PC-Compound ::= { id { id cid 7899647 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 8, 16, 15, 24, 17, 28, 18, 29, 9, 24, 9, 11, 12, 13, 14, 10, 21, 22, 13, 30, 14, 31, 32, 33, 19, 20, 24, 34, 35, 20, 23, 19, 23, 36, 37, 25, 38, 26, 39, 40, 27, 41, 27, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 905, 10, -4 }, { 30073, 10, -4 }, { 76494, 10, -4 }, { 59027, 10, -4 }, { -61906, 10, -4 }, { 25597, 10, -4 }, { -4013, 10, -3 }, { -1255, 10, -3 }, { -54904, 10, -4 }, { -61075, 10, -4 }, { -32229, 10, -4 }, { -34242, 10, -4 }, { -18437, 10, -4 }, { -20452, 10, -4 }, { 42699, 10, -4 }, { 9037, 10, -4 }, { 6603, 10, -3 }, { 57189, 10, -4 }, { 44582, 10, -4 }, { 53422, 10, -4 }, { -53142, 10, -4 }, { -74928, 10, -4 }, { 67914, 10, -4 }, { 22337, 10, -4 }, { -59061, 10, -4 }, { -80846, 10, -4 }, { -72911, 10, -4 }, { 73866, 10, -4 }, { 47637, 10, -4 }, { -36733, 10, -4 }, { -40311, 10, -4 }, { -12679, 10, -4 }, { -15919, 10, -4 }, { 464, 10, -3 }, { 10684, 10, -4 }, { 35863, 10, -4 }, { 51327, 10, -4 }, { -42332, 10, -4 }, { -81334, 10, -4 }, { 7774, 10, -3 }, { -52887, 10, -4 }, { -91631, 10, -4 }, { -7752, 10, -3 }, { 66714, 10, -4 }, { 70757, 10, -4 }, { 83289, 10, -4 }, { 43879, 10, -4 }, { 39836, 10, -4 }, { 50914, 10, -4 } }, y { { 16963, 10, -4 }, { 3061, 10, -4 }, { 11948, 10, -4 }, { -31902, 10, -4 }, { 20477, 10, -4 }, { 847, 10, -3 }, { 12024, 10, -4 }, { 15341, 10, -4 }, { 10244, 10, -4 }, { -2839, 10, -4 }, { 13733, 10, -4 }, { 11975, 10, -4 }, { 15393, 10, -4 }, { 13634, 10, -4 }, { -1306, 10, -4 }, { 12245, 10, -4 }, { 3249, 10, -4 }, { -18947, 10, -4 }, { -14584, 10, -4 }, { 761, 10, -3 }, { -14312, 10, -4 }, { -3919, 10, -4 }, { -10029, 10, -4 }, { 785, 10, -3 }, { -26863, 10, -4 }, { -1647, 10, -3 }, { -27942, 10, -4 }, { 25376, 10, -4 }, { -40481, 10, -4 }, { 13848, 10, -4 }, { 10651, 10, -4 }, { 1697, 10, -3 }, { 13583, 10, -4 }, { 3449, 10, -4 }, { 20394, 10, -4 }, { -21029, 10, -4 }, { 17793, 10, -4 }, { -13929, 10, -4 }, { 486, 10, -3 }, { -13428, 10, -4 }, { -35798, 10, -4 }, { -17314, 10, -4 }, { -37714, 10, -4 }, { 30273, 10, -4 }, { 2588, 10, -3 }, { 30895, 10, -4 }, { -41604, 10, -4 }, { -37213, 10, -4 }, { -50392, 10, -4 } }, z { { -5614, 10, -4 }, { 10101, 10, -4 }, { 1475, 10, -4 }, { -563, 10, -3 }, { -61, 10, -3 }, { -12221, 10, -4 }, { -181, 10, -3 }, { -4367, 10, -4 }, { -442, 10, -4 }, { 1035, 10, -4 }, { 9557, 10, -4 }, { -14455, 10, -4 }, { 8279, 10, -4 }, { -15734, 10, -4 }, { 6022, 10, -4 }, { 5119, 10, -4 }, { 1707, 10, -4 }, { -1891, 10, -4 }, { 2187, 10, -4 }, { 5783, 10, -4 }, { 1221, 10, -4 }, { 227, 10, -3 }, { -2129, 10, -4 }, { -442, 10, -4 }, { 264, 10, -3 }, { 3691, 10, -4 }, { 3875, 10, -4 }, { 5525, 10, -4 }, { -5142, 10, -4 }, { 19448, 10, -4 }, { -23374, 10, -4 }, { 1735, 10, -3 }, { -25609, 10, -4 }, { 9982, 10, -4 }, { 1224, 10, -3 }, { 2598, 10, -4 }, { 889, 10, -3 }, { 292, 10, -4 }, { 2157, 10, -4 }, { -5305, 10, -4 }, { 2784, 10, -4 }, { 4653, 10, -4 }, { 4981, 10, -4 }, { -117, 10, -3 }, { 16015, 10, -4 }, { 4719, 10, -4 }, { 5084, 10, -4 }, { -12101, 10, -4 }, { -8447, 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 "007889FF00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1163604, 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 { 40607, 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 17346599690267441965", "10391435 84 18261385710982081195", "10939801 23 18272088352961790054", "11103572 155 18340487751544460127", "117089 54 17826803830963576027", "11991303 11 13551484678163656881", "12013929 94 18340491178532437570", "12596602 18 18342175540268110512", "13533116 47 18130219360109799536", "13540713 5 15624512805067492217", "1361 4 18410573968040803458", "13668630 136 18335421240159106748", "13782708 43 18333165064116729305", "13914758 101 9655581815981833740", "14142895 15 18261395619888897028", "14178184 131 18130784625014599591", "14211702 104 18412271622916236167", "14461889 52 18409161147997919472", "14556957 393 14346075274701376767", "14739800 52 11095898034007332999", "15183329 4 16370444458007235641", "15352257 5 18411982446825760835", "15357212 105 15050304939172143792", "15392192 104 15841272648690038717", "15419008 91 18189313767295803029", "15728490 51 18410291458356236900", "18335252 98 18411419531563900266", "18608769 82 18410570716755633770", "18643901 69 18113336415137198887", "19438510 23 11600008747833580237", "20105231 36 17489595584428141724", "20281389 69 9511455632515133441", "20511986 3 12757443777927446912", "21130935 74 18340770351359146570", "21197605 99 18412827980475017070", "21623969 137 18060702770985989430", "22149856 69 18271811198764254032", "23424782 7 18335700576659062904", "23522609 53 17897193276176731437", "23569943 247 17903075526304711994", "24771750 20 17972042702516361308", "335507 130 18337107968743591020", "3383291 50 17967536822150022019", "34797466 226 17531538594516688964", "3663271 9 18202568341207656008", "4066623 53 14201395002189222966", "4149490 64 18411412887988485186", "437795 51 18059006298260499328", "44880568 143 17603863364810194516", "474113 269 18128806625698658855", "54076057 127 17988925566521567558", "9831232 110 18335985268481778726", "999808 66 18413108373071807703" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56159, 10, -2 }, { 2733, 10, -2 }, { 348, 10, -2 }, { 99, 10, -2 }, { 15, 10, -2 }, { 354, 10, -2 }, { 21, 10, -2 }, { 1197, 10, -2 }, { -304, 10, -2 }, { 182, 10, -2 }, { 31, 10, -2 }, { -2, 10, -1 }, { -31, 10, -2 }, { 209, 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 { 1211998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3058, 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 { 2, 119, 282, 265, 63, 40, 82, 29, 49, 137, 41, 104, 266, 251, 93, 200, 21, 234, 4, 271, 240, 208, 36, 80, 88, 235, 69, 237, 142, 239, 162, 27, 259, 166, 84, 81, 51, 198, 225, 211, 5, 138, 92, 112, 148, 139, 34, 9, 128, 156, 35, 23, 79, 122, 127, 253, 165, 3, 217, 205, 124, 140, 196, 42, 279, 68, 47, 100, 20, 272, 78, 167, 102, 164, 70, 154, 16, 37, 126, 206, 244, 54, 209, 228, 267, 250, 61, 238, 161, 263, 177, 125, 284, 113, 285, 231, 214, 273, 130, 1, 199, 83, 105, 258, 197, 254, 187, 226, 32, 15, 193, 207, 65, 185, 91, 281, 232, 157, 56, 45, 77, 221, 247, 212, 10, 268, 163, 71, 241, 123, 73, 87, 14, 147, 229, 204, 182, 117, 118, 184, 173, 155, 186, 181, 223, 169, 243, 215, 48, 264, 269, 7, 190, 195, 213, 90, 255, 245, 143, 216, 218, 8, 222, 120, 171, 11, 50, 97, 6, 183, 242, 131, 261, 86, 12, 38, 96, 201, 39, 31, 203, 275, 175, 13, 22, 176, 219, 270, 174, 134, 144, 67, 280, 24, 59, 103, 145, 256, 115, 136, 233, 98, 106, 262, 189, 158, 62, 220, 274, 85, 210, 109, 52, 283, 114, 248, 57, 26, 151, 252, 180, 146, 30, 277, 278, 188, 121, 170, 18, 150, 191, 46, 249, 178, 66, 132, 60, 168, 202, 44, 276, 236, 74, 107, 153, 64, 224, 135, 94, 108, 43, 101, 141, 76, 33, 192, 116, 75, 260, 152, 55, 110, 58, 227, 25, 159, 53, 160, 89, 179, 99, 19, 72, 133, 194, 129, 172, 286, 95, 17, 28, 111, 246, 149, 287, 230, 257 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.36", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 0.34", "17 0.08", "18 0.08", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.66", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.57", "7 0.09", "8 0.08", "9 0.4" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 10 21 22 25 26 27 rings", "6 15 17 18 19 20 23 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }