PC-Compounds ::= { { id { id cid 70479445 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15 }, aid2 { 8, 29, 8, 4, 5, 7, 16, 6, 8, 17, 11, 18, 19, 9, 10, 20, 21, 22, 12, 23, 13, 24, 15, 25, 14, 26, 14, 27, 28, 30, 31 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 16, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 8, below 17, 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 }, conformers { { x { { -10817, 10, -4 }, { -2706, 10, -4 }, { -12063, 10, -4 }, { -3483, 10, -4 }, { -27172, 10, -4 }, { 11447, 10, -4 }, { -10217, 10, -4 }, { -5569, 10, -4 }, { 18953, 10, -4 }, { 17596, 10, -4 }, { -33982, 10, -4 }, { 3261, 10, -3 }, { 31252, 10, -4 }, { 38759, 10, -4 }, { -44609, 10, -4 }, { -8879, 10, -4 }, { -7017, 10, -4 }, { -32249, 10, -4 }, { -28522, 10, -4 }, { -12423, 10, -4 }, { -57, 10, -4 }, { -16917, 10, -4 }, { 14289, 10, -4 }, { 12181, 10, -4 }, { -30266, 10, -4 }, { 38458, 10, -4 }, { 36056, 10, -4 }, { 49396, 10, -4 }, { -12013, 10, -4 }, { -49192, 10, -4 }, { -48892, 10, -4 } }, y { { 24822, 10, -4 }, { 2184, 10, -3 }, { -6776, 10, -4 }, { 2662, 10, -4 }, { -3259, 10, -4 }, { -438, 10, -4 }, { -2153, 10, -3 }, { 17224, 10, -4 }, { 1546, 10, -4 }, { -526, 10, -3 }, { -3824, 10, -4 }, { -1292, 10, -4 }, { -8098, 10, -4 }, { -6115, 10, -4 }, { -11502, 10, -4 }, { -5753, 10, -4 }, { 1549, 10, -4 }, { -9935, 10, -4 }, { 6851, 10, -4 }, { -23112, 10, -4 }, { -25109, 10, -4 }, { -27958, 10, -4 }, { 5318, 10, -4 }, { -6702, 10, -4 }, { 2671, 10, -4 }, { 259, 10, -4 }, { -11799, 10, -4 }, { -8311, 10, -4 }, { 34156, 10, -4 }, { -11323, 10, -4 }, { -18061, 10, -4 } }, z { { -747, 10, -3 }, { 13473, 10, -4 }, { 731, 10, -3 }, { -1666, 10, -4 }, { 7465, 10, -4 }, { -1707, 10, -4 }, { 3338, 10, -4 }, { 2496, 10, -4 }, { -13294, 10, -4 }, { 9846, 10, -4 }, { -592, 10, -3 }, { -13329, 10, -4 }, { 9813, 10, -4 }, { -1775, 10, -4 }, { -858, 10, -3 }, { 17764, 10, -4 }, { -12005, 10, -4 }, { 14555, 10, -4 }, { 11499, 10, -4 }, { -7273, 10, -4 }, { 5186, 10, -4 }, { 9155, 10, -4 }, { -22356, 10, -4 }, { 19132, 10, -4 }, { -13793, 10, -4 }, { -22348, 10, -4 }, { 18823, 10, -4 }, { -1797, 10, -4 }, { -4702, 10, -4 }, { -18408, 10, -4 }, { -1083, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04336E5500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 343704, 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 { 35716, 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 { "11680986 33 18051689146887356915", "12202030 40 17416421874123478598", "13571099 22 17676203571937950226", "14115302 16 18040716999757247942", "14181834 199 17985539207197781797", "14943859 89 13045940205173993159", "14993402 34 18409729594955974247", "15848700 24 18272081721183735463", "16752209 62 18262233322371705971", "16945 1 18260272949042469674", "17844478 74 16702021933396404248", "18186145 218 12757142502344406030", "18619055 16 17968099762795641166", "187816 3 18333731325289579583", "200 152 18040151803641243982", "201361 129 12252997656766271727", "20510252 161 18341333284407115824", "20645477 56 8718542771275082006", "20653085 51 14851895776147154639", "20671657 53 18343016739978171393", "23402539 116 18341328911956231198", "23402655 69 16587740936614973102", "23532345 42 17917704742526795403", "23557571 272 18130790045157058512", "23559900 14 18408885166226389962", "25 1 13840258182735871466", "2748010 2 18049166858159145443", "31174 14 17060610110323072866", "3250762 1 17613721839762776595", "3286 77 16487258759538754382", "528886 8 16298663983627731322", "7495541 125 17823424967063401299", "77492 1 17895484630774119920", "81228 2 18269852946542206568" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 657, 10, -2 }, { 19, 10, -1 }, { 127, 10, -2 }, { 16, 10, -1 }, { 103, 10, -2 }, { 7, 10, -2 }, { -287, 10, -2 }, { 19, 10, -1 }, { 95, 10, -2 }, { -29, 10, -2 }, { -41, 10, -2 }, { 11, 10, -2 }, { -39, 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 { 602326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1722, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 131, 141, 53, 56, 116, 108, 17, 9, 151, 134, 12, 100, 171, 149, 28, 117, 159, 74, 127, 147, 44, 148, 128, 174, 132, 61, 97, 103, 152, 54, 72, 119, 153, 146, 133, 46, 99, 11, 36, 5, 169, 164, 109, 136, 37, 145, 138, 113, 59, 123, 125, 96, 80, 86, 107, 57, 33, 38, 34, 47, 150, 140, 31, 85, 112, 84, 58, 88, 144, 172, 111, 142, 64, 70, 157, 160, 40, 175, 126, 105, 121, 19, 42, 55, 60, 75, 89, 93, 7, 170, 10, 77, 52, 16, 82, 78, 4, 115, 156, 87, 49, 95, 110, 122, 130, 90, 92, 168, 25, 129, 15, 24, 155, 30, 91, 8, 143, 48, 71, 35, 69, 50, 167, 20, 98, 139, 114, 39, 118, 26, 135, 83, 162, 106, 73, 161, 124, 67, 51, 137, 23, 166, 43, 158, 154, 62, 68, 104, 163, 18, 66, 65, 94, 3, 102, 32, 101, 79, 45, 6, 2, 41, 81, 13, 14, 120, 76, 165, 22, 27, 29, 21, 63, 173 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.65", "10 -0.15", "11 -0.29", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.3", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "30 0.15", "31 0.15", "4 0.2", "5 0.14", "6 -0.14", "8 0.66", "9 -0.15" } }, { 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 { 5, 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 15 hydrophobe", "1 2 acceptor", "1 7 hydrophobe", "3 1 2 8 anion", "4 3 4 5 11 hydrophobe", "6 6 9 10 12 13 14 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }