PC-Compounds ::= { { id { id cid 43692215 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 16, 5, 6, 22, 8, 18, 16, 20, 36, 8, 9, 21, 7, 11, 10, 12, 14, 23, 24, 25, 16, 26, 27, 13, 28, 15, 29, 15, 30, 17, 31, 32, 19, 33, 19, 34, 35, 37, 38, 39 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 8, bottom 9, below 21, 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 }, conformers { { x { { 37642, 10, -4 }, { 66, 10, -3 }, { -22468, 10, -4 }, { 35775, 10, -4 }, { -10833, 10, -4 }, { 4736, 10, -4 }, { 16033, 10, -4 }, { -23441, 10, -4 }, { -9263, 10, -4 }, { 24148, 10, -4 }, { -2672, 10, -4 }, { 19922, 10, -4 }, { 1216, 10, -4 }, { -35116, 10, -4 }, { 12514, 10, -4 }, { 33205, 10, -4 }, { -46527, 10, -4 }, { -33764, 10, -4 }, { -45923, 10, -4 }, { 44156, 10, -4 }, { -11283, 10, -4 }, { 5723, 10, -4 }, { -8743, 10, -4 }, { -89, 10, -4 }, { -17732, 10, -4 }, { 17588, 10, -4 }, { 30703, 10, -4 }, { -11546, 10, -4 }, { 28709, 10, -4 }, { -4548, 10, -4 }, { -35496, 10, -4 }, { 15543, 10, -4 }, { -55875, 10, -4 }, { -32762, 10, -4 }, { -54692, 10, -4 }, { 32017, 10, -4 }, { 5439, 10, -3 }, { 40552, 10, -4 }, { 43894, 10, -4 } }, y { { 2532, 10, -4 }, { 5638, 10, -4 }, { 8359, 10, -4 }, { 19958, 10, -4 }, { 956, 10, -3 }, { -782, 10, -3 }, { -11166, 10, -4 }, { 7061, 10, -4 }, { 24126, 10, -4 }, { -658, 10, -4 }, { -17819, 10, -4 }, { -24512, 10, -4 }, { -31165, 10, -4 }, { 365, 10, -3 }, { -34511, 10, -4 }, { 7177, 10, -4 }, { 1433, 10, -4 }, { 6127, 10, -4 }, { 2676, 10, -4 }, { 29353, 10, -4 }, { 3964, 10, -4 }, { 12727, 10, -4 }, { 30825, 10, -4 }, { 25527, 10, -4 }, { 27347, 10, -4 }, { 6069, 10, -4 }, { -5221, 10, -4 }, { -15915, 10, -4 }, { -27291, 10, -4 }, { -38959, 10, -4 }, { 2718, 10, -4 }, { -44902, 10, -4 }, { -1255, 10, -4 }, { 722, 10, -3 }, { 996, 10, -4 }, { 22816, 10, -4 }, { 2827, 10, -3 }, { 39454, 10, -4 }, { 27426, 10, -4 } }, z { { -7919, 10, -4 }, { -3689, 10, -4 }, { 10186, 10, -4 }, { 7305, 10, -4 }, { -11228, 10, -4 }, { -2388, 10, -4 }, { 508, 10, -3 }, { -3235, 10, -4 }, { -15542, 10, -4 }, { 11933, 10, -4 }, { -869, 10, -3 }, { 6245, 10, -4 }, { -7525, 10, -4 }, { -9873, 10, -4 }, { -59, 10, -4 }, { 255, 10, -3 }, { -2244, 10, -4 }, { 1727, 10, -3 }, { 11592, 10, -4 }, { 23, 10, -3 }, { -20657, 10, -4 }, { 147, 10, -3 }, { -6877, 10, -4 }, { -21369, 10, -4 }, { -217, 10, -2 }, { 17591, 10, -4 }, { 19472, 10, -4 }, { -14614, 10, -4 }, { 12004, 10, -4 }, { -12424, 10, -4 }, { -20673, 10, -4 }, { 843, 10, -4 }, { -707, 10, -3 }, { 28018, 10, -4 }, { 17738, 10, -4 }, { 16298, 10, -4 }, { 3908, 10, -4 }, { 231, 10, -3 }, { -10524, 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 "029AB0B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 580709, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 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 { "10165383 225 18340772632462008688", "10366900 7 17968948469971736746", "10493431 412 18267302221532061592", "11582403 64 16233300134769973189", "12390115 104 18124325049718803104", "12532896 13 18339079423309996874", "12788726 201 17401499637150005118", "13583140 156 17025403674866051794", "14026960 21 18261664905151718300", "14223421 5 18116994381994013909", "14251757 17 11600002158731385485", "14252887 29 18042138591472771969", "14289901 80 18271238305966563625", "14787075 74 17916297428395075087", "14790565 3 18265334086938718565", "15309172 13 18411415115857614789", "15342168 16 18413388756615291081", "15375358 24 17894628111585289005", "1813 80 17269484136604861998", "18785283 64 18410010997261262226", "204376 136 18339079392627800552", "20626108 58 13046234938783624265", "20645477 70 18192417590162989335", "20681677 76 18045488721365703557", "21069387 34 11241973663457110281", "21524375 3 18271515473038549350", "22182937 141 17910108341772381968", "2255824 54 18200313195651610286", "23557571 272 17168709609609693885", "23558518 356 17398384716582879224", "23559900 14 16878784881375450282", "23566358 27 18059300846627204223", "2637199 183 18060146431340449686", "31174 14 18193840344839139035", "3729539 64 18124060974171736494", "458136 41 18342181042042095034", "469060 322 17025415958203675142", "474 4 18343301470070730585", "49207404 50 18187362108237996496", "6049 1 17900544479968585783", "621550 34 18334014960851001029", "633830 44 18060708281397387917", "6442390 28 18338805631745104706", "7097593 13 17197423231320845051", "74978 22 9222644718782628573", "81228 2 17904468959512911858", "9709674 26 17901374607348169917" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39078, 10, -2 }, { 81, 10, -1 }, { 341, 10, -2 }, { 136, 10, -2 }, { 283, 10, -2 }, { 182, 10, -2 }, { 15, 10, -2 }, { -531, 10, -2 }, { 219, 10, -2 }, { -406, 10, -2 }, { -7, 10, -1 }, { 93, 10, -2 }, { -35, 10, -2 }, { 9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 820796, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2194, 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, 49, 74, 124, 105, 37, 114, 67, 28, 52, 56, 108, 106, 22, 92, 14, 93, 122, 100, 45, 115, 64, 4, 58, 94, 34, 103, 109, 113, 95, 42, 11, 47, 75, 15, 97, 63, 112, 117, 91, 72, 125, 46, 30, 70, 110, 23, 13, 83, 66, 20, 99, 17, 40, 12, 60, 102, 39, 54, 119, 24, 69, 79, 88, 104, 32, 27, 121, 5, 35, 89, 29, 111, 87, 101, 48, 71, 55, 59, 116, 118, 2, 38, 25, 76, 43, 51, 120, 41, 73, 7, 33, 77, 123, 50, 9, 3, 19, 82, 65, 81, 6, 36, 80, 84, 18, 26, 90, 85, 62, 96, 31, 10, 98, 86, 61, 78, 68, 53, 21, 16, 107, 57, 8, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 0.2", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.57", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.87", "20 0.3", "22 0.4", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "4 -0.73", "5 0.51", "6 0.1", "7 -0.14", "8 0.17" } }, { 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 { 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 { "7", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 3 8 14 17 18 19 rings", "6 6 7 11 12 13 15 rings" } } }, count { heavy-atom 20, 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 2 } } }