* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/13/27/01/2010src0796a.mol"
Structure: 1
InChI=1/C16H13NO2/c1-19-12-8-6-11(7-9-12)10-14-13-4-2-3-5-15(13)17-16(14)18/h2-10H,1H3,(H,17,18)/b14-10+
AuxInfo=1/1/N:25,6,8,4,10,16,23,18,21,13,15,20,3,2,12,1,29,31,32/E:(6,7)(8,9)/rA:32nCCCCHCHCHCHCCHCCHCHCCHCHCHHHNHOO/rB:s1;s2;d3;s4;s4;s6;d6;s8;s8;s10;s3d10;d2;s13;s13;s15;s16;d16;s18;s18;d20;s21;d15s21;s23;;s25;s25;s25;s1s12;s29;d1;s20s25;/rC:-.4134,8.0341,4.645;.2453,6.774,4.1442;.8814,6.1744,5.3188;1.6768,5.0587,5.5454;1.8847,4.4704,4.8297;2.1656,4.8059,6.8164;2.7025,4.0371,6.9709;1.8788,5.6635,7.8655;2.2142,5.4689,8.7334;1.1074,6.8026,7.6692;.9275,7.4032,8.3837;.6151,7.0322,6.4086;.2072,6.4749,2.8407;-.1727,7.1342,2.2714;.685,5.2448,2.1819;.4386,3.9772,2.7222;-.0335,3.9009,3.5436;.8705,2.8395,2.0797;.6912,1.9868,2.4561;1.5632,2.9368,.8911;1.7856,4.1647,.3137;2.2401,4.2304,-.5182;1.3345,5.3071,.9655;1.4773,6.1546,.5612;2.6855,1.7666,-.883;2.1453,2.2163,-1.5661;2.8824,.8516,-1.1723;3.5245,2.2562,-.7552;-.1612,8.1043,5.9811;-.4527,8.7467,6.5074;-1.0869,8.8367,3.992;1.9618,1.7315,.3485;