@MOLECULE 71599291 81 81 1 SMALL USER_CHARGES @ATOM 1 O1 10.2385 4.5352 0.7937 O.2 1 noname -0.2884 2 O2 4.8118 3.6178 1.5261 O.2 1 noname -0.2899 3 O3 4.6221 7.6074 -1.0993 O.3 1 noname -0.2138 4 O4 6.3818 5.9566 -2.3030 O.2 1 noname -0.2911 5 O5 6.6336 7.7442 -0.1041 O.2 1 noname -0.2494 6 O6 9.3718 2.3096 -5.2021 O.2 1 noname -0.2985 7 O7 5.3062 0.5992 -0.4452 O.2 1 noname -0.2964 8 N1 8.5062 3.8102 2.0482 N.3 1 noname -0.0560 9 N2 6.0489 5.5090 1.4743 N.3 1 noname -0.0655 10 N3 7.7436 4.8472 -1.0246 N.3 1 noname -0.0674 11 N4 5.3913 2.6632 -1.2580 N.3 1 noname -0.0742 12 N5 11.2380 2.3589 -3.9937 N.3 1 noname -0.0909 13 N6 2.7031 7.0182 5.4386 N.2 1 noname -0.2644 14 N7 1.7411 6.8851 7.4353 N.3 1 noname -0.1342 15 N8 2.2639 8.9308 6.6359 N.3 1 noname -0.1342 16 C1 7.1482 3.4620 2.3665 C.3 1 noname 0.0907 17 C2 7.0236 3.6645 3.9007 C.3 1 noname -0.0274 18 C3 8.4512 3.7478 4.4579 C.3 1 noname -0.0379 19 C4 9.3429 3.6617 3.2117 C.3 1 noname 0.0067 20 C5 9.0769 4.0537 0.8059 C.2 1 noname 0.0541 21 C6 5.9465 4.1693 1.7245 C.2 1 noname 0.0497 22 C7 8.4928 3.7337 -0.5399 C.3 1 noname 0.0885 23 C8 9.6149 3.3844 -1.6051 C.3 1 noname -0.0206 24 C9 4.9996 6.3744 0.9762 C.3 1 noname 0.1000 25 C10 4.4420 7.2868 2.0897 C.3 1 noname -0.0260 26 C11 9.0547 2.8524 -2.9493 C.3 1 noname 0.0229 27 C12 3.7414 6.5475 3.2580 C.3 1 noname -0.0314 28 C13 6.5836 4.8521 -1.7595 C.2 1 noname 0.0477 29 C14 5.4713 7.2764 -0.0926 C.2 1 noname 0.1440 30 C15 9.9170 2.5237 -4.0946 C.2 1 noname 0.0325 31 C16 5.6398 3.7680 -2.1555 C.3 1 noname 0.0766 32 C17 3.2870 7.5913 4.3110 C.3 1 noname 0.0419 33 C18 6.2532 0.6618 -2.5893 C.3 1 noname 0.0212 34 C19 5.6157 1.3154 -1.4242 C.2 1 noname 0.0396 35 C20 5.4004 -0.2631 -3.4761 C.3 1 noname -0.0450 36 C21 6.2559 -0.6412 -4.7082 C.3 1 noname -0.0531 37 C22 5.5184 -1.3540 -5.8406 C.3 1 noname -0.0561 38 C23 2.2483 7.6210 6.4776 C.2 1 noname -0.1445 39 C24 6.4390 -1.5004 -7.0596 C.3 1 noname -0.0654 40 H1 7.0443 2.3994 2.1321 H 1 noname 0.0568 41 H2 6.4601 2.8457 4.3587 H 1 noname 0.0288 42 H3 6.5225 4.6084 4.1393 H 1 noname 0.0288 43 H4 8.6558 2.9339 5.1669 H 1 noname 0.0280 44 H5 8.6125 4.7107 4.9595 H 1 noname 0.0280 45 H6 9.8155 2.6782 3.1745 H 1 noname 0.0436 46 H7 10.1427 4.4006 3.2746 H 1 noname 0.0436 47 H8 7.8484 2.8604 -0.4385 H 1 noname 0.0566 48 H9 10.2722 2.6150 -1.1745 H 1 noname 0.0292 49 H10 10.2243 4.2739 -1.8131 H 1 noname 0.0292 50 H11 6.9060 5.9198 1.6702 H 1 noname 0.1319 51 H12 4.1660 5.7966 0.5628 H 1 noname 0.0578 52 H13 8.1456 5.7243 -0.8769 H 1 noname 0.1318 53 H14 3.7077 7.9694 1.6443 H 1 noname 0.0289 54 H15 5.2660 7.8904 2.4841 H 1 noname 0.0289 55 H16 8.3063 3.5618 -3.3039 H 1 noname 0.0361 56 H17 8.6102 1.9110 -2.6827 H 1 noname 0.0361 57 H18 2.8831 5.9899 2.8702 H 1 noname 0.0286 58 H19 4.4308 5.8331 3.7130 H 1 noname 0.0286 59 H20 4.6579 4.2509 -2.2400 H 1 noname 0.0529 60 H21 5.9235 3.4647 -3.1656 H 1 noname 0.0529 61 H22 2.5719 8.2738 3.8415 H 1 noname 0.0515 62 H23 4.1648 8.1632 4.6262 H 1 noname 0.0515 63 H24 4.9603 2.8767 -0.4143 H 1 noname 0.1315 64 H25 4.9291 8.1561 -1.8520 H 1 noname 0.2213 65 H26 11.6817 2.5408 -3.1508 H 1 noname 0.1271 66 H27 11.7427 2.1127 -4.7854 H 1 noname 0.1271 67 H28 6.6137 1.4470 -3.2297 H 1 noname 0.0361 68 H29 7.0818 0.0411 -2.2482 H 1 noname 0.0361 69 H30 4.5075 0.2695 -3.8033 H 1 noname 0.0271 70 H31 5.0559 -1.1435 -2.9336 H 1 noname 0.0271 71 H32 6.7453 0.2512 -5.0984 H 1 noname 0.0266 72 H33 7.0877 -1.2654 -4.3815 H 1 noname 0.0266 73 H34 4.6359 -0.7778 -6.1188 H 1 noname 0.0264 74 H35 5.1763 -2.3280 -5.4908 H 1 noname 0.0264 75 H36 5.9032 -2.0097 -7.8606 H 1 noname 0.0230 76 H37 6.7497 -0.5129 -7.4010 H 1 noname 0.0230 77 H38 7.3182 -2.0825 -6.7832 H 1 noname 0.0230 78 H39 1.4361 7.4580 8.1562 H 1 noname 0.1267 79 H40 0.9925 6.3748 7.0890 H 1 noname 0.1267 80 H41 1.8700 9.1577 7.4927 H 1 noname 0.1267 81 H42 1.7535 9.3485 5.9246 H 1 noname 0.1267 @BOND 1 1 20 2 2 2 21 2 3 3 29 1 4 3 64 1 5 4 28 2 6 5 29 2 7 6 30 2 8 7 34 2 9 8 16 1 10 8 19 1 11 8 20 1 12 9 21 1 13 24 9 1 14 9 50 1 15 22 10 1 16 10 28 1 17 10 52 1 18 11 31 1 19 11 34 1 20 11 63 1 21 12 30 1 22 12 65 1 23 12 66 1 24 13 32 1 25 13 38 2 26 14 38 1 27 14 78 1 28 14 79 1 29 15 38 1 30 15 80 1 31 15 81 1 32 16 17 1 33 16 21 1 34 16 40 1 35 17 18 1 36 17 41 1 37 17 42 1 38 18 19 1 39 18 43 1 40 18 44 1 41 19 45 1 42 19 46 1 43 20 22 1 44 22 23 1 45 22 47 1 46 23 26 1 47 23 48 1 48 23 49 1 49 24 25 1 50 24 29 1 51 24 51 1 52 25 27 1 53 25 53 1 54 25 54 1 55 26 30 1 56 26 55 1 57 26 56 1 58 27 32 1 59 27 57 1 60 27 58 1 61 28 31 1 62 31 59 1 63 31 60 1 64 32 61 1 65 32 62 1 66 33 34 1 67 33 35 1 68 33 67 1 69 33 68 1 70 35 36 1 71 35 69 1 72 35 70 1 73 36 37 1 74 36 71 1 75 36 72 1 76 37 39 1 77 37 73 1 78 37 74 1 79 39 75 1 80 39 76 1 81 39 77 1 @SUBSTRUCTURE 1 noname 1