@MOLECULE 92135699 71 70 1 SMALL USER_CHARGES @ATOM 1 O1 9.5419 -7.0097 0.8095 O.3 1 noname 0.0000 2 O2 10.9642 -1.4955 -1.9692 O.3 1 noname 0.0000 3 O3 8.8366 -1.1607 2.8472 O.3 1 noname 0.0000 4 O4 10.1539 -2.7951 2.0313 O.2 1 noname 0.0000 5 N1 8.6407 -3.5155 0.0575 N.3 1 noname 0.0000 6 C1 7.6799 -3.8037 -1.0061 C.3 1 noname 0.0000 7 C2 9.9194 -3.1244 -0.5337 C.3 1 noname 0.0000 8 C3 8.8291 -4.7091 0.8805 C.3 1 noname 0.0000 9 C4 8.1345 -2.4250 0.8892 C.3 1 noname 0.0000 10 C5 6.3418 -4.2130 -0.3874 C.3 1 noname 0.0000 11 C6 5.3363 -4.5145 -1.5005 C.3 1 noname 0.0000 12 C7 9.3589 -5.8504 0.0101 C.3 1 noname 0.0000 13 C8 9.7223 -1.8754 -1.3950 C.3 1 noname 0.0000 14 C9 3.9981 -4.9238 -0.8819 C.3 1 noname 0.0000 15 C10 9.0940 -2.1372 1.9514 C.2 1 noname 0.0000 16 C11 2.9926 -5.2253 -1.9949 C.3 1 noname 0.0000 17 C12 1.6545 -5.6346 -1.3763 C.3 1 noname 0.0000 18 C13 0.6490 -5.9361 -2.4894 C.3 1 noname 0.0000 19 C14 -0.6892 -6.3454 -1.8707 C.3 1 noname 0.0000 20 C15 -1.6289 -6.6273 -2.9110 C.2 1 noname 0.0000 21 C16 -4.4222 -6.1785 -0.9486 C.3 1 noname 0.0000 22 C17 -3.2580 -7.1291 -1.2347 C.3 1 noname 0.0000 23 C18 -4.8408 -6.3114 0.5170 C.3 1 noname 0.0000 24 C19 -2.8668 -7.0049 -2.6046 C.2 1 noname 0.0000 25 C20 -6.0050 -5.3608 0.8031 C.3 1 noname 0.0000 26 C21 -6.4235 -5.4936 2.2688 C.3 1 noname 0.0000 27 C22 -7.5877 -4.5430 2.5549 C.3 1 noname 0.0000 28 H1 7.5395 -2.9138 -1.6197 H 1 noname 0.0000 29 H2 8.0574 -4.6168 -1.6262 H 1 noname 0.0000 30 H3 10.2968 -3.9375 -1.1538 H 1 noname 0.0000 31 H4 10.6358 -2.9096 0.2593 H 1 noname 0.0000 32 H5 7.8758 -5.0007 1.3213 H 1 noname 0.0000 33 H6 9.5455 -4.4943 1.6735 H 1 noname 0.0000 34 H7 7.1812 -2.7166 1.3300 H 1 noname 0.0000 35 H8 7.9941 -1.5351 0.2756 H 1 noname 0.0000 36 H9 5.9644 -3.3999 0.2327 H 1 noname 0.0000 37 H10 6.4822 -5.1028 0.2262 H 1 noname 0.0000 38 H11 5.1958 -3.6246 -2.1141 H 1 noname 0.0000 39 H12 5.7137 -5.3276 -2.1206 H 1 noname 0.0000 40 H13 8.6426 -6.0652 -0.7829 H 1 noname 0.0000 41 H14 10.3122 -5.5588 -0.4307 H 1 noname 0.0000 42 H15 9.0059 -2.0902 -2.1880 H 1 noname 0.0000 43 H16 9.3448 -1.0623 -0.7749 H 1 noname 0.0000 44 H17 3.6207 -4.1107 -0.2617 H 1 noname 0.0000 45 H18 4.1386 -5.8137 -0.2683 H 1 noname 0.0000 46 H19 2.8522 -4.3355 -2.6086 H 1 noname 0.0000 47 H20 3.3701 -6.0384 -2.6151 H 1 noname 0.0000 48 H21 1.2771 -4.8215 -0.7562 H 1 noname 0.0000 49 H22 1.7949 -6.5245 -0.7627 H 1 noname 0.0000 50 H23 0.5085 -5.0463 -3.1030 H 1 noname 0.0000 51 H24 1.0264 -6.7492 -3.1095 H 1 noname 0.0000 52 H25 9.8812 -7.7407 0.2519 H 1 noname 0.0000 53 H26 10.8379 -0.6954 -2.5208 H 1 noname 0.0000 54 H27 -1.0666 -5.5324 -1.2506 H 1 noname 0.0000 55 H28 -0.5487 -7.2353 -1.2571 H 1 noname 0.0000 56 H29 -1.3581 -6.5413 -3.8594 H 1 noname 0.0000 57 H30 -5.2650 -6.4323 -1.5916 H 1 noname 0.0000 58 H31 -4.1107 -5.1528 -1.1459 H 1 noname 0.0000 59 H32 -3.5696 -8.1548 -1.0374 H 1 noname 0.0000 60 H33 -2.4153 -6.8752 -0.5918 H 1 noname 0.0000 61 H34 -5.1523 -7.3371 0.7144 H 1 noname 0.0000 62 H35 -3.9980 -6.0575 1.1600 H 1 noname 0.0000 63 H36 -3.5175 -7.2000 -3.3248 H 1 noname 0.0000 64 H37 -6.8478 -5.6146 0.1602 H 1 noname 0.0000 65 H38 -5.6935 -4.3350 0.6058 H 1 noname 0.0000 66 H39 -6.7351 -6.5194 2.4661 H 1 noname 0.0000 67 H40 -5.5808 -5.2398 2.9117 H 1 noname 0.0000 68 H41 -7.8859 -4.6377 3.5990 H 1 noname 0.0000 69 H42 -8.4305 -4.7969 1.9119 H 1 noname 0.0000 70 H43 -7.2762 -3.5173 2.3576 H 1 noname 0.0000 71 H44 9.5756 -0.6642 3.2569 H 1 noname 0.0000 @BOND 1 1 12 1 2 1 52 1 3 2 13 1 4 2 53 1 5 3 15 1 6 3 71 1 7 4 15 2 8 5 6 1 9 5 7 1 10 5 8 1 11 5 9 1 12 6 10 1 13 6 28 1 14 6 29 1 15 7 13 1 16 7 30 1 17 7 31 1 18 8 12 1 19 8 32 1 20 8 33 1 21 9 15 1 22 9 34 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 14 1 28 11 38 1 29 11 39 1 30 12 40 1 31 12 41 1 32 13 42 1 33 13 43 1 34 14 16 1 35 14 44 1 36 14 45 1 37 16 17 1 38 16 46 1 39 16 47 1 40 17 18 1 41 17 48 1 42 17 49 1 43 18 19 1 44 18 50 1 45 18 51 1 46 19 20 1 47 19 54 1 48 19 55 1 49 20 24 2 50 20 56 1 51 21 22 1 52 21 23 1 53 21 57 1 54 21 58 1 55 22 24 1 56 22 59 1 57 22 60 1 58 23 25 1 59 23 61 1 60 23 62 1 61 24 63 1 62 25 26 1 63 25 64 1 64 25 65 1 65 26 27 1 66 26 66 1 67 26 67 1 68 27 68 1 69 27 69 1 70 27 70 1 @SUBSTRUCTURE 1 noname 1