PC-Compounds ::= { { id { id cid 46324782 }, 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 }, element { s, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 12, 33, 17, 21, 9, 10, 17, 7, 21, 41, 13, 22, 8, 12, 34, 11, 35, 36, 13, 15, 14, 37, 38, 25, 39, 40, 28, 19, 23, 24, 16, 42, 18, 29, 22, 19, 30, 43, 21, 26, 27, 31, 26, 44, 27, 45, 46, 47, 48, 49, 50, 32, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 33, 61, 62 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 12, 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, 60, 61, 62 }, conformers { { x { { 6725, 10, -3 }, { -33932, 10, -4 }, { 32219, 10, -4 }, { -34678, 10, -4 }, { 33791, 10, -4 }, { -47332, 10, -4 }, { 4759, 10, -3 }, { 48835, 10, -4 }, { -3869, 10, -3 }, { -28157, 10, -4 }, { 63418, 10, -4 }, { 54392, 10, -4 }, { -44934, 10, -4 }, { -13767, 10, -4 }, { -36623, 10, -4 }, { -40715, 10, -4 }, { -36906, 10, -4 }, { -46905, 10, -4 }, { -48998, 10, -4 }, { 12971, 10, -4 }, { 26908, 10, -4 }, { -43695, 10, -4 }, { -93, 10, -2 }, { -4865, 10, -4 }, { 64373, 10, -4 }, { 4068, 10, -4 }, { 8503, 10, -4 }, { 51672, 10, -4 }, { -38329, 10, -4 }, { -51379, 10, -4 }, { -46258, 10, -4 }, { 60258, 10, -4 }, { 69213, 10, -4 }, { 52498, 10, -4 }, { 43903, 10, -4 }, { 43478, 10, -4 }, { -33939, 10, -4 }, { -28408, 10, -4 }, { 68333, 10, -4 }, { 68967, 10, -4 }, { 28751, 10, -4 }, { -32241, 10, -4 }, { -53838, 10, -4 }, { -16022, 10, -4 }, { -8113, 10, -4 }, { 59289, 10, -4 }, { 74853, 10, -4 }, { 59834, 10, -4 }, { 7349, 10, -4 }, { 15161, 10, -4 }, { 43904, 10, -4 }, { -47818, 10, -4 }, { -31995, 10, -4 }, { -33223, 10, -4 }, { -56142, 10, -4 }, { -58729, 10, -4 }, { -4285, 10, -3 }, { -51182, 10, -4 }, { -52717, 10, -4 }, { -36771, 10, -4 }, { 59884, 10, -4 }, { 76813, 10, -4 } }, y { { -15144, 10, -4 }, { -34187, 10, -4 }, { 13668, 10, -4 }, { -108, 10, -2 }, { 1431, 10, -4 }, { -13662, 10, -4 }, { 463, 10, -3 }, { 17676, 10, -4 }, { 765, 10, -4 }, { -9282, 10, -4 }, { 21911, 10, -4 }, { -6952, 10, -4 }, { -998, 10, -4 }, { -5235, 10, -4 }, { 13787, 10, -4 }, { 24874, 10, -4 }, { -23535, 10, -4 }, { 23096, 10, -4 }, { 10218, 10, -4 }, { 2293, 10, -4 }, { 6217, 10, -4 }, { -24174, 10, -4 }, { 6698, 10, -4 }, { -13402, 10, -4 }, { 34969, 10, -4 }, { 1046, 10, -3 }, { -9639, 10, -4 }, { -12241, 10, -4 }, { 38562, 10, -4 }, { 34783, 10, -4 }, { -37818, 10, -4 }, { -23163, 10, -4 }, { -25805, 10, -4 }, { 6351, 10, -4 }, { 16598, 10, -4 }, { 25693, 10, -4 }, { -2394, 10, -4 }, { -18851, 10, -4 }, { 23129, 10, -4 }, { 1426, 10, -3 }, { -3803, 10, -4 }, { 15664, 10, -4 }, { 8755, 10, -4 }, { 13096, 10, -4 }, { -22803, 10, -4 }, { 43068, 10, -4 }, { 37833, 10, -4 }, { 33992, 10, -4 }, { 19795, 10, -4 }, { -16446, 10, -4 }, { -8509, 10, -4 }, { 43807, 10, -4 }, { 44383, 10, -4 }, { 38247, 10, -4 }, { 31632, 10, -4 }, { 40741, 10, -4 }, { 41098, 10, -4 }, { -36995, 10, -4 }, { -43497, 10, -4 }, { -43101, 10, -4 }, { -28796, 10, -4 }, { -33486, 10, -4 } }, z { { -2084, 10, -4 }, { -7925, 10, -4 }, { -23807, 10, -4 }, { -7777, 10, -4 }, { -4173, 10, -4 }, { 17357, 10, -4 }, { -1302, 10, -4 }, { 6775, 10, -4 }, { -521, 10, -4 }, { -20726, 10, -4 }, { 8818, 10, -4 }, { 5713, 10, -4 }, { 11899, 10, -4 }, { -1933, 10, -3 }, { -5357, 10, -4 }, { 2076, 10, -4 }, { -2655, 10, -4 }, { 14393, 10, -4 }, { 19273, 10, -4 }, { -16741, 10, -4 }, { -15383, 10, -4 }, { 10786, 10, -4 }, { -25009, 10, -4 }, { -12358, 10, -4 }, { 16557, 10, -4 }, { -23716, 10, -4 }, { -11064, 10, -4 }, { 18138, 10, -4 }, { -3412, 10, -4 }, { 22537, 10, -4 }, { 16547, 10, -4 }, { 213, 10, -2 }, { 11171, 10, -4 }, { -10976, 10, -4 }, { 16524, 10, -4 }, { 1525, 10, -4 }, { -27, 10, -1 }, { -26101, 10, -4 }, { -905, 10, -4 }, { 14348, 10, -4 }, { 2912, 10, -4 }, { -1506, 10, -3 }, { 28911, 10, -4 }, { -30658, 10, -4 }, { -7994, 10, -4 }, { 11228, 10, -4 }, { 17884, 10, -4 }, { 26471, 10, -4 }, { -28214, 10, -4 }, { -5839, 10, -4 }, { 2469, 10, -3 }, { -4932, 10, -4 }, { 336, 10, -3 }, { -131, 10, -2 }, { 31888, 10, -4 }, { 1703, 10, -3 }, { 25229, 10, -4 }, { 26278, 10, -4 }, { 9795, 10, -4 }, { 17831, 10, -4 }, { 30533, 10, -4 }, { 10921, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C2DC2E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 807397, 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 { 45701, 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 { "10169797 241 17168413867490176098", "10319926 262 18342189825155341870", "10369192 42 15122401007078787317", "10928967 22 16515399668751068034", "10930396 42 18200029685608987947", "11399510 152 18270397316894464834", "11607047 74 17403456270729187125", "11693224 71 17832702371470707549", "12422481 6 18337669694647176942", "12655364 131 17975395946323456527", "13103583 49 18187089424948538663", "13690498 29 8502361214495444737", "14118638 360 18340198717572553358", "14950920 106 18335421278792680928", "15320294 125 17969232127045184221", "15361156 5 15864072044204293503", "15484559 13 13961377974233058907", "15513586 35 16411799456659698992", "15669420 48 10663229242719517061", "15799311 1 17240779375643486718", "16067690 210 18342174444914774768", "16708801 149 17060062471802137616", "16993427 108 18121221146080792131", "1768 210 13398620645768583091", "17780758 139 18260547814312503239", "19246450 95 17827074000652211909", "19438510 23 16915948344909692169", "21033648 29 17631746971453456309", "2260408 40 18187080685682199564", "23522609 53 17605866671391488500", "2748736 6 13398620655007708554", "2838139 119 13830139364715269094", "3117164 225 18336542720919128940", "312425 54 18333731312694516504", "312425 83 10015322229095822385", "3663271 9 18410854395609340426", "4169191 19 14691987225311420794", "474113 269 17168441441227611083", "484985 159 17894342273038331263", "5104073 3 18409721868678658068", "563151 74 17488460780442742935", "7237137 82 8142077667636615383", "7918774 8 16081370718109296542", "9981440 41 17774442677470704615", "999808 66 17313944088065433026" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65629, 10, -2 }, { 1942, 10, -2 }, { 443, 10, -2 }, { 265, 10, -2 }, { 2588, 10, -2 }, { 88, 10, -2 }, { -48, 10, -2 }, { 73, 10, -2 }, { 14, 10, 0 }, { -33, 10, -1 }, { 272, 10, -2 }, { -6, 10, -1 }, { 24, 10, -2 }, { -114, 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 { 1399463, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3676, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 121, 57, 110, 30, 139, 13, 104, 54, 27, 73, 76, 114, 113, 184, 123, 146, 28, 2, 158, 143, 97, 150, 164, 108, 84, 132, 130, 94, 186, 52, 120, 107, 9, 70, 165, 55, 173, 17, 93, 185, 42, 21, 43, 162, 174, 99, 157, 191, 31, 126, 131, 58, 106, 90, 169, 39, 182, 51, 111, 122, 45, 159, 128, 4, 78, 144, 141, 29, 109, 161, 125, 96, 72, 175, 85, 77, 102, 170, 69, 23, 142, 156, 129, 172, 75, 81, 168, 167, 187, 127, 92, 177, 151, 118, 180, 11, 71, 136, 153, 105, 7, 22, 68, 140, 98, 5, 188, 48, 38, 100, 74, 24, 89, 10, 166, 26, 34, 189, 86, 56, 66, 87, 63, 145, 88, 33, 61, 115, 160, 65, 46, 155, 163, 152, 80, 138, 112, 44, 25, 36, 101, 59, 14, 53, 50, 116, 149, 40, 133, 60, 95, 64, 19, 179, 20, 32, 79, 82, 117, 147, 16, 41, 137, 37, 62, 134, 190, 181, 15, 119, 49, 103, 154, 83, 183, 18, 12, 67, 176, 124, 8, 148, 6, 178, 47, 171, 91, 135, 3, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.44", "12 -0.14", "13 0.18", "14 -0.14", "15 -0.15", "16 -0.14", "17 0.63", "18 -0.14", "19 -0.15", "2 -0.57", "20 0.09", "21 0.54", "22 0.39", "23 -0.15", "24 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.57", "30 0.14", "31 0.06", "32 -0.15", "33 -0.11", "4 -0.48", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 -0.63", "61 0.15", "62 0.15", "7 0.48", "9 0.12" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "5 1 12 28 32 33 rings", "6 14 20 23 24 26 27 rings", "6 4 6 9 13 17 22 rings", "6 9 13 15 16 18 19 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 4 } } }