@MOLECULE DB03917 57 57 1 SMALL USER_CHARGES @ATOM 1 O1 -10.9814 1.8310 1.7748 O.2 1 noname -0.2989 2 C1 -10.0709 1.6679 2.6218 C.2 1 noname 0.0151 3 N1 -10.4926 1.6354 3.9200 N.3 1 noname -0.0806 4 C2 -8.8420 1.5650 1.9580 C.2 1 noname 0.0263 5 C3 -9.8214 1.4760 5.1577 C.3 1 noname 0.0001 6 C4 -7.5498 1.3953 2.2565 C.2 1 noname -0.0245 7 C5 -10.8386 1.5247 6.2995 C.3 1 noname -0.0522 8 C6 -6.7216 1.3575 1.1637 C.2 1 noname -0.0521 9 C7 -7.0845 1.2458 3.6349 C.3 1 noname -0.0396 10 C8 -5.4153 1.2116 1.3586 C.2 1 noname -0.0588 11 C9 -4.2284 1.0815 0.7570 C.2 1 noname -0.0577 12 C10 -3.1398 0.8904 1.5334 C.2 1 noname -0.0559 13 C11 -2.0158 0.7156 0.8163 C.2 1 noname -0.0561 14 C12 -3.0938 0.8210 3.0007 C.3 1 noname -0.0398 15 C13 -0.7322 0.8551 1.1978 C.2 1 noname -0.0550 16 C14 0.3327 0.6205 0.3923 C.2 1 noname -0.0556 17 C15 1.3695 -0.1938 0.7780 C.2 1 noname -0.0611 18 C16 0.3240 1.3296 -0.9072 C.3 1 noname -0.0103 19 C17 2.5655 -0.4317 -0.0463 C.3 1 noname -0.0316 20 C18 1.4256 -0.9403 2.0173 C.3 1 noname -0.0433 21 C19 1.3840 0.8277 -1.9302 C.3 1 noname -0.0437 22 C20 0.5133 2.8294 -0.6710 C.3 1 noname -0.0558 23 C21 -1.0824 1.2791 -1.5075 C.3 1 noname -0.0558 24 C22 2.7429 0.5560 -1.2352 C.3 1 noname -0.0487 25 H1 -11.4944 1.7517 3.9755 H 1 noname 0.1312 26 H2 -8.9134 1.6403 0.8730 H 1 noname 0.0677 27 H3 -9.3933 0.4740 5.1285 H 1 noname 0.0430 28 H4 -9.1694 2.3448 5.2481 H 1 noname 0.0430 29 H5 -11.1020 0.5092 6.5951 H 1 noname 0.0243 30 H6 -10.4048 2.0499 7.1504 H 1 noname 0.0243 31 H7 -11.7338 2.0499 5.9664 H 1 noname 0.0243 32 H8 -7.1000 1.4430 0.1451 H 1 noname 0.0625 33 H9 -7.0025 0.1864 3.8778 H 1 noname 0.0279 34 H10 -6.1089 1.7198 3.7424 H 1 noname 0.0279 35 H11 -7.7954 1.7198 4.3117 H 1 noname 0.0279 36 H12 -5.2536 1.1902 2.4363 H 1 noname 0.0622 37 H13 -4.1509 1.1296 -0.3292 H 1 noname 0.0625 38 H14 -2.1665 0.4186 -0.2216 H 1 noname 0.0625 39 H15 -3.0839 -0.2226 3.3150 H 1 noname 0.0279 40 H16 -2.1921 1.3172 3.3597 H 1 noname 0.0279 41 H17 -3.9712 1.3172 3.4156 H 1 noname 0.0279 42 H18 -0.5435 1.1777 2.2218 H 1 noname 0.0625 43 H19 3.4028 -0.2614 0.6305 H 1 noname 0.0312 44 H20 2.4073 -1.4192 -0.4799 H 1 noname 0.0312 45 H21 1.4158 -2.0082 1.7991 H 1 noname 0.0276 46 H22 2.3408 -0.6874 2.5527 H 1 noname 0.0276 47 H23 0.5626 -0.6874 2.6333 H 1 noname 0.0276 48 H24 1.0286 -0.1351 -2.2974 H 1 noname 0.0275 49 H25 1.5541 1.6479 -2.6277 H 1 noname 0.0275 50 H26 0.5384 3.0282 0.4005 H 1 noname 0.0239 51 H27 1.4512 3.1528 -1.1225 H 1 noname 0.0239 52 H28 -0.3147 3.3757 -1.1225 H 1 noname 0.0239 53 H29 -1.8193 1.2526 -0.7048 H 1 noname 0.0239 54 H30 -1.2468 2.1637 -2.1227 H 1 noname 0.0239 55 H31 -1.1829 0.3849 -2.1227 H 1 noname 0.0239 56 H32 3.0652 1.5046 -0.8059 H 1 noname 0.0270 57 H33 3.3692 0.0493 -1.9695 H 1 noname 0.0270 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 8 10 2 10 10 11 1 11 11 12 2 12 12 13 1 13 12 14 1 14 13 15 2 15 15 16 1 16 16 17 2 17 16 18 1 18 17 19 1 19 17 20 1 20 18 21 1 21 18 22 1 22 18 23 1 23 19 24 1 24 21 24 1 25 3 25 1 26 4 26 1 27 5 27 1 28 5 28 1 29 7 29 1 30 7 30 1 31 7 31 1 32 8 32 1 33 9 33 1 34 9 34 1 35 9 35 1 36 10 36 1 37 11 37 1 38 13 38 1 39 14 39 1 40 14 40 1 41 14 41 1 42 15 42 1 43 19 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 21 48 1 49 21 49 1 50 22 50 1 51 22 51 1 52 22 52 1 53 23 53 1 54 23 54 1 55 23 55 1 56 24 56 1 57 24 57 1 @SUBSTRUCTURE 1 noname 1