@MOLECULE 91886355 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3176 -1.2828 -0.4314 O.3 1 noname -0.3404 2 O2 -0.1283 0.2560 0.8612 O.3 1 noname -0.3332 3 O3 -3.9710 -2.5597 1.8476 O.3 1 noname -0.3333 4 O4 -4.6824 -0.4678 -0.5964 O.3 1 noname -0.3873 5 O5 0.9025 -2.6669 -1.2457 O.3 1 noname -0.3849 6 O6 1.1663 -0.6229 -2.9250 O.3 1 noname -0.3873 7 O7 1.9203 2.1064 -1.6352 O.3 1 noname -0.3869 8 O8 -5.4882 -2.8504 -1.3978 O.3 1 noname -0.3849 9 O9 -5.8270 -3.6945 0.9464 O.3 1 noname -0.3656 10 O10 -2.2639 -1.6773 4.0410 O.3 1 noname -0.2098 11 O11 -2.0869 0.0777 2.6406 O.2 1 noname -0.2442 12 O12 -1.5064 2.7082 0.0711 O.3 1 noname -0.2098 13 O13 0.2755 3.5601 1.1537 O.2 1 noname -0.2442 14 C1 -2.5350 -1.1358 0.3394 C.3 1 noname 0.1253 15 C2 -0.0965 -1.0529 0.2791 C.3 1 noname 0.1875 16 C3 -3.6399 -1.4233 -0.7259 C.3 1 noname 0.1143 17 C4 1.1243 -1.4084 -0.5968 C.3 1 noname 0.1334 18 C5 1.5287 -0.2856 -1.5808 C.3 1 noname 0.1139 19 C6 -2.6522 -1.9795 1.6571 C.3 1 noname 0.1747 20 C7 0.9502 1.1306 -1.2649 C.3 1 noname 0.1186 21 C8 -4.2448 -2.8552 -0.7120 C.3 1 noname 0.1332 22 C9 0.5865 1.3278 0.2472 C.3 1 noname 0.1743 23 C10 -4.4540 -3.3932 0.7455 C.3 1 noname 0.1843 24 C11 -2.3198 -1.1395 2.8040 C.2 1 noname 0.1515 25 C12 -0.2365 2.6125 0.5193 C.2 1 noname 0.1515 26 H1 -2.6382 -0.0845 0.6406 H 1 noname 0.0666 27 H2 -0.0325 -1.7630 1.0903 H 1 noname 0.0951 28 H3 -3.2683 -1.2050 -1.7271 H 1 noname 0.0658 29 H4 1.9583 -1.5826 0.0990 H 1 noname 0.0682 30 H5 2.6283 -0.2381 -1.5495 H 1 noname 0.0658 31 H6 -1.9588 -2.8140 1.5532 H 1 noname 0.0743 32 H7 0.0611 1.2920 -1.8878 H 1 noname 0.0662 33 H8 -3.4893 -3.4874 -1.1785 H 1 noname 0.0682 34 H9 1.4991 1.4089 0.8321 H 1 noname 0.0743 35 H10 -3.9149 -4.3400 0.7773 H 1 noname 0.0949 36 H11 -5.0707 -0.5278 0.3014 H 1 noname 0.2106 37 H12 1.6789 -2.8896 -1.8007 H 1 noname 0.2108 38 H13 0.1965 -0.7527 -2.9791 H 1 noname 0.2106 39 H14 2.1123 2.0291 -2.5931 H 1 noname 0.2107 40 H15 -5.3491 -2.5636 -2.3245 H 1 noname 0.2108 41 H16 -5.9352 -4.1769 1.7925 H 1 noname 0.2134 42 H17 -1.6562 -1.3014 4.7117 H 1 noname 0.2214 43 H18 -2.1597 3.2492 0.5620 H 1 noname 0.2214 @BOND 1 14 1 1 2 15 1 1 3 2 15 1 4 2 22 1 5 3 19 1 6 3 23 1 7 16 4 1 8 4 36 1 9 17 5 1 10 5 37 1 11 18 6 1 12 6 38 1 13 20 7 1 14 7 39 1 15 21 8 1 16 8 40 1 17 23 9 1 18 9 41 1 19 10 24 1 20 10 42 1 21 11 24 2 22 12 25 1 23 12 43 1 24 13 25 2 25 14 16 1 26 14 19 1 27 14 26 1 28 15 17 1 29 15 27 1 30 16 21 1 31 16 28 1 32 17 18 1 33 17 29 1 34 18 20 1 35 18 30 1 36 19 24 1 37 19 31 1 38 20 22 1 39 20 32 1 40 21 23 1 41 21 33 1 42 22 25 1 43 22 34 1 44 23 35 1 @SUBSTRUCTURE 1 noname 1