@MOLECULE DB07375 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.5471 -6.6990 3.4352 O.2 1 noname -0.2993 2 C1 1.5063 -5.4502 3.3991 C.2 1 noname 0.1327 3 C2 0.4096 -4.5666 4.0773 C.3 1 noname 0.0094 4 C3 2.5386 -4.5426 2.6729 C.3 1 noname 0.0066 5 C4 -0.3176 -3.6287 3.0575 C.3 1 noname -0.0288 6 C5 1.7920 -3.8744 1.4895 C.3 1 noname -0.0404 7 C6 0.6099 -2.9593 1.9291 C.3 1 noname -0.0258 8 C7 -1.2471 -2.6410 3.8464 C.3 1 noname -0.0492 9 C8 1.1147 -1.5292 2.3681 C.3 1 noname -0.0325 10 C9 -0.1756 -2.9388 0.6027 C.3 1 noname -0.0591 11 C10 -0.6895 -1.2091 4.0451 C.3 1 noname -0.0495 12 C11 -0.1520 -0.6618 2.7041 C.3 1 noname -0.0342 13 C12 2.3152 -0.8167 1.6301 C.3 1 noname -0.0487 14 C13 -0.0549 0.8540 2.3950 C.3 1 noname -0.0255 15 C14 2.1398 0.6869 1.2311 C.3 1 noname -0.0403 16 C15 0.6580 1.1227 1.0377 C.3 1 noname 0.0293 17 C16 -1.3318 1.7073 2.3917 C.3 1 noname -0.0423 18 C17 0.4478 2.6384 0.9447 C.2 1 noname 0.1370 19 C18 0.0939 0.5115 -0.2853 C.3 1 noname -0.0524 20 C19 -0.8896 2.9751 1.6494 C.3 1 noname 0.0069 21 O2 1.2184 3.4565 0.3976 O.2 1 noname -0.2972 22 H1 -0.3482 -5.2566 4.4483 H 1 noname 0.0349 23 H2 0.9357 -3.9105 4.7708 H 1 noname 0.0349 24 H3 2.8212 -3.7508 3.3666 H 1 noname 0.0346 25 H4 3.3028 -5.1935 2.2481 H 1 noname 0.0346 26 H5 -0.9617 -4.2674 2.4532 H 1 noname 0.0313 27 H6 2.5194 -3.2163 1.0143 H 1 noname 0.0277 28 H7 1.3440 -4.6909 0.9232 H 1 noname 0.0277 29 H8 -2.1373 -2.5178 3.2295 H 1 noname 0.0270 30 H9 -1.3332 -3.0559 4.8506 H 1 noname 0.0270 31 H10 1.7206 -1.6882 3.2602 H 1 noname 0.0311 32 H11 -0.3678 -3.9615 0.2783 H 1 noname 0.0236 33 H12 -1.1231 -2.4201 0.7495 H 1 noname 0.0236 34 H13 0.4085 -2.4201 -0.1575 H 1 noname 0.0236 35 H14 -1.5345 -0.5790 4.3227 H 1 noname 0.0270 36 H15 0.1679 -1.2961 4.7124 H 1 noname 0.0270 37 H16 -0.9822 -0.7634 2.0051 H 1 noname 0.0309 38 H17 3.1338 -0.8195 2.3499 H 1 noname 0.0270 39 H18 2.4208 -1.3451 0.6826 H 1 noname 0.0270 40 H19 0.4982 1.1834 3.2746 H 1 noname 0.0316 41 H20 2.5091 1.2656 2.0778 H 1 noname 0.0277 42 H21 2.6083 0.7929 0.2527 H 1 noname 0.0277 43 H22 -2.0791 1.1995 1.7820 H 1 noname 0.0274 44 H23 -1.5621 1.9794 3.4218 H 1 noname 0.0274 45 H24 0.1204 -0.5764 -0.2232 H 1 noname 0.0240 46 H25 -0.9347 0.8423 -0.4287 H 1 noname 0.0240 47 H26 0.7026 0.8423 -1.1268 H 1 noname 0.0240 48 H27 -1.6296 3.1682 0.8727 H 1 noname 0.0346 49 H28 -0.6806 3.7337 2.4037 H 1 noname 0.0346 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 2 24 18 20 1 25 3 22 1 26 3 23 1 27 4 24 1 28 4 25 1 29 5 26 1 30 6 27 1 31 6 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 17 43 1 47 17 44 1 48 19 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 @SUBSTRUCTURE 1 noname 1