PC-Compounds ::= { { id { id cid 14138 }, 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 }, element { o, o, o, 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, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 9, 11, 11, 17, 37, 5, 6, 18, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 32, 12, 13, 14, 15, 33, 16, 34, 17, 35, 17, 36 }, 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, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -3214, 10, -4 }, { -13545, 10, -4 }, { -61842, 10, -4 }, { 45046, 10, -4 }, { 34338, 10, -4 }, { 59344, 10, -4 }, { 20294, 10, -4 }, { 70042, 10, -4 }, { 9555, 10, -4 }, { 84014, 10, -4 }, { -13961, 10, -4 }, { -26646, 10, -4 }, { -37806, 10, -4 }, { -26882, 10, -4 }, { -49722, 10, -4 }, { -38797, 10, -4 }, { -50219, 10, -4 }, { 43666, 10, -4 }, { 43692, 10, -4 }, { 35516, 10, -4 }, { 35731, 10, -4 }, { 60556, 10, -4 }, { 60871, 10, -4 }, { 18962, 10, -4 }, { 18908, 10, -4 }, { 69279, 10, -4 }, { 68391, 10, -4 }, { 10589, 10, -4 }, { 10507, 10, -4 }, { 8609, 10, -3 }, { 91517, 10, -4 }, { 85173, 10, -4 }, { -37536, 10, -4 }, { -18168, 10, -4 }, { -58582, 10, -4 }, { -39061, 10, -4 }, { -60372, 10, -4 } }, y { { -3783, 10, -4 }, { -24194, 10, -4 }, { 16863, 10, -4 }, { 5642, 10, -4 }, { -5246, 10, -4 }, { 182, 10, -4 }, { 721, 10, -4 }, { 10975, 10, -4 }, { -9978, 10, -4 }, { 4959, 10, -4 }, { -1208, 10, -3 }, { -4416, 10, -4 }, { -10578, 10, -4 }, { 8635, 10, -4 }, { -3374, 10, -4 }, { 15839, 10, -4 }, { 9833, 10, -4 }, { 12854, 10, -4 }, { 11171, 10, -4 }, { -10671, 10, -4 }, { -12509, 10, -4 }, { -7351, 10, -4 }, { -4981, 10, -4 }, { 6021, 10, -4 }, { 8259, 10, -4 }, { 18271, 10, -4 }, { 1639, 10, -3 }, { -15116, 10, -4 }, { -17309, 10, -4 }, { -311, 10, -4 }, { 12837, 10, -4 }, { -2125, 10, -4 }, { -20841, 10, -4 }, { 13494, 10, -4 }, { -8102, 10, -4 }, { 26112, 10, -4 }, { 25808, 10, -4 } }, z { { 445, 10, -4 }, { 3014, 10, -4 }, { -186, 10, -3 }, { -385, 10, -4 }, { 587, 10, -4 }, { 151, 10, -4 }, { -234, 10, -4 }, { -1559, 10, -4 }, { 1141, 10, -4 }, { -1673, 10, -4 }, { 1524, 10, -4 }, { 632, 10, -4 }, { -4648, 10, -4 }, { 511, 10, -3 }, { -5489, 10, -4 }, { 4271, 10, -4 }, { -1028, 10, -4 }, { 7766, 10, -4 }, { -9765, 10, -4 }, { 10044, 10, -4 }, { -7511, 10, -4 }, { -7735, 10, -4 }, { 971, 10, -3 }, { -9747, 10, -4 }, { 7617, 10, -4 }, { 6583, 10, -4 }, { -10945, 10, -4 }, { 10771, 10, -4 }, { -6955, 10, -4 }, { 7694, 10, -4 }, { -2875, 10, -4 }, { -9939, 10, -4 }, { -8184, 10, -4 }, { 9397, 10, -4 }, { -9638, 10, -4 }, { 7804, 10, -4 }, { 1666, 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 "0000373A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 264931, 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 { "10411042 1 17906452479001928071", "106641 1 17530690918253823401", "10730089 173 18343021086110820872", "10968037 39 18202002135558065577", "11089746 13 18411134766848144436", "11315181 36 18040718116395782946", "117890 112 18409730669098270134", "12091667 2 18413108389597698470", "12236239 1 18187361026143751282", "13288520 33 9655576309891496523", "13533116 47 17385712566637670632", "13668630 136 14045742634265895092", "1420 363 10953456328435717832", "14251764 18 18260263058328957394", "14251764 46 18187082863045462687", "14556957 393 15123239874516372464", "14729087 3 18412541025108902488", "15048467 5 18335138691978622748", "15183329 4 18343586218608898024", "15348495 7 14201691900425121380", "15716309 27 10737286853320190312", "15778101 99 18409168822218487299", "167882 2 17986961760543901702", "17780758 139 11891328747179907927", "17834072 8 17917712414055778520", "18335252 98 18341619235214969987", "18643901 69 16128366134735855925", "19489759 90 18202002144427425698", "20281389 69 18114178627769127396", "20526848 3 18335706022334845588", "20621476 66 18409452479265483020", "20621476 8 18261111847314932414", "20645477 56 18410573993778490979", "20645477 70 16916516856972577054", "21150785 3 14477240475450245416", "22224240 67 14923945665040374568", "22288116 15 17988628736583165463", "23035841 295 9799692601900554580", "23198884 109 18341896294553252602", "23402539 116 18343295977092363239", "23559900 14 18059849597365659656", "28498 318 18271811195313207798", "300161 21 18410291411364934130", "3545911 37 18342458148973573786", "4073 2 18041284374524153146", "441001 317 18342739619655213361", "59755656 520 18187358848579910522", "6328613 192 18261961851260570996", "7062679 6 18334862714533917804" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33224, 10, -2 }, { 2017, 10, -2 }, { 162, 10, -2 }, { 67, 10, -2 }, { 3632, 10, -2 }, { 23, 10, -2 }, { 1, 10, -2 }, { -938, 10, -2 }, { 232, 10, -2 }, { -2, 10, 0 }, { -12, 10, -2 }, { -18, 10, -2 }, { -1, 10, -2 }, { -31, 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 { 663181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1968, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 121, 23, 127, 167, 21, 85, 216, 44, 146, 210, 118, 25, 179, 9, 211, 131, 159, 175, 129, 74, 107, 223, 204, 12, 116, 170, 20, 163, 155, 58, 114, 2, 169, 104, 125, 145, 82, 78, 148, 224, 5, 222, 157, 52, 209, 185, 30, 28, 92, 102, 122, 168, 183, 11, 14, 10, 15, 87, 72, 143, 3, 38, 130, 100, 120, 113, 156, 35, 27, 95, 24, 150, 64, 154, 50, 109, 108, 49, 166, 73, 194, 4, 198, 193, 32, 110, 6, 57, 217, 26, 13, 192, 119, 34, 18, 106, 206, 221, 93, 140, 181, 42, 177, 164, 55, 190, 189, 139, 98, 187, 142, 17, 40, 226, 158, 182, 152, 45, 71, 16, 172, 174, 36, 33, 196, 89, 201, 46, 111, 83, 19, 61, 214, 188, 41, 186, 219, 132, 43, 99, 8, 136, 123, 65, 207, 88, 180, 53, 153, 117, 48, 176, 141, 124, 227, 202, 173, 37, 212, 225, 165, 56, 178, 228, 205, 137, 62, 161, 218, 68, 76, 51, 81, 22, 128, 115, 75, 90, 171, 203, 66, 84, 67, 149, 162, 69, 200, 135, 59, 101, 54, 133, 215, 138, 94, 195, 191, 96, 63, 112, 208, 86, 220, 97, 151, 60, 77, 105, 29, 7, 31, 47, 70, 213, 160, 197, 39, 147, 199, 103, 134, 126, 80, 184, 144, 91, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.43", "11 0.63", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "2 -0.57", "3 -0.53", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "9 0.28" } }, { 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 { "5", "1 10 hydrophobe", "1 2 acceptor", "1 3 donor", "5 4 5 6 7 8 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 3 } } }