@MOLECULE 23110-15-8 67 69 1 SMALL USER_CHARGES @ATOM 1 C1 1.3699 0.1334 -0.1512 C.3 1 noname 0.0361 2 O1 -0.0156 -0.0085 0.2237 O.3 1 noname -0.3780 3 C2 -0.4573 0.7286 1.3926 C.3 1 noname 0.0925 4 C3 -0.0383 -0.0043 2.7086 C.3 1 noname 0.0943 5 C4 -0.5427 0.7607 3.9650 C.3 1 noname -0.0207 6 C5 -2.0702 0.9809 3.9543 C.3 1 noname -0.0185 7 C6 -2.5431 1.6294 2.5995 C.3 1 noname 0.1000 8 C7 -3.9847 2.1388 2.6454 C.3 1 noname 0.0771 9 O2 -2.8344 3.0555 2.5224 O.3 1 noname -0.3689 10 C8 -2.0079 0.9506 1.2860 C.3 1 noname 0.0504 11 C9 -2.4164 1.6713 -0.0588 C.3 1 noname 0.1006 12 C10 -1.7858 3.0422 -0.4456 C.3 1 noname -0.0327 13 O3 -2.4524 0.8262 -1.2291 O.3 1 noname -0.3654 14 C11 -3.7288 1.2053 -0.6977 C.3 1 noname 0.0911 15 C12 -4.6348 2.2105 -1.4573 C.3 1 noname -0.0054 16 C13 -5.6139 1.5346 -2.2969 C.2 1 noname -0.0821 17 C14 -6.8248 1.0597 -1.9208 C.2 1 noname -0.0813 18 C15 -7.3181 1.1620 -0.5460 C.3 1 noname -0.0442 19 C16 -7.7032 0.4292 -2.9092 C.3 1 noname -0.0442 20 O4 -0.4881 -1.3724 2.6868 O.3 1 noname -0.2053 21 C17 -0.1036 -2.3177 3.5960 C.2 1 noname 0.0960 22 O5 -0.8947 -2.5895 4.5275 O.2 1 noname -0.2606 23 C18 1.1048 -2.9877 3.5036 C.2 1 noname 0.0563 24 C19 1.8732 -2.9856 2.3988 C.2 1 noname -0.0216 25 C20 3.0973 -3.5835 2.3290 C.2 1 noname -0.0551 26 C21 3.8844 -3.5175 1.2372 C.2 1 noname -0.0614 27 C22 5.1168 -4.0981 1.1551 C.2 1 noname -0.0614 28 C23 5.8436 -4.1203 0.0199 C.2 1 noname -0.0551 29 C24 7.0722 -4.7037 -0.0741 C.2 1 noname -0.0219 30 C25 7.7894 -4.7402 -1.2133 C.2 1 noname 0.0545 31 C26 9.0148 -5.3711 -1.3321 C.2 1 noname 0.0906 32 O6 9.5846 -6.0460 -0.3027 O.3 1 noname -0.2212 33 O7 9.6314 -5.3481 -2.4213 O.2 1 noname -0.2624 34 H1 1.9847 0.1964 0.7467 H 1 noname 0.0529 35 H2 1.6768 -0.7298 -0.7418 H 1 noname 0.0529 36 H3 1.4954 1.0409 -0.7418 H 1 noname 0.0529 37 H4 0.0697 1.6822 1.3616 H 1 noname 0.0635 38 H5 1.0450 -0.1068 2.7730 H 1 noname 0.0637 39 H6 -0.3394 0.1132 4.8180 H 1 noname 0.0295 40 H7 -0.0965 1.7540 3.9163 H 1 noname 0.0295 41 H8 -2.5179 -0.0118 4.0009 H 1 noname 0.0298 42 H9 -2.2750 1.7086 4.7396 H 1 noname 0.0298 43 H10 -4.5736 1.9929 1.7399 H 1 noname 0.0597 44 H11 -4.4703 2.1158 3.6210 H 1 noname 0.0597 45 H12 -2.5065 -0.0167 1.2242 H 1 noname 0.0391 46 H13 -1.5321 3.5938 0.4597 H 1 noname 0.0261 47 H14 -0.8835 2.8742 -1.0335 H 1 noname 0.0261 48 H15 -2.5006 3.6180 -1.0335 H 1 noname 0.0261 49 H16 -4.5984 0.6410 -0.3608 H 1 noname 0.0637 50 H17 -5.2225 2.7468 -0.7122 H 1 noname 0.0337 51 H18 -3.9997 2.7620 -2.1506 H 1 noname 0.0337 52 H19 -5.4124 1.3598 -3.3537 H 1 noname 0.0576 53 H20 -7.4647 0.1622 -0.1373 H 1 noname 0.0276 54 H21 -6.5907 1.7000 0.0619 H 1 noname 0.0276 55 H22 -8.2660 1.7000 -0.5392 H 1 noname 0.0276 56 H23 -8.4844 -0.1315 -2.3958 H 1 noname 0.0276 57 H24 -8.1584 1.1980 -3.5336 H 1 noname 0.0276 58 H25 -7.1205 -0.2480 -3.5336 H 1 noname 0.0276 59 H26 1.4758 -3.5544 4.3575 H 1 noname 0.0686 60 H27 1.4852 -2.4747 1.5175 H 1 noname 0.0624 61 H28 3.4653 -4.1425 3.1893 H 1 noname 0.0622 62 H29 3.5050 -2.9664 0.3768 H 1 noname 0.0622 63 H30 5.5424 -4.5682 2.0416 H 1 noname 0.0622 64 H31 5.4179 -3.6441 -0.8634 H 1 noname 0.0622 65 H32 7.5057 -5.1674 0.8119 H 1 noname 0.0624 66 H33 7.3585 -4.2362 -2.0784 H 1 noname 0.0686 67 H34 9.5009 -6.9904 -0.4539 H 1 noname 0.2216 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 7 9 1 10 7 10 1 11 3 10 1 12 10 11 1 13 11 12 1 14 11 13 1 15 13 14 1 16 11 14 1 17 14 15 1 18 15 16 1 19 16 17 2 20 17 18 1 21 17 19 1 22 4 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 2 27 24 25 1 28 25 26 2 29 26 27 1 30 27 28 2 31 28 29 1 32 29 30 2 33 30 31 1 34 31 32 1 35 31 33 2 36 1 34 1 37 1 35 1 38 1 36 1 39 3 37 1 40 4 38 1 41 5 39 1 42 5 40 1 43 6 41 1 44 6 42 1 45 8 43 1 46 8 44 1 47 10 45 1 48 12 46 1 49 12 47 1 50 12 48 1 51 14 49 1 52 15 50 1 53 15 51 1 54 16 52 1 55 18 53 1 56 18 54 1 57 18 55 1 58 19 56 1 59 19 57 1 60 19 58 1 61 23 59 1 62 24 60 1 63 25 61 1 64 26 62 1 65 27 63 1 66 28 64 1 67 29 65 1 68 30 66 1 69 32 67 1 @SUBSTRUCTURE 1 noname 1