PC-Compound ::= { id { id cid 3005734 }, 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 }, element { cl, s, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 16, 18, 18, 19, 19, 20 }, aid2 { 12, 17, 7, 17, 23, 5, 17, 30, 8, 9, 20, 10, 11, 9, 16, 14, 12, 21, 13, 22, 15, 15, 24, 18, 25, 26, 27, 28, 29, 19, 31, 20, 32, 33 }, order { single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 8, rtop 9, rbottom 16, parity any, type planar } }, 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 }, conformers { { x { { -62959, 10, -4 }, { -19738, 10, -4 }, { -13359, 10, -4 }, { 3848, 10, -4 }, { 12539, 10, -4 }, { 46203, 10, -4 }, { -25736, 10, -4 }, { 25262, 10, -4 }, { 34733, 10, -4 }, { -36839, 10, -4 }, { -2643, 10, -3 }, { -49021, 10, -4 }, { -38611, 10, -4 }, { 31105, 10, -4 }, { -49906, 10, -4 }, { 31124, 10, -4 }, { -9902, 10, -4 }, { 40315, 10, -4 }, { 52466, 10, -4 }, { 54905, 10, -4 }, { -36331, 10, -4 }, { -17694, 10, -4 }, { -542, 10, -3 }, { -393, 10, -2 }, { 21661, 10, -4 }, { -59331, 10, -4 }, { 42004, 10, -4 }, { 28487, 10, -4 }, { 27136, 10, -4 }, { 7502, 10, -4 }, { 38039, 10, -4 }, { 59797, 10, -4 }, { 64232, 10, -4 } }, y { { 3487, 10, -4 }, { 30427, 10, -4 }, { 3499, 10, -4 }, { 19084, 10, -4 }, { 8775, 10, -4 }, { 3265, 10, -4 }, { -34, 10, -2 }, { 11446, 10, -4 }, { 62, 10, -4 }, { 2786, 10, -4 }, { -16168, 10, -4 }, { -4007, 10, -4 }, { -22962, 10, -4 }, { -12265, 10, -4 }, { -16883, 10, -4 }, { 25348, 10, -4 }, { 16933, 10, -4 }, { -22535, 10, -4 }, { -1992, 10, -3 }, { -697, 10, -3 }, { 12492, 10, -4 }, { -20985, 10, -4 }, { -269, 10, -3 }, { -32986, 10, -4 }, { -14253, 10, -4 }, { -22298, 10, -4 }, { 25205, 10, -4 }, { 3135, 10, -3 }, { 30082, 10, -4 }, { 28505, 10, -4 }, { -32554, 10, -4 }, { -2777, 10, -3 }, { -441, 10, -3 } }, z { { 11287, 10, -4 }, { -3795, 10, -4 }, { -1341, 10, -4 }, { -2565, 10, -4 }, { -1466, 10, -4 }, { 6237, 10, -4 }, { -114, 10, -3 }, { -1425, 10, -4 }, { 175, 10, -4 }, { 4337, 10, -4 }, { -6438, 10, -4 }, { 4522, 10, -4 }, { -6252, 10, -4 }, { -4504, 10, -4 }, { -773, 10, -4 }, { -2898, 10, -4 }, { -2417, 10, -4 }, { -2764, 10, -4 }, { 347, 10, -3 }, { 775, 10, -3 }, { 9116, 10, -4 }, { -10739, 10, -4 }, { -2898, 10, -4 }, { -10376, 10, -4 }, { -9433, 10, -4 }, { -697, 10, -4 }, { -3884, 10, -4 }, { 5859, 10, -4 }, { -11922, 10, -4 }, { -3299, 10, -4 }, { -6277, 10, -4 }, { 4927, 10, -4 }, { 12668, 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 "002DDD2600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 703078, 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 { 35566, 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 { "12107183 9 18341622460645511665", "12596602 18 17060057094355064474", "12633257 1 18202009815138757149", "12760667 363 18412821365971355213", "13073987 5 18268996556576765441", "13533116 47 18412266167996319697", "13551218 46 18412266116841814207", "1420 369 18409166606294937302", "14251751 18 18411134714875896896", "14251764 18 18201722881833704091", "14251764 30 16950572116450210051", "14341114 176 18342459210236567302", "14420673 8 18338805524497594227", "15042514 8 18337111142672201173", "15196674 1 18339361967416884319", "15250474 111 18128248085442111359", "15352361 1 18410290319942113518", "15475509 84 17989213611543734449", "15537594 2 18410304622188568606", "15885798 251 18408887347431765157", "16120349 21 18198634228584369555", "17492 89 18410571752364829062", "17857418 61 18413105078241002487", "1813 80 17676490570506250805", "19141452 34 18343302578662968191", "193927 3 18114189622368206712", "19784866 135 18412542094154949777", "1979834 28 17703800197230433342", "20281475 54 18340486763369653221", "20403669 9 18410859832584652622", "20645477 70 18188205502671363416", "21267235 1 18338241471095923158", "21403212 168 18341056212652611377", "21673915 165 18412823577784846210", "22950370 63 18336269041323942973", "23559900 14 18410844473797744484", "3004659 81 18186800305230623868", "3421961 26 18339640148164488344", "351380 3 18187363224871666274", "3680242 22 18409453557038972258", "4214541 1 18411135792707226021", "5104073 3 18200038468532239315", "5207 217 10663811963230230577", "559249 180 18261952925832752345", "56633871 153 18341618096821666335", "7064713 232 17561363997706613023", "7164475 11 18334295370460175004", "79837 15 17766851524116871761", "9709674 26 18333734649699495528" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39739, 10, -2 }, { 146, 10, -1 }, { 306, 10, -2 }, { 83, 10, -2 }, { 48, 10, -2 }, { 11, 10, -1 }, { -8, 10, -2 }, { -765, 10, -2 }, { -398, 10, -2 }, { -38, 10, -2 }, { 68, 10, -2 }, { 34, 10, -2 }, { -7, 10, -2 }, { -65, 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 { 819554, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 124, 80, 36, 127, 130, 27, 138, 58, 70, 107, 90, 44, 143, 35, 71, 75, 109, 40, 135, 120, 132, 111, 37, 73, 122, 85, 49, 105, 87, 110, 22, 100, 31, 89, 43, 66, 28, 7, 139, 121, 113, 19, 39, 54, 92, 9, 53, 86, 123, 62, 20, 98, 126, 118, 101, 144, 4, 76, 119, 94, 47, 142, 103, 137, 83, 93, 81, 115, 42, 26, 133, 134, 21, 34, 99, 77, 63, 128, 112, 68, 69, 16, 131, 104, 147, 56, 13, 102, 145, 91, 136, 64, 108, 51, 148, 46, 106, 55, 25, 32, 67, 74, 59, 116, 140, 52, 114, 125, 117, 57, 78, 38, 10, 96, 72, 65, 82, 6, 141, 88, 45, 146, 97, 48, 129, 18, 84, 5, 29, 95, 61, 17, 79, 50, 23, 15, 33, 11, 8, 14, 60, 41, 12, 24, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.06", "17 0.5", "18 -0.15", "19 -0.15", "2 -0.38", "20 0.16", "21 0.15", "22 0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "3 -0.55", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "4 -0.37", "5 -0.51", "6 -0.62", "7 0.12", "8 0.3", "9 0.4" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 6 9 14 18 19 20 rings", "6 7 10 11 12 13 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } }