PC-Compound ::= { id { id cid 32293 }, 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 }, element { i, i, i, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 16, 17, 18, 19, 20, 20, 20 }, aid2 { 13, 16, 17, 9, 11, 15, 29, 15, 19, 14, 19, 28, 10, 15, 21, 12, 22, 23, 13, 16, 24, 25, 26, 14, 17, 18, 18, 27, 20, 30, 31, 32 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 15, below 21, 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 }, conformers { { x { { 1777, 10, -4 }, { -18875, 10, -4 }, { 39966, 10, -4 }, { -18131, 10, -4 }, { -27027, 10, -4 }, { -30707, 10, -4 }, { 32446, 10, -4 }, { 29351, 10, -4 }, { -24813, 10, -4 }, { -37315, 10, -4 }, { -5294, 10, -4 }, { -47161, 10, -4 }, { 5444, 10, -4 }, { 18469, 10, -4 }, { -2796, 10, -3 }, { -3108, 10, -4 }, { 20705, 10, -4 }, { 9917, 10, -4 }, { 35429, 10, -4 }, { 46886, 10, -4 }, { -18267, 10, -4 }, { -42623, 10, -4 }, { -35322, 10, -4 }, { -55895, 10, -4 }, { -42661, 10, -4 }, { -5076, 10, -3 }, { 11648, 10, -4 }, { 32366, 10, -4 }, { -28899, 10, -4 }, { 53892, 10, -4 }, { 52186, 10, -4 }, { 43035, 10, -4 } }, y { { 21493, 10, -4 }, { -33915, 10, -4 }, { -24133, 10, -4 }, { -2806, 10, -4 }, { 24569, 10, -4 }, { 21924, 10, -4 }, { 15006, 10, -4 }, { 5508, 10, -4 }, { 2643, 10, -4 }, { -5652, 10, -4 }, { -7234, 10, -4 }, { -6319, 10, -4 }, { 1437, 10, -4 }, { -3146, 10, -4 }, { 17197, 10, -4 }, { -20452, 10, -4 }, { -16381, 10, -4 }, { -25034, 10, -4 }, { 13748, 10, -4 }, { 21547, 10, -4 }, { 2302, 10, -4 }, { -614, 10, -4 }, { -15488, 10, -4 }, { -12269, 10, -4 }, { -11014, 10, -4 }, { 3615, 10, -4 }, { -3536, 10, -3 }, { 652, 10, -3 }, { 34058, 10, -4 }, { 14749, 10, -4 }, { 2694, 10, -3 }, { 28742, 10, -4 } }, z { { -11939, 10, -4 }, { 236, 10, -3 }, { 2808, 10, -4 }, { -6263, 10, -4 }, { 13635, 10, -4 }, { -8656, 10, -4 }, { 15372, 10, -4 }, { -5966, 10, -4 }, { 5005, 10, -4 }, { 7984, 10, -4 }, { -4325, 10, -4 }, { -3641, 10, -4 }, { -6148, 10, -4 }, { -4168, 10, -4 }, { 2282, 10, -4 }, { -539, 10, -4 }, { -375, 10, -4 }, { 144, 10, -3 }, { 354, 10, -3 }, { -2407, 10, -4 }, { 13837, 10, -4 }, { 16194, 10, -4 }, { 12001, 10, -4 }, { -774, 10, -4 }, { -12439, 10, -4 }, { -6472, 10, -4 }, { 4401, 10, -4 }, { -15633, 10, -4 }, { 11999, 10, -4 }, { -7339, 10, -4 }, { 5493, 10, -4 }, { -9685, 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 "00007E2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 899395, 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 { 55883, 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 { "10366900 7 18129096886848393993", "10967382 1 18335987540261021583", "11680986 33 18335427910212221083", "12403259 226 18264483980066994998", "12403260 363 18341324492461659939", "12633257 1 18123191190810247992", "12788726 201 17542806642553433694", "13140716 1 18335423417881989002", "14081887 123 18268987759814057739", "14178342 30 18263921219276932818", "14223421 5 18409453557233572615", "14787075 74 18058164106312440353", "14790565 3 18192725445050170228", "15196674 1 18409449150539130765", "15442244 35 18409450250182978022", "16945 1 18263092152917613055", "17804303 29 18264212405116820542", "18186145 218 18270689657790007580", "19591789 44 18263927644368705222", "20510252 161 17980483682945472168", "21524375 3 18342176674181706870", "2334 1 18335710386327287839", "23402539 116 18196647612767857215", "23557571 272 17912939557905992118", "23558518 356 18260833743107639234", "23559900 14 18264763251392984892", "2748010 2 18189906326837190951", "3286 77 18339641144501780086", "34934 24 18336260258068668287", "350125 39 18338239262723136231", "5104073 3 18336274453151405403", "7808743 9 18265899249364656480", "81228 2 18116154552642309514", "84936 182 18200593583974805928" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41894, 10, -2 }, { 817, 10, -2 }, { 398, 10, -2 }, { 106, 10, -2 }, { 126, 10, -2 }, { 127, 10, -2 }, { -15, 10, -2 }, { -172, 10, -2 }, { -138, 10, -2 }, { 45, 10, -2 }, { -9, 10, -2 }, { -6, 10, -2 }, { -54, 10, -2 }, { -8, 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 { 800168, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2641, 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, 14, 10, 15, 12, 18, 23, 22, 20, 13, 4, 8, 11, 5, 17, 21, 9, 2, 16, 19, 6, 7, 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 { "21", "1 -0.08", "11 0.08", "13 0.08", "14 0.12", "15 0.66", "16 0.08", "17 0.08", "18 -0.15", "19 0.57", "2 -0.08", "20 0.06", "27 0.15", "28 0.37", "29 0.5", "3 -0.08", "4 -0.36", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.55", "9 0.34" } }, { 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 { 6, 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 { "11", "1 1 hydrophobe", "1 12 hydrophobe", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 5 6 15 anion", "6 11 13 14 16 17 18 rings" } } }, count { heavy-atom 20, 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 2 } }