PC-Compounds ::= { { id { id cid 5742561 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 9, 16, 12, 17, 18, 5, 6, 25, 8, 27, 7, 10, 11, 13, 10, 15, 11, 12, 23, 24, 14, 14, 26, 28, 18, 19, 17, 29, 30, 31, 32, 20, 21, 33, 22, 34, 22, 35, 36 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 5, lbottom 10, right 15, rtop 18, rbottom 19, 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 }, conformers { { x { { -46688, 10, -4 }, { -52302, 10, -4 }, { 2937, 10, -3 }, { 4291, 10, -4 }, { 17712, 10, -4 }, { 6, 10, -4 }, { -13441, 10, -4 }, { 22804, 10, -4 }, { -3693, 10, -3 }, { 11026, 10, -4 }, { -23795, 10, -4 }, { -39665, 10, -4 }, { -16206, 10, -4 }, { -29322, 10, -4 }, { 35482, 10, -4 }, { -59753, 10, -4 }, { -61359, 10, -4 }, { 38185, 10, -4 }, { 4667, 10, -3 }, { 52512, 10, -4 }, { 59264, 10, -4 }, { 62139, 10, -4 }, { 10329, 10, -4 }, { -21812, 10, -4 }, { -1569, 10, -4 }, { -843, 10, -3 }, { 23162, 10, -4 }, { -31386, 10, -4 }, { -67029, 10, -4 }, { -61237, 10, -4 }, { -5946, 10, -3 }, { -71518, 10, -4 }, { 44901, 10, -4 }, { 54838, 10, -4 }, { 67629, 10, -4 }, { 72565, 10, -4 } }, y { { 13224, 10, -4 }, { -13655, 10, -4 }, { -20057, 10, -4 }, { 19097, 10, -4 }, { 19489, 10, -4 }, { 5941, 10, -4 }, { 1134, 10, -4 }, { 6914, 10, -4 }, { 4635, 10, -4 }, { -1838, 10, -4 }, { 9333, 10, -4 }, { -8354, 10, -4 }, { -11742, 10, -4 }, { -16498, 10, -4 }, { 2941, 10, -4 }, { 88, 10, -2 }, { -5981, 10, -4 }, { -11594, 10, -4 }, { 12096, 10, -4 }, { -15435, 10, -4 }, { 7735, 10, -4 }, { -6185, 10, -4 }, { -12427, 10, -4 }, { 19408, 10, -4 }, { 26258, 10, -4 }, { -18324, 10, -4 }, { 27985, 10, -4 }, { -26554, 10, -4 }, { 14642, 10, -4 }, { 10962, 10, -4 }, { -8202, 10, -4 }, { -9262, 10, -4 }, { 22636, 10, -4 }, { -25855, 10, -4 }, { 14599, 10, -4 }, { -9018, 10, -4 } }, z { { 6537, 10, -4 }, { -2243, 10, -4 }, { 3448, 10, -4 }, { -3623, 10, -4 }, { -3626, 10, -4 }, { -2066, 10, -4 }, { -2138, 10, -4 }, { -1393, 10, -4 }, { 2199, 10, -4 }, { -523, 10, -4 }, { 2354, 10, -4 }, { -2161, 10, -4 }, { -6747, 10, -4 }, { -6777, 10, -4 }, { -87, 10, -4 }, { 2756, 10, -4 }, { 5734, 10, -4 }, { 2476, 10, -4 }, { -1055, 10, -4 }, { 3844, 10, -4 }, { 307, 10, -4 }, { 2782, 10, -4 }, { 1019, 10, -4 }, { 5949, 10, -4 }, { -7691, 10, -4 }, { -10537, 10, -4 }, { -3533, 10, -4 }, { -1034, 10, -3 }, { 8474, 10, -4 }, { -7897, 10, -4 }, { 16308, 10, -4 }, { 3324, 10, -4 }, { -292, 10, -3 }, { 5705, 10, -4 }, { -426, 10, -4 }, { 3782, 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 "00579FE100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 103604, 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 { 47388, 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 { "10299344 5 18409169909425364406", "10906281 52 18336846241968354950", "11089746 13 17417805153845069849", "11315181 36 18272373092145125185", "11524674 6 16773795904836993255", "12107183 9 17692254036521437435", "12236239 1 18413108368080384737", "12516196 113 18413106169400267496", "12596602 18 17917992801957338290", "12788726 201 17561091267256579976", "13167823 11 18411980273450645462", "13288520 33 18410011048721267773", "13533116 47 14333141728023837836", "13551218 46 18411981321465208159", "13685833 64 18187087264949253827", "14251764 18 18343586257200455727", "14341114 176 18411141337456900363", "15142383 8 17895187762381698949", "15183329 4 18410007724020935327", "15196674 1 18411135835799180918", "15461852 350 17203884168183817389", "15527383 91 18411135844436666188", "15927050 60 17695062602348605060", "17492 89 17973716988136755642", "17834072 33 18412262852550332384", "17844677 252 18408610253153216156", "17857418 61 18410572894245601711", "1813 80 17458349611038919612", "19141452 34 18412823603121990702", "19489759 90 16415481541181934027", "200 152 18341893008533973584", "20511986 3 18271230681856209418", "21267235 1 18409735032780021502", "21623969 137 18114472213846939395", "22950370 63 18408040715067518252", "23402539 116 17989201560482017013", "23522609 53 18192179094391967804", "23536379 177 18411138030353259697", "23559900 14 18200304536981535817", "23622692 88 18343863320718239621", "239999 70 18272376361068885790", "300161 21 18343578547080005748", "3004659 81 18335423452800474326", "335352 9 18411698786390925613", "345986 75 18191290607628918088", "34797466 226 16988288676692467364", "350125 39 18411981360230663941", "351380 3 18260825986506946378", "3545911 37 18342176673922990540", "3680242 22 18187075110498261970", "4073 2 18042127707989110602", "4214541 1 18412544310342055005", "4325135 7 18259706709977497780", "4340502 62 16443060613095877162", "4463277 17 18409448085461081284", "465052 167 18412829084133276102", "5104073 3 18200317735795409651", "5385378 56 17346053164554011799", "542803 24 17632859728391003664", "559249 180 18411416198764412327", "5758199 1 18337951299111170648", "67856867 119 18269555099240269197", "7226269 152 17561368357688814217" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42518, 10, -2 }, { 1617, 10, -2 }, { 182, 10, -2 }, { 72, 10, -2 }, { 65, 10, -2 }, { 11, 10, -2 }, { -1, 10, -2 }, { 195, 10, -2 }, { 267, 10, -2 }, { -46, 10, -2 }, { -8, 10, -2 }, { 2, 10, -1 }, { 5, 10, -2 }, { -88, 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 { 95334, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2222, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 3, 2, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.01", "16 0.28", "17 0.28", "18 0.54", "19 -0.15", "2 -0.36", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.4", "28 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.5", "5 -0.5", "6 0.07", "7 0.03", "8 0.1", "9 0.08" } }, { 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 { 22, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 4 5 6 8 10 rings", "6 1 2 9 12 16 17 rings", "6 15 18 19 20 21 22 rings", "6 7 9 11 12 13 14 rings" } } }, count { heavy-atom 22, 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 5 } } }