 108, 1, 168, 7, 41, 72, 84, 9, 60, 166, 27, 23, 38, 25, 170 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.38", "10 0.5", "12 0.3", "13 0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.66", "3 -0.73", "34 0.37", "39 0.15", "4 0.3", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "8 0.3" } }, { 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 { 72, 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 { "5", "1 1 acceptor", "1 11 hydrophobe", "1 3 donor", "6 14 15 16 17 18 19 rings", "6 2 4 5 6 7 8 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }