PC-Compounds ::= { { id { id cid 70531101 }, 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 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26, 27, 28, 28, 29 }, aid2 { 8, 12, 19, 23, 26, 52, 27, 53, 8, 9, 11, 13, 15, 43, 10, 30, 12, 31, 32, 14, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 41, 42, 17, 21, 44, 45, 46, 18, 19, 23, 24, 20, 22, 26, 25, 47, 23, 27, 25, 48, 49, 28, 29, 29, 50, 51 }, order { single, single, double, 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, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 10, 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, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -67828, 10, -4 }, { 8441, 10, -4 }, { 49265, 10, -4 }, { 23962, 10, -4 }, { 66325, 10, -4 }, { -45842, 10, -4 }, { -9008, 10, -4 }, { -5603, 10, -3 }, { -49233, 10, -4 }, { -59761, 10, -4 }, { -32229, 10, -4 }, { -64355, 10, -4 }, { -22293, 10, -4 }, { -71214, 10, -4 }, { 2378, 10, -4 }, { -7476, 10, -3 }, { 15448, 10, -4 }, { 26183, 10, -4 }, { 1777, 10, -3 }, { 3161, 10, -3 }, { 96, 10, -4 }, { 42346, 10, -4 }, { 40024, 10, -4 }, { 23849, 10, -4 }, { 10809, 10, -4 }, { 33945, 10, -4 }, { 55417, 10, -4 }, { 46986, 10, -4 }, { 57699, 10, -4 }, { -52822, 10, -4 }, { -45982, 10, -4 }, { -45246, 10, -4 }, { -62958, 10, -4 }, { -51059, 10, -4 }, { -31078, 10, -4 }, { -29838, 10, -4 }, { -68135, 10, -4 }, { -69079, 10, -4 }, { -23258, 10, -4 }, { -24679, 10, -4 }, { -8016, 10, -3 }, { -68407, 10, -4 }, { -7574, 10, -4 }, { -66193, 10, -4 }, { -8296, 10, -3 }, { -77934, 10, -4 }, { -9788, 10, -4 }, { 32017, 10, -4 }, { 9015, 10, -4 }, { 4888, 10, -3 }, { 67817, 10, -4 }, { 1531, 10, -3 }, { 63686, 10, -4 } }, y { { 1372, 10, -4 }, { 13509, 10, -4 }, { -19526, 10, -4 }, { 33575, 10, -4 }, { -27, 10, -3 }, { -4621, 10, -4 }, { -5442, 10, -4 }, { 5872, 10, -4 }, { -11348, 10, -4 }, { 8803, 10, -4 }, { 544, 10, -4 }, { -11328, 10, -4 }, { -10687, 10, -4 }, { 18864, 10, -4 }, { -13442, 10, -4 }, { 22005, 10, -4 }, { -8425, 10, -4 }, { -16979, 10, -4 }, { 5915, 10, -4 }, { 11077, 10, -4 }, { -26973, 10, -4 }, { 2522, 10, -4 }, { -1182, 10, -3 }, { -30551, 10, -4 }, { -35508, 10, -4 }, { 24649, 10, -4 }, { 7539, 10, -4 }, { 29606, 10, -4 }, { 2107, 10, -3 }, { 15062, 10, -4 }, { -5581, 10, -4 }, { -21507, 10, -4 }, { -462, 10, -4 }, { 12592, 10, -4 }, { 7975, 10, -4 }, { 5778, 10, -4 }, { -1919, 10, -3 }, { -12351, 10, -4 }, { -18355, 10, -4 }, { -15212, 10, -4 }, { 1499, 10, -3 }, { 28156, 10, -4 }, { 4393, 10, -4 }, { 26285, 10, -4 }, { 29243, 10, -4 }, { 12976, 10, -4 }, { -31456, 10, -4 }, { -37425, 10, -4 }, { -46042, 10, -4 }, { 4013, 10, -3 }, { 25038, 10, -4 }, { 29227, 10, -4 }, { -9448, 10, -4 } }, z { { 10404, 10, -4 }, { 4098, 10, -4 }, { -5768, 10, -4 }, { 6842, 10, -4 }, { -3289, 10, -4 }, { 435, 10, -3 }, { 1695, 10, -4 }, { 3471, 10, -4 }, { 16849, 10, -4 }, { -10981, 10, -4 }, { 4383, 10, -4 }, { 16091, 10, -4 }, { 1706, 10, -4 }, { -11863, 10, -4 }, { -81, 10, -3 }, { -2631, 10, -3 }, { -852, 10, -4 }, { -3417, 10, -4 }, { 1826, 10, -4 }, { 1748, 10, -4 }, { -3329, 10, -4 }, { -816, 10, -4 }, { -3491, 10, -4 }, { -5943, 10, -4 }, { -5891, 10, -4 }, { 4269, 10, -4 }, { -857, 10, -4 }, { 4222, 10, -4 }, { 1664, 10, -4 }, { 8553, 10, -4 }, { 25603, 10, -4 }, { 17561, 10, -4 }, { -15936, 10, -4 }, { -16471, 10, -4 }, { -3622, 10, -4 }, { 13739, 10, -4 }, { 9456, 10, -4 }, { 25899, 10, -4 }, { 9483, 10, -4 }, { -8006, 10, -4 }, { -6859, 10, -4 }, { -6767, 10, -4 }, { 3616, 10, -4 }, { -31614, 10, -4 }, { -26714, 10, -4 }, { -31625, 10, -4 }, { -342, 10, -3 }, { -7968, 10, -4 }, { -7848, 10, -4 }, { 6171, 10, -4 }, { 1649, 10, -4 }, { 6622, 10, -4 }, { -4921, 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 "0434381D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 888965, 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 { 66013, 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 { "10 15 18187651356994775915", "10411042 1 17909277880103384190", "10763959 59 18333730238684251789", "10835480 77 18336263449740825197", "11497681 19 18128532864293307255", "12236239 1 17417818326916078531", "12403259 415 18260833696263301899", "12717326 135 16299771068232521149", "12730499 353 18410865373060802986", "12769317 202 18343578555801887457", "12838862 33 18272077319733982568", "13402501 40 18335140894843405313", "13878862 14 18339906152399785444", "14117953 113 18343866598701348654", "14556957 393 17346598531259600161", "14790565 3 18197501933534714798", "15183329 4 18131067130397695677", "15320295 198 18334294262849197157", "15326921 28 15831107904379120456", "15475509 35 16950553356186503842", "15483637 11 18124321497312156753", "16079462 125 18113897131443940607", "16087824 20 18413113853534973688", "18335252 114 18342734079627592598", "20157964 124 18342176652827936223", "20715895 44 18343302608954345928", "21033648 144 18412266151597185127", "21033648 29 17822013091106654679", "21585483 110 18412258437435092405", "21859007 373 17822846481996706957", "22121540 332 17897427428907408069", "23081809 10 16917352498536338883", "23559900 14 18337954485686728099", "23845131 108 18336266837706027450", "255183 451 17557436375291361758", "3178227 256 18411146848464593474", "335352 9 18342746243586761614", "350125 39 18412269441156998944", "3882209 13 17398932896149401971", "4073 2 18116160037320938947", "484989 97 18337395920894766548", "5104073 3 18262248746353829283", "59755656 215 18410014316748307436", "6697151 62 17903057951182770751", "9995097 60 18407761439256455383" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5575, 10, -1 }, { 1973, 10, -2 }, { 367, 10, -2 }, { 128, 10, -2 }, { 3028, 10, -2 }, { 26, 10, -2 }, { -31, 10, -2 }, { -1216, 10, -2 }, { -272, 10, -2 }, { -341, 10, -2 }, { -67, 10, -2 }, { 351, 10, -2 }, { -37, 10, -2 }, { 43, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 121821, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3013, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 101, 32, 98, 31, 74, 110, 86, 56, 104, 17, 7, 35, 29, 67, 54, 85, 45, 97, 34, 64, 40, 73, 42, 109, 41, 116, 30, 46, 55, 44, 9, 20, 80, 103, 108, 83, 38, 22, 33, 26, 43, 53, 24, 96, 102, 4, 28, 65, 112, 5, 61, 13, 58, 92, 78, 88, 72, 106, 89, 60, 59, 39, 2, 69, 90, 36, 3, 91, 105, 117, 113, 50, 12, 77, 114, 81, 75, 37, 48, 93, 21, 14, 52, 23, 18, 95, 27, 70, 68, 76, 66, 62, 57, 87, 100, 6, 47, 63, 49, 51, 11, 16, 19, 8, 82, 115, 94, 10, 111, 84, 71, 79, 25, 15, 107, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.56", "11 0.27", "12 0.28", "13 0.37", "15 0.1", "17 0.09", "18 0.09", "19 0.4", "2 -0.57", "20 0.09", "21 -0.15", "22 0.09", "23 0.4", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.53", "43 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.53", "50 0.15", "51 0.15", "52 0.45", "53 0.45", "6 -0.81", "7 -0.87", "8 0.55", "9 0.27" } }, { 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 { 7, 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 { "13", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 cation", "1 7 cation", "1 7 donor", "5 1 6 8 9 12 rings", "6 15 17 18 21 24 25 rings", "6 17 18 19 20 22 23 rings", "6 20 22 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 77 } } }