PC-Compounds ::= { { id { id cid 70602995 }, 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, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 52, 16, 17, 16, 23, 6, 7, 30, 31, 8, 32, 33, 9, 34, 35, 10, 36, 37, 11, 38, 39, 12, 40, 41, 13, 42, 43, 14, 44, 45, 16, 46, 15, 47, 48, 49, 50, 51, 18, 19, 21, 53, 22, 54, 21, 22, 23, 55, 56, 24, 25, 26, 27, 57, 28, 58, 29, 59, 29, 60, 61 }, order { single, single, 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, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 11, bottom 16, below 46, 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, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -17568, 10, -4 }, { -1845, 10, -4 }, { 6907, 10, -4 }, { 53212, 10, -4 }, { -62404, 10, -4 }, { -70859, 10, -4 }, { -47847, 10, -4 }, { -72033, 10, -4 }, { -39686, 10, -4 }, { -80217, 10, -4 }, { -24985, 10, -4 }, { -81445, 10, -4 }, { -17094, 10, -4 }, { -90231, 10, -4 }, { -9162, 10, -3 }, { -2535, 10, -4 }, { 11244, 10, -4 }, { 17011, 10, -4 }, { 18551, 10, -4 }, { 3739, 10, -3 }, { 30084, 10, -4 }, { 31624, 10, -4 }, { 51023, 10, -4 }, { 6285, 10, -3 }, { 75714, 10, -4 }, { 61023, 10, -4 }, { 86752, 10, -4 }, { 7206, 10, -3 }, { 84925, 10, -4 }, { -66912, 10, -4 }, { -626, 10, -2 }, { -80883, 10, -4 }, { -66694, 10, -4 }, { -47296, 10, -4 }, { -42926, 10, -4 }, { -767, 10, -2 }, { -6214, 10, -3 }, { -44113, 10, -4 }, { -40355, 10, -4 }, { -75653, 10, -4 }, { -9027, 10, -3 }, { -24435, 10, -4 }, { -20502, 10, -4 }, { -85454, 10, -4 }, { -71398, 10, -4 }, { -21323, 10, -4 }, { -100219, 10, -4 }, { -86055, 10, -4 }, { -8185, 10, -3 }, { -97971, 10, -4 }, { -96148, 10, -4 }, { -13368, 10, -4 }, { 11364, 10, -4 }, { 14111, 10, -4 }, { 34476, 10, -4 }, { 37224, 10, -4 }, { 77418, 10, -4 }, { 51178, 10, -4 }, { 9677, 10, -3 }, { 70643, 10, -4 }, { 93519, 10, -4 } }, y { { 32247, 10, -4 }, { 1295, 10, -4 }, { 2249, 10, -3 }, { -28461, 10, -4 }, { 24006, 10, -4 }, { 16144, 10, -4 }, { 19296, 10, -4 }, { 143, 10, -3 }, { 20802, 10, -4 }, { -6503, 10, -4 }, { 1679, 10, -3 }, { -21385, 10, -4 }, { 1859, 10, -3 }, { -29661, 10, -4 }, { -4421, 10, -3 }, { 14774, 10, -4 }, { -3153, 10, -4 }, { -2429, 10, -4 }, { -8319, 10, -4 }, { -12036, 10, -4 }, { -6871, 10, -4 }, { -1276, 10, -3 }, { -16661, 10, -4 }, { -7653, 10, -4 }, { -12619, 10, -4 }, { 5729, 10, -4 }, { -4202, 10, -4 }, { 14147, 10, -4 }, { 9181, 10, -4 }, { 23272, 10, -4 }, { 34617, 10, -4 }, { 20584, 10, -4 }, { 17022, 10, -4 }, { 8944, 10, -4 }, { 2526, 10, -3 }, { 659, 10, -4 }, { -3204, 10, -4 }, { 14616, 10, -4 }, { 3122, 10, -3 }, { -5517, 10, -4 }, { -2166, 10, -4 }, { 6383, 10, -4 }, { 22975, 10, -4 }, { -22293, 10, -4 }, { -25793, 10, -4 }, { 12581, 10, -4 }, { -25165, 10, -4 }, { -29243, 10, -4 }, { -49136, 10, -4 }, { -49624, 10, -4 }, { -44992, 10, -4 }, { 32962, 10, -4 }, { 1582, 10, -4 }, { -8912, 10, -4 }, { -6259, 10, -4 }, { -16768, 10, -4 }, { -23, 10, -1 }, { 9972, 10, -4 }, { -8065, 10, -4 }, { 24569, 10, -4 }, { 15735, 10, -4 } }, z { { 1357, 10, -3 }, { 4338, 10, -4 }, { 8897, 10, -4 }, { -68, 10, -2 }, { -13822, 10, -4 }, { -3783, 10, -4 }, { -14552, 10, -4 }, { -7854, 10, -4 }, { -1671, 10, -4 }, { 2354, 10, -4 }, { -3281, 10, -4 }, { -106, 10, -3 }, { 9705, 10, -4 }, { 8352, 10, -4 }, { 4154, 10, -4 }, { 7781, 10, -4 }, { 2351, 10, -4 }, { -1033, 10, -3 }, { 1305, 10, -3 }, { -1609, 10, -4 }, { -1231, 10, -3 }, { 11071, 10, -4 }, { -3677, 10, -4 }, { -2188, 10, -4 }, { -4293, 10, -4 }, { 1292, 10, -4 }, { -2917, 10, -4 }, { 2668, 10, -4 }, { 564, 10, -4 }, { -23793, 10, -4 }, { -11056, 10, -4 }, { -3421, 10, -4 }, { 6308, 10, -4 }, { -18081, 10, -4 }, { -22353, 10, -4 }, { -17745, 10, -4 }, { -8538, 10, -4 }, { 6218, 10, -4 }, { 1683, 10, -4 }, { 12281, 10, -4 }, { 305, 10, -3 }, { -6688, 10, -4 }, { -11165, 10, -4 }, { -11238, 10, -4 }, { -1304, 10, -4 }, { 17828, 10, -4 }, { 8848, 10, -4 }, { 1848, 10, -3 }, { 3873, 10, -4 }, { 11233, 10, -4 }, { -5781, 10, -4 }, { 22313, 10, -4 }, { -18702, 10, -4 }, { 22949, 10, -4 }, { -22234, 10, -4 }, { 19481, 10, -4 }, { -7015, 10, -4 }, { 3012, 10, -4 }, { -4556, 10, -4 }, { 5378, 10, -4 }, { 1635, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043550F300000018" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 61472, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35529, 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 { "10595046 47 17915176819999100808", "10674148 151 12031779258942672804", "117089 54 18335703897502505299", "11828042 226 18200875210025413320", "12373685 5 15791730789230480720", "13165053 68 18189900992392727551", "1361 4 18261670364541039467", "14142895 15 18408886261269321740", "14347424 109 11314323737221959630", "14671636 106 18408604794988072775", "150020 25 18410289181601966740", "15142383 8 8286192864866791324", "15301273 46 11095876069059647972", "15461852 350 18259989253530665901", "15538507 19 18342744057427490947", "16067689 302 18272653484357820156", "18335252 98 18342176656822392230", "20157964 124 18340205177641184108", "20554085 129 16443347534075931536", "21049683 271 18344143696305661792", "21150785 3 18200869587558995436", "21196832 93 18334859433379376611", "21403212 168 11241973668169049344", "21585481 151 18337677512574676795", "21591340 7 11819286546563893969", "21792938 79 16916779751973448314", "21796203 349 17203328953413865233", "21867126 195 18270397330486923559", "22149856 69 16271648858838217882", "23424782 7 18410572894367109409", "23522609 53 17202780197995211152", "23729398 52 18127690637421690865", "2747138 104 17917421013009006601", "3525247 94 18187639164627666850", "395649 100 17676210191231581659", "4325135 7 17988637451003717212", "437795 163 18334009484931567027", "44280117 145 18260268539050404853", "4461854 278 17275103955456526031", "484989 97 18411701006577625249", "54039377 194 18343581863580690183", "54583773 228 18336270132193109908", "6086070 43 14201691883045097501", "636775 8 18412831274424146295", "9980921 7 18187369874705289964", "999808 66 18272087185299904095" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57333, 10, -2 }, { 3319, 10, -2 }, { 376, 10, -2 }, { 117, 10, -2 }, { 2568, 10, -2 }, { 198, 10, -2 }, { -1, 10, -2 }, { 2146, 10, -2 }, { -323, 10, -2 }, { 1106, 10, -2 }, { 45, 10, -2 }, { 52, 10, -2 }, { -35, 10, -2 }, { 295, 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 { 1171914, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 24, 25, 66, 42, 34, 12, 20, 59, 46, 41, 51, 50, 29, 9, 43, 3, 63, 53, 52, 19, 69, 82, 49, 83, 16, 30, 26, 67, 38, 78, 17, 27, 10, 6, 62, 45, 18, 84, 65, 37, 39, 47, 1, 23, 44, 32, 81, 71, 75, 64, 54, 57, 60, 2, 76, 74, 33, 35, 72, 80, 70, 79, 22, 56, 4, 68, 55, 28, 7, 15, 40, 21, 13, 5, 31, 48, 58, 11, 73, 8, 36, 14, 61, 77 } } } } }, 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 -0.68", "13 0.34", "16 0.66", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.23", "20 0.09", "21 -0.15", "22 -0.15", "23 0.4", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.57", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 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 { 14, 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 1 donor", "1 15 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 17 18 19 20 21 22 rings", "6 24 25 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 1 } } }