@MOLECULE 58700874 57 62 1 SMALL USER_CHARGES @ATOM 1 O1 0.5913 1.3600 -1.8030 O.3 1 noname -0.3646 2 O2 2.3753 3.1110 3.3300 O.3 1 noname -0.2019 3 O3 -3.1737 1.8308 -0.4215 O.3 1 noname -0.2178 4 O4 -2.3425 1.3308 -2.4541 O.2 1 noname -0.2546 5 O5 2.7344 2.8878 5.6920 O.2 1 noname -0.2536 6 O6 -0.7498 2.6222 -7.4222 O.2 1 noname -0.3011 7 C1 0.7763 2.7808 -1.9491 C.3 1 noname 0.1078 8 C2 -0.2027 3.5834 -1.0066 C.3 1 noname 0.0072 9 C3 1.4062 2.9895 0.9993 C.3 1 noname 0.0030 10 C4 -0.0624 3.2214 0.5088 C.3 1 noname -0.0265 11 C5 1.8418 1.8612 -1.3240 C.3 1 noname 0.0893 12 C6 0.7602 3.2545 -3.4665 C.3 1 noname 0.0213 13 C7 1.9857 1.7576 0.2282 C.3 1 noname -0.0153 14 C8 1.1688 2.8799 2.5660 C.3 1 noname 0.0842 15 C9 -0.7027 4.1951 1.5224 C.3 1 noname -0.0466 16 C10 -1.6725 3.4903 -1.5657 C.3 1 noname 0.0546 17 C11 0.0422 3.9321 2.8456 C.3 1 noname -0.0224 18 C12 -0.6578 3.4744 -3.9063 C.2 1 noname -0.0318 19 C13 -1.7441 3.9231 -3.0418 C.3 1 noname -0.0183 20 C14 2.4293 4.1422 0.6655 C.3 1 noname -0.0565 21 C15 1.5473 2.3310 -4.4740 C.3 1 noname -0.0340 22 C16 0.6417 1.5254 3.1200 C.3 1 noname -0.0133 23 C17 1.5336 4.6065 -3.5142 C.3 1 noname -0.0530 24 C18 -2.4264 2.1376 -1.5031 C.2 1 noname 0.1368 25 C19 1.4494 1.2116 4.3803 C.3 1 noname 0.0364 26 C20 1.2353 2.5594 -5.9851 C.3 1 noname 0.0111 27 C21 -1.0601 3.3269 -5.1909 C.2 1 noname 0.0238 28 C22 2.2626 2.4810 4.6084 C.2 1 noname 0.1420 29 C23 -0.2605 2.8268 -6.2903 C.2 1 noname 0.0938 30 H1 0.1102 4.6353 -1.0693 H 1 noname 0.0345 31 H2 -0.6252 2.2927 0.6351 H 1 noname 0.0313 32 H3 2.6725 1.5010 -1.9315 H 1 noname 0.0634 33 H4 1.4982 0.8477 0.5784 H 1 noname 0.0301 34 H5 3.0342 1.6192 0.4917 H 1 noname 0.0301 35 H6 -1.7578 3.9505 1.6446 H 1 noname 0.0271 36 H7 -0.5146 5.2201 1.2029 H 1 noname 0.0271 37 H8 -2.2831 4.2190 -1.0338 H 1 noname 0.0416 38 H9 -0.6549 3.5311 3.5814 H 1 noname 0.0296 39 H10 0.4522 4.8787 3.1976 H 1 noname 0.0296 40 H11 -2.6985 3.6113 -3.4660 H 1 noname 0.0321 41 H12 -1.7408 5.0109 -3.1108 H 1 noname 0.0321 42 H13 3.4138 3.8770 1.0508 H 1 noname 0.0237 43 H14 2.0953 5.0701 1.1298 H 1 noname 0.0237 44 H15 2.4858 4.2763 -0.4147 H 1 noname 0.0237 45 H16 1.3723 1.2853 -4.2210 H 1 noname 0.0281 46 H17 2.6172 2.4587 -4.3099 H 1 noname 0.0281 47 H18 -0.4124 1.6243 3.3793 H 1 noname 0.0301 48 H19 0.7819 0.7101 2.4102 H 1 noname 0.0301 49 H20 1.5527 4.9781 -4.5387 H 1 noname 0.0240 50 H21 1.0345 5.3333 -2.8733 H 1 noname 0.0240 51 H22 2.5544 4.4537 -3.1640 H 1 noname 0.0240 52 H23 0.7698 1.0598 5.2189 H 1 noname 0.0373 53 H24 2.1266 0.3618 4.2944 H 1 noname 0.0373 54 H25 1.5753 1.6983 -6.5605 H 1 noname 0.0350 55 H26 1.7849 3.4178 -6.3716 H 1 noname 0.0350 56 H27 -1.9925 3.5865 -5.3991 H 1 noname 0.0659 57 H28 -3.2847 0.8952 -0.1520 H 1 noname 0.2213 @BOND 1 7 1 1 2 1 11 1 3 14 2 1 4 2 28 1 5 3 24 1 6 3 57 1 7 4 24 2 8 5 28 2 9 6 29 2 10 7 8 1 11 7 11 1 12 7 12 1 13 8 10 1 14 8 16 1 15 8 30 1 16 9 10 1 17 9 13 1 18 9 14 1 19 9 20 1 20 10 15 1 21 10 31 1 22 11 13 1 23 11 32 1 24 12 18 1 25 12 21 1 26 12 23 1 27 13 33 1 28 13 34 1 29 14 17 1 30 14 22 1 31 15 17 1 32 15 35 1 33 15 36 1 34 16 19 1 35 16 24 1 36 16 37 1 37 17 38 1 38 17 39 1 39 18 19 1 40 18 27 2 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 26 1 47 21 45 1 48 21 46 1 49 22 25 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 25 28 1 56 25 52 1 57 25 53 1 58 26 29 1 59 26 54 1 60 26 55 1 61 27 29 1 62 27 56 1 @SUBSTRUCTURE 1 noname 1