PC-Compound ::= { id { id cid 5565601 }, 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 }, element { 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, 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, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 10, 16, 15, 23, 22, 5, 22, 44, 21, 7, 8, 9, 13, 26, 27, 11, 28, 12, 29, 11, 12, 30, 31, 32, 33, 34, 15, 17, 21, 18, 22, 35, 36, 19, 37, 20, 38, 20, 39, 40, 41, 24, 42, 43, 25, 45, 46, 47 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 21, rtop 14, rbottom 41, parity same, 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, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -1975, 10, -3 }, { 35324, 10, -4 }, { 962, 10, -4 }, { 15997, 10, -4 }, { 2659, 10, -3 }, { -53153, 10, -4 }, { -65116, 10, -4 }, { -41881, 10, -4 }, { -53238, 10, -4 }, { -30778, 10, -4 }, { -30692, 10, -4 }, { -4205, 10, -3 }, { -64585, 10, -4 }, { 38748, 10, -4 }, { 37454, 10, -4 }, { -7153, 10, -4 }, { 4094, 10, -3 }, { 3835, 10, -3 }, { 41838, 10, -4 }, { 40543, 10, -4 }, { 37846, 10, -4 }, { 3454, 10, -4 }, { 23359, 10, -4 }, { 19328, 10, -4 }, { 7664, 10, -4 }, { -66024, 10, -4 }, { -74244, 10, -4 }, { -41709, 10, -4 }, { -61952, 10, -4 }, { -22213, 10, -4 }, { -42166, 10, -4 }, { -558, 10, -2 }, { -73513, 10, -4 }, { -64127, 10, -4 }, { -6825, 10, -4 }, { -4683, 10, -4 }, { 41967, 10, -4 }, { 37453, 10, -4 }, { 43549, 10, -4 }, { 41262, 10, -4 }, { 47166, 10, -4 }, { 15355, 10, -4 }, { 25328, 10, -4 }, { 17104, 10, -4 }, { 26348, 10, -4 }, { 5313, 10, -4 }, { 313, 10, -4 } }, y { { -18976, 10, -4 }, { 13174, 10, -4 }, { -29341, 10, -4 }, { -14744, 10, -4 }, { -19895, 10, -4 }, { 5652, 10, -4 }, { 14466, 10, -4 }, { 8046, 10, -4 }, { -499, 10, -3 }, { -10847, 10, -4 }, { -204, 10, -4 }, { -13239, 10, -4 }, { 26374, 10, -4 }, { -3097, 10, -4 }, { 10149, 10, -4 }, { -13152, 10, -4 }, { -5982, 10, -4 }, { 2051, 10, -3 }, { 438, 10, -3 }, { 17625, 10, -4 }, { -14193, 10, -4 }, { -201, 10, -2 }, { 20264, 10, -4 }, { 16902, 10, -4 }, { 11217, 10, -4 }, { 18102, 10, -4 }, { 8682, 10, -4 }, { 16281, 10, -4 }, { -695, 10, -3 }, { 183, 10, -3 }, { -21509, 10, -4 }, { 32618, 10, -4 }, { 32587, 10, -4 }, { 23074, 10, -4 }, { -2548, 10, -4 }, { -14301, 10, -4 }, { -16265, 10, -4 }, { 30883, 10, -4 }, { 2134, 10, -4 }, { 25692, 10, -4 }, { -17547, 10, -4 }, { 17763, 10, -4 }, { 31023, 10, -4 }, { -709, 10, -3 }, { 19298, 10, -4 }, { 9035, 10, -4 }, { 863, 10, -3 } }, z { { 209, 10, -3 }, { -12706, 10, -4 }, { -11246, 10, -4 }, { -1265, 10, -4 }, { -7911, 10, -4 }, { 5549, 10, -4 }, { 6804, 10, -4 }, { 1341, 10, -3 }, { -3468, 10, -4 }, { 3235, 10, -4 }, { 12252, 10, -4 }, { -4626, 10, -4 }, { -2734, 10, -4 }, { 4587, 10, -4 }, { 412, 10, -4 }, { 4692, 10, -4 }, { 18057, 10, -4 }, { 9709, 10, -4 }, { 27352, 10, -4 }, { 23179, 10, -4 }, { -5068, 10, -4 }, { -3547, 10, -4 }, { -15855, 10, -4 }, { -29828, 10, -4 }, { -33076, 10, -4 }, { 17116, 10, -4 }, { 4896, 10, -4 }, { 20501, 10, -4 }, { -966, 10, -3 }, { 18726, 10, -4 }, { -11671, 10, -4 }, { -787, 10, -4 }, { -1519, 10, -4 }, { -13167, 10, -4 }, { 1854, 10, -4 }, { 15306, 10, -4 }, { 21425, 10, -4 }, { 6603, 10, -4 }, { 37839, 10, -4 }, { 30415, 10, -4 }, { -9891, 10, -4 }, { -8769, 10, -4 }, { -15191, 10, -4 }, { 5264, 10, -4 }, { -37771, 10, -4 }, { -43436, 10, -4 }, { -25534, 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 "0054ECA100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 835629, 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 { 45684, 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 { "10190108 129 17240472603968578080", "10382601 240 17170392073265266156", "10674148 151 17898023554497102812", "10928967 22 9079122129009855521", "11069576 57 12606865591251719884", "12422481 6 17968371256801288285", "12633257 1 17168136901158402674", "13561361 72 18115583725930247621", "13965767 371 18264469832914265938", "14528608 73 17918272052315231435", "14848178 96 18059859475616367306", "15419009 47 14400452631459193064", "15849732 13 15841554042827371854", "20715895 44 18343015554335115587", "21033648 29 18411132545870147634", "21304253 335 18411702075876749847", "21304303 282 15192429994312122438", "22149856 69 18198647556797200979", "235170 7 15554457305285011361", "23559900 14 17916589717762794951", "238 59 14260530074809976142", "24941158 1 17129864911424488765", "341906 21 18200599223129572266", "3472631 163 17489303118150091377", "34797466 226 16486978431655681587", "474 4 18260275173915104923", "513532 50 17489596666680778684", "5283268 108 17603860092498015420", "57724786 102 17386303080847497077", "58260988 393 16555343972869051774", "7064713 232 18411133675393636559", "8509985 295 16877661270659659711", "960060 61 12031794677189794091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48692, 10, -2 }, { 1467, 10, -2 }, { 283, 10, -2 }, { 259, 10, -2 }, { 2092, 10, -2 }, { 28, 10, -2 }, { 56, 10, -2 }, { 676, 10, -2 }, { -706, 10, -2 }, { -3, 10, -2 }, { 136, 10, -2 }, { -365, 10, -2 }, { 154, 10, -2 }, { -73, 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 { 1015275, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2754, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 36, 76, 62, 25, 68, 75, 45, 20, 72, 60, 54, 73, 28, 48, 4, 69, 42, 40, 16, 19, 9, 31, 63, 50, 17, 3, 12, 13, 74, 29, 49, 10, 51, 67, 32, 5, 70, 22, 53, 8, 34, 14, 56, 27, 46, 37, 33, 44, 41, 71, 61, 23, 52, 55, 66, 47, 21, 15, 30, 59, 26, 35, 43, 65, 58, 2, 11, 39, 7, 24, 57, 6, 18, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "14 0.09", "15 0.08", "16 0.34", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.3", "22 0.57", "23 0.42", "24 -0.29", "25 -0.3", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.37", "40 0.15", "41 0.06", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.51", "6 -0.14", "7 0.14", "8 -0.15", "9 -0.15" } }, { 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 { 1, 10, 1 } }, { 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 { "9", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 14 15 17 18 19 20 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }