PC-Compounds ::= { { id { id cid 46942743 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27 }, aid2 { 7, 9, 11, 21, 9, 14, 11, 18, 34, 7, 8, 28, 29, 11, 30, 9, 10, 12, 13, 15, 16, 14, 31, 32, 17, 33, 19, 35, 20, 21, 22, 23, 20, 36, 37, 26, 24, 38, 25, 39, 27, 40, 27, 41, 42, 43, 44, 45 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 11, below 30, 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 }, conformers { { x { { -6853, 10, -4 }, { -28078, 10, -4 }, { 34573, 10, -4 }, { 14172, 10, -4 }, { -285, 10, -2 }, { 576, 10, -4 }, { -10518, 10, -4 }, { 11628, 10, -4 }, { 6849, 10, -4 }, { 25089, 10, -4 }, { -23353, 10, -4 }, { 30738, 10, -4 }, { 33224, 10, -4 }, { 27368, 10, -4 }, { 26262, 10, -4 }, { 40668, 10, -4 }, { 31714, 10, -4 }, { -40427, 10, -4 }, { 4612, 10, -3 }, { 41642, 10, -4 }, { 27057, 10, -4 }, { -44144, 10, -4 }, { -48464, 10, -4 }, { -55899, 10, -4 }, { -60219, 10, -4 }, { 12712, 10, -4 }, { -63936, 10, -4 }, { 2516, 10, -4 }, { -171, 10, -3 }, { -1224, 10, -3 }, { 43902, 10, -4 }, { 33412, 10, -4 }, { 18737, 10, -4 }, { -23257, 10, -4 }, { 44257, 10, -4 }, { 53834, 10, -4 }, { 45979, 10, -4 }, { -3797, 10, -3 }, { -46244, 10, -4 }, { -58794, 10, -4 }, { -66487, 10, -4 }, { 9473, 10, -4 }, { 5943, 10, -4 }, { 12241, 10, -4 }, { -73089, 10, -4 } }, y { { 30228, 10, -4 }, { 19747, 10, -4 }, { -44307, 10, -4 }, { 39357, 10, -4 }, { 2531, 10, -4 }, { 764, 10, -3 }, { 18092, 10, -4 }, { 1648, 10, -3 }, { 29035, 10, -4 }, { 13925, 10, -4 }, { 13695, 10, -4 }, { 944, 10, -4 }, { 24293, 10, -4 }, { 36642, 10, -4 }, { -10318, 10, -4 }, { -321, 10, -4 }, { -22845, 10, -4 }, { -4449, 10, -4 }, { -12848, 10, -4 }, { -24111, 10, -4 }, { -34592, 10, -4 }, { -15547, 10, -4 }, { -233, 10, -4 }, { -2243, 10, -3 }, { -7115, 10, -4 }, { -35278, 10, -4 }, { -18214, 10, -4 }, { 2539, 10, -4 }, { 253, 10, -4 }, { 20638, 10, -4 }, { 22975, 10, -4 }, { 4491, 10, -3 }, { -9248, 10, -4 }, { -1181, 10, -4 }, { 8319, 10, -4 }, { -13838, 10, -4 }, { -33795, 10, -4 }, { -18939, 10, -4 }, { 8252, 10, -4 }, { -31072, 10, -4 }, { -3844, 10, -4 }, { -45728, 10, -4 }, { -29839, 10, -4 }, { -31153, 10, -4 }, { -23573, 10, -4 } }, z { { 104, 10, -4 }, { -8772, 10, -4 }, { -10767, 10, -4 }, { -6197, 10, -4 }, { 7261, 10, -4 }, { 5503, 10, -4 }, { 7044, 10, -4 }, { 1342, 10, -4 }, { -1711, 10, -4 }, { -213, 10, -4 }, { 794, 10, -4 }, { 2691, 10, -4 }, { -4753, 10, -4 }, { -7573, 10, -4 }, { -4215, 10, -4 }, { 12408, 10, -4 }, { -1406, 10, -4 }, { 4215, 10, -4 }, { 15216, 10, -4 }, { 8309, 10, -4 }, { -8604, 10, -4 }, { 11803, 10, -4 }, { -6376, 10, -4 }, { 8801, 10, -4 }, { -9379, 10, -4 }, { -13734, 10, -4 }, { -1792, 10, -4 }, { 14987, 10, -4 }, { -225, 10, -3 }, { 17583, 10, -4 }, { -6235, 10, -4 }, { -11168, 10, -4 }, { -11994, 10, -4 }, { 15156, 10, -4 }, { 17952, 10, -4 }, { 22796, 10, -4 }, { 10665, 10, -4 }, { 20082, 10, -4 }, { -12694, 10, -4 }, { 14708, 10, -4 }, { -17625, 10, -4 }, { -13885, 10, -4 }, { -7088, 10, -4 }, { -23841, 10, -4 }, { -4131, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4A1700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 899079, 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 { 35638, 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 { "10429389 16 18115852050396924533", "11595378 159 15339125611038728851", "11719270 70 18192426588067246480", "11828532 37 17604435236223118211", "12107183 9 18197513826916778473", "12202916 173 18261943103121870946", "12596602 18 16271924947947292019", "12623949 98 18261966261901424351", "13150687 139 18046651146593148572", "1361 2 18340207495953456739", "13989917 61 18339647870922582891", "14251740 57 18060143106920095182", "14429380 30 18266181617404771678", "1454969 45 18410573998996468448", "14681488 357 17915756292053783750", "14863182 85 18338521966503904156", "15250474 111 18128248094585894759", "15352361 1 18409164385759772843", "15419008 42 18118096157612958957", "15927050 60 17619349149312444708", "17134984 74 18125999619029215887", "17492 89 18411700941641406083", "19301679 30 18340218457727620899", "19319366 153 17984421007882789333", "1979834 28 18272647965409202242", "20567600 70 18260823813195420754", "20645477 70 18262235633354463145", "20775530 9 18124325908332668762", "21033650 10 15864337018544523509", "21133410 58 18336530686975608543", "21197605 99 18121221136715092235", "21285901 2 17822282539727005309", "21304303 282 16527810144705413196", "21307412 95 17908142071051693069", "21315759 227 18261947445164553295", "21344244 181 17984168069612766748", "23559900 14 18334286600352883481", "23572383 38 18266446629718355247", "239999 70 18041836328364024241", "25222932 49 17981893256952800591", "255183 313 17986362630502909762", "3004659 81 18040992972859669209", "314194 84 18270679900267798321", "3421961 26 18409726304747405081", "345986 75 17775294880491657889", "34797466 226 16226610827161308933", "3882209 13 17468440778615224939", "392239 28 17130112443754576762", "4280585 95 18119804703639581194", "4435113 14 17897180215676575955", "4461854 278 18201162139178001302", "46194498 28 17749666406535148525", "463206 1 18271236248656636175", "49967989 163 15754327284776735030", "5283384 97 18270673277365307943", "5309563 4 18339642235381210254", "54324442 115 15895612309017128719", "56633871 153 18053395301228898449", "57527573 199 15324443088810871320", "613672 6 18266443322329689447", "6433294 58 18336832003967347299", "7970288 3 18262792948247852730" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52808, 10, -2 }, { 1283, 10, -2 }, { 538, 10, -2 }, { 118, 10, -2 }, { 2169, 10, -2 }, { 76, 10, -2 }, { 8, 10, -2 }, { 945, 10, -2 }, { 13, 10, -1 }, { -636, 10, -2 }, { -212, 10, -2 }, { -31, 10, -2 }, { 65, 10, -2 }, { 41, 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 { 1171433, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2807, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 73, 41, 112, 95, 71, 80, 27, 101, 91, 93, 105, 110, 69, 8, 54, 61, 82, 96, 86, 34, 60, 9, 90, 52, 24, 67, 100, 104, 64, 45, 111, 85, 68, 74, 107, 94, 11, 97, 103, 49, 92, 53, 62, 22, 87, 76, 16, 109, 72, 40, 63, 39, 58, 115, 46, 59, 65, 84, 50, 23, 19, 42, 88, 75, 89, 51, 17, 43, 31, 102, 57, 113, 37, 44, 114, 6, 5, 36, 18, 99, 81, 98, 48, 106, 13, 3, 70, 4, 83, 38, 108, 47, 55, 66, 10, 26, 20, 28, 7, 15, 77, 2, 14, 78, 32, 29, 79, 35, 25, 30, 21, 12, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "11 0.57", "13 -0.15", "14 0.16", "15 -0.15", "16 -0.15", "17 0.09", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.42", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.06", "27 -0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "45 0.15", "5 -0.55", "6 0.14", "7 0.34", "8 -0.14", "9 0.39" } }, { 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 { 56, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 5 donor", "5 1 6 7 8 9 rings", "6 12 15 16 17 19 20 rings", "6 18 22 23 24 25 27 rings", "6 4 8 9 10 13 14 rings" } } }, count { heavy-atom 27, 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 4 } } }