PC-Compounds ::= { { id { id cid 3972 }, 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 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 19, 25, 19, 26, 60, 7, 12, 17, 15, 16, 20, 7, 8, 11, 29, 9, 30, 10, 31, 32, 14, 33, 34, 12, 19, 35, 13, 18, 36, 37, 14, 15, 16, 21, 38, 39, 40, 41, 22, 42, 23, 24, 43, 22, 44, 45, 46, 47, 48, 49, 50, 51, 26, 27, 52, 28, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, 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, single, single, double, double, single, single, single, single, 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 } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 9, below 30, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 19, below 35, parity any, type tetrahedral }, tetrahedral { center 25, above 1, top 26, bottom 27, below 52, parity any, type tetrahedral }, tetrahedral { center 26, above 3, top 25, bottom 28, below 53, 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 }, conformers { { x { { -38888, 10, -4 }, { -39056, 10, -4 }, { -58214, 10, -4 }, { -6146, 10, -4 }, { 39649, 10, -4 }, { 883, 10, -4 }, { 5243, 10, -4 }, { -11604, 10, -4 }, { 12217, 10, -4 }, { -2275, 10, -3 }, { 1217, 10, -3 }, { -18037, 10, -4 }, { 21806, 10, -4 }, { 226, 10, -2 }, { 32407, 10, -4 }, { 33773, 10, -4 }, { -268, 10, -3 }, { 13599, 10, -4 }, { -34429, 10, -4 }, { 51697, 10, -4 }, { 34029, 10, -4 }, { 24362, 10, -4 }, { 63778, 10, -4 }, { 49828, 10, -4 }, { -50092, 10, -4 }, { -46696, 10, -4 }, { -54139, 10, -4 }, { -35314, 10, -4 }, { -1471, 10, -4 }, { 12921, 10, -4 }, { -9255, 10, -4 }, { -14925, 10, -4 }, { 16928, 10, -4 }, { 4882, 10, -4 }, { -26224, 10, -4 }, { -16126, 10, -4 }, { -26181, 10, -4 }, { 38027, 10, -4 }, { -10825, 10, -4 }, { -758, 10, -4 }, { 6158, 10, -4 }, { 634, 10, -3 }, { 5388, 10, -3 }, { 42247, 10, -4 }, { 25251, 10, -4 }, { 72942, 10, -4 }, { 65105, 10, -4 }, { 62684, 10, -4 }, { 48116, 10, -4 }, { 41252, 10, -4 }, { 58712, 10, -4 }, { -58564, 10, -4 }, { -43875, 10, -4 }, { -62413, 10, -4 }, { -45721, 10, -4 }, { -57303, 10, -4 }, { -3816, 10, -3 }, { -26258, 10, -4 }, { -32855, 10, -4 }, { -65262, 10, -4 } }, y { { 3094, 10, -4 }, { -10302, 10, -4 }, { 23277, 10, -4 }, { -31831, 10, -4 }, { 6589, 10, -4 }, { -10619, 10, -4 }, { -22601, 10, -4 }, { -3624, 10, -4 }, { -18091, 10, -4 }, { -13771, 10, -4 }, { -688, 10, -4 }, { -25352, 10, -4 }, { 24, 10, -4 }, { -7722, 10, -4 }, { 8869, 10, -4 }, { -3448, 10, -4 }, { -43871, 10, -4 }, { 8163, 10, -4 }, { -7023, 10, -4 }, { 13612, 10, -4 }, { 1772, 10, -3 }, { 17158, 10, -4 }, { 4256, 10, -4 }, { 21487, 10, -4 }, { 10426, 10, -4 }, { 16683, 10, -4 }, { 20806, 10, -4 }, { 26779, 10, -4 }, { -14843, 10, -4 }, { -28087, 10, -4 }, { 1689, 10, -4 }, { 4087, 10, -4 }, { -26701, 10, -4 }, { -13894, 10, -4 }, { -17874, 10, -4 }, { -21938, 10, -4 }, { -32695, 10, -4 }, { -667, 10, -3 }, { -5118, 10, -3 }, { -41847, 10, -4 }, { -48723, 10, -4 }, { 8134, 10, -4 }, { 20939, 10, -4 }, { 24759, 10, -4 }, { 2392, 10, -3 }, { 9938, 10, -4 }, { -1198, 10, -4 }, { -3133, 10, -4 }, { 14863, 10, -4 }, { 28265, 10, -4 }, { 27515, 10, -4 }, { 3534, 10, -4 }, { 9432, 10, -4 }, { 27075, 10, -4 }, { 27199, 10, -4 }, { 15769, 10, -4 }, { 35598, 10, -4 }, { 22397, 10, -4 }, { 3052, 10, -3 }, { 1663, 10, -3 } }, z { { -6623, 10, -4 }, { 12197, 10, -4 }, { 1725, 10, -3 }, { -1954, 10, -4 }, { 6308, 10, -4 }, { -13135, 10, -4 }, { -3721, 10, -4 }, { -7601, 10, -4 }, { 9715, 10, -4 }, { -517, 10, -3 }, { -14882, 10, -4 }, { 3667, 10, -4 }, { -477, 10, -3 }, { 6975, 10, -4 }, { -5193, 10, -4 }, { 13758, 10, -4 }, { 5541, 10, -4 }, { -25614, 10, -4 }, { 1355, 10, -4 }, { 10161, 10, -4 }, { -15859, 10, -4 }, { -26057, 10, -4 }, { 10932, 10, -4 }, { 23143, 10, -4 }, { -157, 10, -3 }, { 1203, 10, -3 }, { -11971, 10, -4 }, { 11087, 10, -4 }, { -23007, 10, -4 }, { -9405, 10, -4 }, { 1726, 10, -4 }, { -14675, 10, -4 }, { 14588, 10, -4 }, { 16686, 10, -4 }, { -14748, 10, -4 }, { 13925, 10, -4 }, { 4331, 10, -4 }, { 23168, 10, -4 }, { 4948, 10, -4 }, { 16132, 10, -4 }, { 1254, 10, -4 }, { -33705, 10, -4 }, { 2317, 10, -4 }, { -16428, 10, -4 }, { -34534, 10, -4 }, { 12857, 10, -4 }, { 1522, 10, -4 }, { 18944, 10, -4 }, { 31697, 10, -4 }, { 22404, 10, -4 }, { 25311, 10, -4 }, { -417, 10, -4 }, { 19652, 10, -4 }, { -8522, 10, -4 }, { -14821, 10, -4 }, { -21177, 10, -4 }, { 5258, 10, -4 }, { 68, 10, -2 }, { 21094, 10, -4 }, { 18094, 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 "00000F8400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 645833, 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 { 5102, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10042902 136 11530775815983715937", "10498660 4 17560811995993782521", "10928967 22 9295280617646837597", "11049842 53 18264512666291151086", "11387372 6 14714746892351313904", "11582403 64 17560790052805511238", "11720765 8 16555396448615840404", "11725454 13 17489582398388055350", "11763715 3 17118310539329613030", "11796584 16 12180937885280456712", "12107183 9 18261100890621524754", "12403259 118 17968095356649578583", "12422481 6 17749660805844741116", "12553582 1 16879604160174105330", "12633257 1 16805325513027805435", "12788726 201 17902522819389458735", "13103583 49 16588019125798933089", "13140716 1 17532647052307959230", "13540713 5 17461440510392756190", "13583140 156 17415558985630470778", "13690498 29 10447927270268739379", "13911987 19 15050610611936557936", "13965767 371 18188769435776598197", "14739800 52 18201991097565877625", "14950920 106 16226053327025891009", "14951699 99 18196931296091753928", "14955137 171 17530961398156382678", "15238133 3 18410860988284367556", "15420108 30 18261937588199239247", "15475509 8 18114758062197135742", "20715895 44 17897437286691295397", "20739085 24 18041842779579170662", "21033648 29 18340497732573280104", "21033650 10 18058750111412572902", "21796203 349 16805322206763492816", "22393880 68 11095893661192925578", "23379529 103 7925633336189467448", "235170 7 15985104094262891373", "23522609 53 17677338342054910132", "23559900 14 18269574778922520406", "25147074 1 17389100346129977398", "2838139 119 17274812580332179928", "312425 83 15625398796442766417", "341906 21 18343306989288556109", "3459 39 18412542136835584169", "3472631 163 17846494829389507169", "4098825 35 15267074614207366273", "44802255 64 16557338474657378812", "46194498 28 14979086186601477073", "474 4 18335145233319491639", "5104073 3 17531811388641820528", "513202 73 17097753700864463290", "5895379 119 18265624367104106164", "5951187 136 16769026021939062369", "6328613 192 18336553798162200244", "7064713 232 18262231222433235806", "9849439 229 18341902853237696577", "9981440 41 18408606959561984771" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 1241, 10, -2 }, { 363, 10, -2 }, { 212, 10, -2 }, { 321, 10, -2 }, { 307, 10, -2 }, { -58, 10, -2 }, { -1193, 10, -2 }, { 654, 10, -2 }, { 259, 10, -2 }, { 81, 10, -2 }, { -156, 10, -2 }, { -157, 10, -2 }, { -66, 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 { 117624, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3041, 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, 14, 132, 67, 143, 107, 59, 41, 44, 28, 73, 54, 148, 26, 111, 174, 106, 169, 42, 116, 161, 17, 61, 127, 124, 24, 86, 180, 89, 93, 69, 153, 181, 25, 135, 166, 104, 77, 12, 137, 163, 99, 182, 13, 151, 48, 141, 155, 21, 84, 144, 16, 85, 1, 51, 82, 33, 43, 109, 6, 98, 123, 160, 142, 118, 91, 50, 9, 5, 15, 64, 162, 3, 80, 136, 11, 20, 117, 57, 71, 53, 30, 125, 164, 175, 58, 149, 75, 121, 138, 46, 147, 96, 81, 156, 122, 35, 22, 131, 112, 60, 4, 165, 172, 100, 167, 178, 36, 146, 97, 19, 10, 68, 168, 74, 34, 66, 55, 27, 92, 78, 79, 108, 103, 115, 179, 88, 102, 95, 70, 83, 173, 126, 105, 145, 18, 8, 134, 119, 101, 52, 65, 150, 157, 120, 45, 72, 49, 38, 128, 159, 87, 76, 47, 90, 130, 94, 113, 32, 62, 7, 154, 40, 37, 39, 158, 63, 56, 139, 152, 176, 170, 110, 133, 23, 29, 177, 140, 129, 114, 31, 171 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.43", "10 0.06", "11 -0.14", "12 0.27", "14 -0.18", "15 -0.15", "16 -0.3", "17 0.27", "18 -0.15", "19 0.66", "2 -0.57", "20 0.26", "21 -0.15", "22 -0.15", "25 0.28", "26 0.28", "3 -0.68", "38 0.15", "4 -0.81", "42 0.15", "44 0.15", "45 0.15", "5 0.05", "6 0.14", "60 0.4", "7 0.27", "9 0.18" } }, { 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 { 6, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 5 cation", "3 20 23 24 hydrophobe", "5 5 13 14 15 16 rings", "6 11 13 15 18 21 22 rings", "6 4 6 7 8 10 12 rings", "6 6 7 9 11 13 14 rings" } } }, count { heavy-atom 28, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }