PC-Compounds ::= { { id { id cid 24819744 }, 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 }, element { f, o, o, o, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 30, 11, 23, 31, 26, 32, 11, 12, 18, 9, 10, 8, 11, 13, 9, 16, 17, 13, 14, 15, 33, 34, 35, 19, 20, 24, 25, 21, 36, 22, 37, 38, 39, 40, 23, 41, 27, 42, 22, 43, 44, 26, 28, 45, 29, 46, 27, 47, 30, 48, 30, 49, 50, 51, 52, 53, 54, 55 }, order { single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, 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, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 81725, 10, -4 }, { 1765, 10, -3 }, { -54562, 10, -4 }, { -72917, 10, -4 }, { 20315, 10, -4 }, { -17379, 10, -4 }, { 3753, 10, -4 }, { 6267, 10, -4 }, { -4745, 10, -4 }, { -19376, 10, -4 }, { 14397, 10, -4 }, { 3113, 10, -3 }, { -9255, 10, -4 }, { -33184, 10, -4 }, { 44619, 10, -4 }, { 19324, 10, -4 }, { -2241, 10, -4 }, { 16073, 10, -4 }, { -3731, 10, -3 }, { -42398, 10, -4 }, { 21538, 10, -4 }, { 10739, 10, -4 }, { -5065, 10, -3 }, { 51564, 10, -4 }, { 50209, 10, -4 }, { -59863, 10, -4 }, { -55737, 10, -4 }, { 64098, 10, -4 }, { 62746, 10, -4 }, { 6969, 10, -3 }, { -4453, 10, -3 }, { -81689, 10, -4 }, { 30481, 10, -4 }, { 29642, 10, -4 }, { -1133, 10, -3 }, { 27971, 10, -4 }, { -1053, 10, -3 }, { 24389, 10, -4 }, { 7487, 10, -4 }, { 13403, 10, -4 }, { -29774, 10, -4 }, { -39351, 10, -4 }, { 31639, 10, -4 }, { 12374, 10, -4 }, { 47339, 10, -4 }, { 44949, 10, -4 }, { -62328, 10, -4 }, { 69511, 10, -4 }, { 67106, 10, -4 }, { -40447, 10, -4 }, { -36726, 10, -4 }, { -49395, 10, -4 }, { -78847, 10, -4 }, { -82535, 10, -4 }, { -91646, 10, -4 } }, y { { -707, 10, -4 }, { 493, 10, -3 }, { 23576, 10, -4 }, { 9299, 10, -4 }, { 14362, 10, -4 }, { -19343, 10, -4 }, { -3238, 10, -4 }, { -1612, 10, -3 }, { -23939, 10, -4 }, { -6855, 10, -4 }, { 5691, 10, -4 }, { 23492, 10, -4 }, { 1525, 10, -4 }, { -2665, 10, -4 }, { 17034, 10, -4 }, { -21235, 10, -4 }, { -36735, 10, -4 }, { 14838, 10, -4 }, { 8553, 10, -4 }, { -983, 10, -3 }, { -34067, 10, -4 }, { -41823, 10, -4 }, { 12606, 10, -4 }, { 17805, 10, -4 }, { 1027, 10, -3 }, { 544, 10, -3 }, { -5778, 10, -4 }, { 11813, 10, -4 }, { 4277, 10, -4 }, { 5051, 10, -4 }, { 30338, 10, -4 }, { 1435, 10, -4 }, { 32604, 10, -4 }, { 2665, 10, -3 }, { 11473, 10, -4 }, { -1541, 10, -3 }, { -43011, 10, -4 }, { 11636, 10, -4 }, { 8519, 10, -4 }, { 25153, 10, -4 }, { 13735, 10, -4 }, { -18579, 10, -4 }, { -37987, 10, -4 }, { -51846, 10, -4 }, { 23071, 10, -4 }, { 9615, 10, -4 }, { -11814, 10, -4 }, { 12416, 10, -4 }, { -984, 10, -4 }, { 23962, 10, -4 }, { 34505, 10, -4 }, { 38807, 10, -4 }, { 1755, 10, -4 }, { -881, 10, -3 }, { 593, 10, -3 } }, z { { 135, 10, -3 }, { -21205, 10, -4 }, { 11988, 10, -4 }, { -3232, 10, -4 }, { 18, 10, -4 }, { 3436, 10, -4 }, { -4824, 10, -4 }, { 89, 10, -4 }, { 4164, 10, -4 }, { -1365, 10, -4 }, { -9308, 10, -4 }, { -3619, 10, -4 }, { -5586, 10, -4 }, { -1823, 10, -4 }, { -2293, 10, -4 }, { 988, 10, -4 }, { 9044, 10, -4 }, { 13941, 10, -4 }, { 5368, 10, -4 }, { -946, 10, -3 }, { 5907, 10, -4 }, { 9939, 10, -4 }, { 4922, 10, -4 }, { 978, 10, -3 }, { -13136, 10, -4 }, { -2718, 10, -4 }, { -9908, 10, -4 }, { 11011, 10, -4 }, { -11905, 10, -4 }, { 168, 10, -4 }, { 1954, 10, -3 }, { -11273, 10, -4 }, { 245, 10, -3 }, { -14021, 10, -4 }, { -9421, 10, -4 }, { -209, 10, -3 }, { 12267, 10, -4 }, { 20278, 10, -4 }, { 16205, 10, -4 }, { 16446, 10, -4 }, { 11215, 10, -4 }, { -15159, 10, -4 }, { 6588, 10, -4 }, { 1379, 10, -3 }, { 18295, 10, -4 }, { -22618, 10, -4 }, { -16052, 10, -4 }, { 20406, 10, -4 }, { -20345, 10, -4 }, { 27455, 10, -4 }, { 13079, 10, -4 }, { 24492, 10, -4 }, { -21846, 10, -4 }, { -7489, 10, -4 }, { -10522, 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 "017AB82000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1214431, 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 { 40635, 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 { "10165383 225 18333168379520122284", "10670039 82 18201718436442969401", "10674148 151 18409447000000076032", "11135926 11 18408598168074776287", "11136131 41 18043243540054885083", "11578080 2 18044079169551546693", "12107183 9 18260823839556041912", "12107698 1 17418373623238122745", "12422481 6 17313098649090139070", "12655364 131 18266463109814293794", "12925494 130 18335418006782645066", "12977781 61 17702127917618125558", "13150687 139 18202849859092004407", "13692114 37 18269548502307893294", "13726171 33 17274272651925828817", "14739800 52 18130777941606955017", "14790565 3 18408888425589732800", "14849402 71 18410293601149519313", "14955137 171 12540697028894379918", "15183329 4 18408041827580482252", "15289351 153 18271520910540765648", "15351339 4 18271242716523638648", "15664445 248 17911530795811884294", "15927050 60 18409725205210052875", "16112460 7 18335701607150663786", "18608769 82 18340210816822980707", "20554085 129 18342444972061454394", "20567600 254 18335136510135119583", "21033648 144 18260824870406410407", "21403212 168 18335975420258756054", "23569917 315 18261958556303762699", "24893992 56 18338796819051974715", "2838139 119 17917711322512034637", "335352 9 18409168831673358196", "3411729 13 18187923945726680362", "38695281 34 18273498978982891726", "404807 14 15978676190573811462", "4058900 60 18260834782257279027", "4093350 32 17846783966714643838", "4280585 95 9871747962207458824", "4516262 110 18409726240939892373", "504579 68 18130209541877741735", "5104073 3 18188500086468562939", "5385378 56 18334295327552316474", "59755656 215 18408040697587092460", "59755656 520 18337947991279529855", "6371009 1 18409728495429054997", "6371380 46 18411699933247407200", "7226269 152 18202009854237062048", "9981440 41 18335424607957091827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6237, 10, -1 }, { 1915, 10, -2 }, { 375, 10, -2 }, { 137, 10, -2 }, { 332, 10, -2 }, { 387, 10, -2 }, { 2, 10, -2 }, { -1284, 10, -2 }, { -247, 10, -2 }, { -67, 10, -2 }, { 214, 10, -2 }, { 1, 10, -1 }, { -55, 10, -2 }, { -161, 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 { 1373599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3394, 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, 131, 18, 109, 38, 49, 125, 111, 27, 142, 107, 34, 127, 105, 136, 23, 121, 103, 137, 66, 94, 144, 36, 71, 140, 84, 87, 58, 132, 19, 135, 139, 124, 28, 91, 79, 112, 120, 86, 122, 108, 50, 101, 33, 90, 99, 106, 35, 93, 7, 145, 146, 11, 110, 12, 73, 69, 29, 113, 67, 102, 129, 143, 60, 57, 32, 68, 115, 104, 123, 78, 56, 95, 31, 59, 141, 98, 30, 53, 8, 63, 128, 24, 65, 46, 100, 20, 13, 39, 43, 114, 82, 9, 126, 51, 48, 3, 25, 134, 85, 52, 37, 130, 40, 45, 89, 77, 15, 41, 76, 92, 22, 21, 47, 96, 133, 17, 83, 55, 2, 118, 14, 26, 54, 75, 44, 62, 88, 74, 4, 80, 64, 70, 116, 10, 97, 42, 119, 138, 16, 61, 117, 72, 5, 81, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 0.31", "11 0.54", "12 0.44", "13 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.3", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.19", "31 0.28", "32 0.28", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "6 -0.62", "7 0.09", "9 0.31" } }, { 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 { 7, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "6 14 19 20 23 26 27 rings", "6 15 24 25 28 29 30 rings", "6 6 7 8 9 10 13 rings", "6 8 9 16 17 21 22 rings" } } }, count { heavy-atom 32, 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 } } }