PC-Compounds ::= { { id { id cid 54061137 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 6, 9, 11, 21, 22, 23, 22, 7, 9, 7, 15, 16, 10, 12, 14, 13, 11, 25, 17, 13, 26, 27, 18, 28, 19, 29, 20, 30, 18, 31, 32, 20, 33, 34, 22, 35, 36, 24, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, double, single, double, double, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 26, right 13, rtop 9, rbottom 27, 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, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 48221, 10, -4 }, { -3783, 10, -3 }, { -71123, 10, -4 }, { -55137, 10, -4 }, { 37583, 10, -4 }, { 58888, 10, -4 }, { 51336, 10, -4 }, { -3577, 10, -4 }, { 34844, 10, -4 }, { -14439, 10, -4 }, { -27229, 10, -4 }, { 9937, 10, -4 }, { 21883, 10, -4 }, { -5506, 10, -4 }, { 72928, 10, -4 }, { 58099, 10, -4 }, { -29158, 10, -4 }, { -18296, 10, -4 }, { 79373, 10, -4 }, { 72074, 10, -4 }, { -50541, 10, -4 }, { -58869, 10, -4 }, { -80216, 10, -4 }, { -93244, 10, -4 }, { -1306, 10, -3 }, { 10243, 10, -4 }, { 21393, 10, -4 }, { 2626, 10, -4 }, { 78691, 10, -4 }, { 52497, 10, -4 }, { -38904, 10, -4 }, { -19797, 10, -4 }, { 90235, 10, -4 }, { 7726, 10, -3 }, { -55592, 10, -4 }, { -49601, 10, -4 }, { -75883, 10, -4 }, { -82037, 10, -4 }, { -100445, 10, -4 }, { -91558, 10, -4 }, { -9761, 10, -3 } }, y { { 15893, 10, -4 }, { 146, 10, -4 }, { -6225, 10, -4 }, { -20301, 10, -4 }, { -7602, 10, -4 }, { 2349, 10, -4 }, { -9418, 10, -4 }, { 9857, 10, -4 }, { 5235, 10, -4 }, { 2127, 10, -4 }, { 7684, 10, -4 }, { 399, 10, -3 }, { 10864, 10, -4 }, { 23145, 10, -4 }, { 2149, 10, -4 }, { -21808, 10, -4 }, { 20972, 10, -4 }, { 28702, 10, -4 }, { -10245, 10, -4 }, { -2208, 10, -3 }, { 3289, 10, -4 }, { -9247, 10, -4 }, { -1722, 10, -3 }, { -12257, 10, -4 }, { -8243, 10, -4 }, { -6893, 10, -4 }, { 21726, 10, -4 }, { 29467, 10, -4 }, { 11349, 10, -4 }, { -31115, 10, -4 }, { 25749, 10, -4 }, { 39053, 10, -4 }, { -10623, 10, -4 }, { -31628, 10, -4 }, { 10632, 10, -4 }, { 6852, 10, -4 }, { -24887, 10, -4 }, { -21487, 10, -4 }, { -20425, 10, -4 }, { -7795, 10, -4 }, { -4451, 10, -4 } }, z { { -343, 10, -4 }, { 8585, 10, -4 }, { -2817, 10, -4 }, { 6076, 10, -4 }, { -528, 10, -4 }, { -574, 10, -4 }, { -652, 10, -4 }, { 149, 10, -4 }, { -362, 10, -4 }, { 4255, 10, -4 }, { 4578, 10, -4 }, { -194, 10, -4 }, { -203, 10, -4 }, { -3633, 10, -4 }, { -678, 10, -4 }, { -842, 10, -4 }, { 796, 10, -4 }, { -3312, 10, -4 }, { -866, 10, -4 }, { -947, 10, -4 }, { 2915, 10, -4 }, { 2392, 10, -4 }, { -3947, 10, -4 }, { -9848, 10, -4 }, { 7237, 10, -4 }, { -294, 10, -4 }, { 183, 10, -4 }, { -707, 10, -3 }, { -615, 10, -4 }, { -907, 10, -4 }, { 1151, 10, -4 }, { -6243, 10, -4 }, { -949, 10, -4 }, { -1093, 10, -4 }, { 9274, 10, -4 }, { -7418, 10, -4 }, { -10465, 10, -4 }, { 598, 10, -3 }, { -10853, 10, -4 }, { -19705, 10, -4 }, { -3531, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0338E85100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 598248, 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 { 30526, 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 11600009856051173583", "10299344 5 18272655644630885506", "10391435 84 18189049952965241323", "10411042 1 18411138061220643785", "10595046 47 18261679178087905896", "106641 1 17418089940890132976", "11408170 108 17846225432367579943", "11524674 6 16702301256489128783", "11672396 167 18190454970766979682", "12592606 108 18339920515693848927", "12760667 363 18335708234612047713", "13248334 5 17979071910217205953", "13631057 29 18409448050901058569", "13668630 136 18113619006214835539", "13673619 4 18202283606197994721", "13685833 64 18412547592081970256", "13740195 50 10231745709590163549", "13862211 1 18411704300880805473", "13885169 127 18410855426544364161", "14178184 131 18058168509118942031", "14216079 64 18410573993746673479", "14251764 18 18273219698860341674", "14556957 393 15936987231694791366", "14931854 50 17603579721385993603", "15183329 4 14056717946090412789", "15188451 53 18334857208190516004", "15198563 99 17313095316401571477", "15690457 1 18201998845898148519", "16126227 98 9151172061126171037", "1768 124 18131635560734993294", "17844677 252 18337118865571850048", "18603816 31 17632286931196360271", "2026 5 18341049614476140535", "20281389 69 10952057740401182963", "21130935 74 18200313192121287402", "21197605 99 18343022169202767702", "21267235 1 18409733958320863680", "21307412 95 17894635889987723731", "21585482 111 9438866971021830875", "21623969 137 17846221012687430822", "22224240 67 11743844668926086901", "232437 2 18413389857166168463", "23389318 12 18260555549933692956", "23522609 53 18124350222106348752", "23559900 14 18187649162288132184", "3004659 81 17822008739534715561", "3627633 1 18337110060277632877", "3633792 109 17094962151629857925", "3711267 37 7925638847287292039", "439807 62 18410856568234998920", "5470011 282 17458634453022232558", "5718773 13 18410856546828961602", "5758199 1 9799697004627200317", "59682541 35 17418089944557787850", "5969126 39 18410288104272200365", "6081469 158 17894345579503454415", "6138700 20 18407760348641100787", "9953998 17 12607403313436857253", "9996256 80 18410295774977646104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47517, 10, -2 }, { 2744, 10, -2 }, { 255, 10, -2 }, { 73, 10, -2 }, { 2036, 10, -2 }, { 42, 10, -2 }, { 2, 10, -2 }, { -2243, 10, -2 }, { 387, 10, -2 }, { 45, 10, -2 }, { 24, 10, -2 }, { 61, 10, -2 }, { -4, 10, -2 }, { -33, 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 { 1006126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2671, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 38, 44, 94, 53, 17, 41, 121, 124, 82, 84, 100, 22, 57, 75, 25, 42, 37, 62, 60, 26, 64, 74, 61, 21, 31, 30, 48, 27, 119, 11, 83, 36, 91, 29, 68, 66, 87, 8, 59, 118, 76, 54, 67, 93, 88, 117, 19, 55, 99, 81, 86, 6, 95, 40, 32, 52, 77, 98, 105, 96, 108, 72, 33, 65, 80, 111, 90, 79, 63, 58, 23, 18, 120, 50, 97, 116, 122, 85, 78, 10, 102, 71, 115, 101, 28, 12, 46, 20, 106, 110, 112, 92, 107, 69, 34, 49, 51, 114, 14, 1, 73, 39, 35, 43, 7, 103, 9, 4, 5, 45, 109, 13, 113, 104, 15, 70, 3, 24, 16, 123, 47, 89, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.15", "11 0.08", "12 -0.18", "13 -0.11", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.34", "22 0.66", "23 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 0.04", "7 0.23", "8 0.03", "9 0.33" } }, { 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 { "6", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 6 7 9 rings", "6 6 7 15 16 19 20 rings", "6 8 10 11 14 17 18 rings" } } }, count { heavy-atom 24, 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 1 } } }