@MOLECULE 91736656 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 4.8011 -0.1251 1.1309 O.2 1 noname -0.2938 2 O2 -0.1191 7.8692 -1.4258 O.3 1 noname -0.3933 3 N1 1.2421 2.3400 0.6172 N.3 1 noname -0.0304 4 C1 5.5082 0.0987 4.0442 C.3 1 noname -0.0189 5 C2 4.1158 -0.6442 4.2174 C.3 1 noname -0.0189 6 C3 4.2264 0.6393 3.3460 C.3 1 noname 0.0337 7 C4 6.0176 0.8575 5.3130 C.3 1 noname -0.0586 8 C5 6.7409 -0.4775 3.2339 C.3 1 noname -0.0586 9 C6 3.8007 -2.0034 3.5729 C.3 1 noname -0.0586 10 C7 3.2359 -0.5151 5.4792 C.3 1 noname -0.0586 11 C8 4.0173 0.4831 1.8917 C.2 1 noname 0.1061 12 C9 2.9187 1.0133 1.2486 C.2 1 noname 0.0004 13 C10 2.3044 0.4138 0.1514 C.2 1 noname -0.0154 14 C11 2.2475 2.2066 1.5076 C.2 1 noname -0.0595 15 C12 1.2620 1.2664 -0.2223 C.2 1 noname -0.0748 16 C13 2.5557 -0.8093 -0.5281 C.2 1 noname -0.0347 17 C14 0.3611 3.4621 0.5510 C.3 1 noname -0.0550 18 C15 0.4561 0.9031 -1.3288 C.2 1 noname -0.0417 19 C16 1.1157 4.5309 -0.2434 C.3 1 noname -0.0346 20 C17 1.7458 -1.1693 -1.6180 C.2 1 noname -0.0532 21 C18 0.6951 -0.3158 -2.0114 C.2 1 noname -0.0508 22 C19 0.1713 5.6924 -0.5384 C.3 1 noname -0.0258 23 C20 0.7887 6.7849 -1.4216 C.3 1 noname 0.0514 24 C21 0.9880 6.3760 -2.8897 C.3 1 noname -0.0390 25 H1 3.8336 1.5572 3.7846 H 1 noname 0.0398 26 H2 6.9936 1.3063 5.1552 H 1 noname 0.0236 27 H3 5.3608 1.6565 5.6262 H 1 noname 0.0236 28 H4 6.1251 0.1491 6.1253 H 1 noname 0.0236 29 H5 7.5798 0.2559 3.2467 H 1 noname 0.0236 30 H6 6.6139 -0.8091 2.1982 H 1 noname 0.0236 31 H7 7.1105 -1.3265 3.8089 H 1 noname 0.0236 32 H8 2.7868 -2.3043 3.8367 H 1 noname 0.0236 33 H9 3.8845 -1.9198 2.4893 H 1 noname 0.0236 34 H10 4.5073 -2.7500 3.9354 H 1 noname 0.0236 35 H11 2.3354 -1.1170 5.3574 H 1 noname 0.0236 36 H12 2.9582 0.5291 5.6232 H 1 noname 0.0236 37 H13 3.7927 -0.8661 6.3480 H 1 noname 0.0236 38 H14 2.4822 2.8976 2.2343 H 1 noname 0.0799 39 H15 3.2979 -1.4501 -0.2475 H 1 noname 0.0629 40 H16 -0.5446 3.1816 0.0134 H 1 noname 0.0472 41 H17 0.1491 3.8894 1.5311 H 1 noname 0.0472 42 H18 -0.3087 1.5182 -1.6328 H 1 noname 0.0642 43 H19 1.4704 4.1037 -1.1814 H 1 noname 0.0283 44 H20 2.0045 4.8690 0.2895 H 1 noname 0.0283 45 H21 1.9305 -2.0538 -2.1205 H 1 noname 0.0622 46 H22 0.0951 -0.5953 -2.8017 H 1 noname 0.0623 47 H23 -0.7350 5.3128 -1.0102 H 1 noname 0.0293 48 H24 -0.1033 6.1165 0.4274 H 1 noname 0.0293 49 H25 1.7336 7.1281 -1.0008 H 1 noname 0.0597 50 H26 1.6837 5.5386 -2.9424 H 1 noname 0.0256 51 H27 0.0302 6.0801 -3.3177 H 1 noname 0.0256 52 H28 1.3914 7.2193 -3.4502 H 1 noname 0.0256 53 H29 -0.2456 8.1929 -0.5095 H 1 noname 0.2104 @BOND 1 1 11 2 2 2 23 1 3 2 53 1 4 3 14 1 5 3 15 1 6 3 17 1 7 4 5 1 8 4 6 1 9 4 7 1 10 4 8 1 11 5 6 1 12 5 9 1 13 5 10 1 14 6 11 1 15 6 25 1 16 7 26 1 17 7 27 1 18 7 28 1 19 8 29 1 20 8 30 1 21 8 31 1 22 9 32 1 23 9 33 1 24 9 34 1 25 10 35 1 26 10 36 1 27 10 37 1 28 11 12 1 29 12 13 1 30 12 14 2 31 13 15 1 32 13 16 2 33 14 38 1 34 15 18 2 35 16 20 1 36 16 39 1 37 17 19 1 38 17 40 1 39 17 41 1 40 18 21 1 41 18 42 1 42 19 22 1 43 19 43 1 44 19 44 1 45 20 21 2 46 20 45 1 47 21 46 1 48 22 23 1 49 22 47 1 50 22 48 1 51 23 24 1 52 23 49 1 53 24 50 1 54 24 51 1 55 24 52 1 @SUBSTRUCTURE 1 noname 1