@MOLECULE 101277330 78 82 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2099 0.5777 -1.6166 O.3 1 noname -0.3888 2 O2 3.4202 -1.1753 -2.4777 O.3 1 noname -0.2031 3 O3 2.5509 -3.0727 -0.1752 O.3 1 noname -0.2017 4 O4 1.3524 2.4448 -4.0054 O.3 1 noname -0.3930 5 O5 -2.1765 -6.0674 -4.7040 O.3 1 noname -0.3930 6 O6 5.5607 -1.5209 -3.1120 O.2 1 noname -0.2549 7 O7 2.5200 -5.2683 -0.5790 O.2 1 noname -0.2561 8 N1 5.1138 -4.1520 3.0774 N.2 1 noname -0.2372 9 C1 -0.1235 -0.2637 -1.1518 C.3 1 noname 0.0763 10 C2 1.1163 -0.1155 -2.1162 C.3 1 noname 0.0313 11 C3 -0.6579 -1.7355 -1.0656 C.3 1 noname -0.0058 12 C4 0.2745 -3.0432 -1.1840 C.3 1 noname -0.0005 13 C5 -0.4152 -4.2058 -2.1535 C.3 1 noname -0.0237 14 C6 2.2243 -1.1693 -1.6472 C.3 1 noname 0.1028 15 C7 1.8110 -2.6589 -1.3471 C.3 1 noname 0.0988 16 C8 1.5912 1.3534 -1.7738 C.3 1 noname -0.0047 17 C9 -1.8470 -4.4483 -1.4772 C.3 1 noname -0.0331 18 C10 0.3259 0.3591 0.1905 C.3 1 noname -0.0228 19 C11 -1.8769 -2.0846 -0.1655 C.3 1 noname -0.0470 20 C12 1.2121 1.5376 -0.2575 C.3 1 noname -0.0445 21 C13 -2.6770 -3.2146 -0.8907 C.3 1 noname -0.0494 22 C14 0.2389 -5.6471 -2.2854 C.3 1 noname -0.0448 23 C15 0.8263 -0.2863 -3.6462 C.3 1 noname -0.0539 24 C16 -2.7990 -5.2806 -2.4025 C.3 1 noname -0.0236 25 C17 -0.3543 -3.6579 -3.6115 C.3 1 noname -0.0590 26 C18 1.0490 2.5700 -2.6154 C.3 1 noname 0.0548 27 C19 -0.7037 -6.7760 -2.8204 C.3 1 noname -0.0264 28 C20 -2.1302 -6.3737 -3.2963 C.3 1 noname 0.0544 29 C21 1.6858 3.9125 -2.1587 C.3 1 noname -0.0387 30 C22 4.7335 -1.4884 -2.1756 C.2 1 noname 0.1401 31 C23 2.8431 -4.3473 0.1804 C.2 1 noname 0.0979 32 C24 5.2989 -1.7277 -0.8405 C.3 1 noname 0.0220 33 C25 3.5837 -4.7150 1.3041 C.2 1 noname 0.0310 34 C26 3.6586 -6.0684 1.7113 C.2 1 noname 0.0133 35 C27 4.3300 -3.7694 2.0380 C.2 1 noname 0.0499 36 C28 4.4671 -6.4415 2.7926 C.2 1 noname -0.0081 37 C29 5.1994 -5.4491 3.4651 C.2 1 noname 0.0194 38 H1 -1.1250 -1.6940 -2.0301 H 1 noname 0.0336 39 H2 0.2528 -3.4712 -0.1672 H 1 noname 0.0340 40 H3 2.5743 -0.7770 -0.6958 H 1 noname 0.0644 41 H4 2.2096 -3.2632 -2.1598 H 1 noname 0.0641 42 H5 2.6834 1.3755 -1.9038 H 1 noname 0.0336 43 H6 -1.6674 -5.0610 -0.5676 H 1 noname 0.0309 44 H7 -0.5355 0.6998 0.7788 H 1 noname 0.0296 45 H8 0.8897 -0.3417 0.8120 H 1 noname 0.0296 46 H9 -2.5247 -1.2086 -0.0336 H 1 noname 0.0270 47 H10 -1.5624 -2.4087 0.8345 H 1 noname 0.0270 48 H11 0.5907 2.4165 -0.0721 H 1 noname 0.0271 49 H12 2.1193 1.6277 0.3456 H 1 noname 0.0271 50 H13 -3.4440 -3.5700 -0.1983 H 1 noname 0.0270 51 H14 -3.2161 -2.7239 -1.7059 H 1 noname 0.0270 52 H15 0.5374 -6.0266 -1.3129 H 1 noname 0.0273 53 H16 1.1350 -5.6363 -2.9210 H 1 noname 0.0273 54 H17 1.7207 -0.1369 -4.2534 H 1 noname 0.0238 55 H18 0.0181 0.3481 -3.9968 H 1 noname 0.0238 56 H19 0.4935 -1.2651 -3.8441 H 1 noname 0.0238 57 H20 -3.5399 -5.7534 -1.7559 H 1 noname 0.0296 58 H21 -3.3514 -4.6011 -3.0562 H 1 noname 0.0296 59 H22 -0.5082 -4.3726 -4.3936 H 1 noname 0.0236 60 H23 -1.0421 -2.8539 -3.7782 H 1 noname 0.0236 61 H24 0.6567 -3.3132 -3.7740 H 1 noname 0.0236 62 H25 -0.0394 2.6245 -2.5295 H 1 noname 0.0600 63 H26 -0.8750 -7.4888 -2.0029 H 1 noname 0.0293 64 H27 -0.2083 -7.3311 -3.6256 H 1 noname 0.0293 65 H28 -1.4796 0.2057 -2.4838 H 1 noname 0.2108 66 H29 -2.7515 -7.2716 -3.2036 H 1 noname 0.0600 67 H30 1.5080 4.1366 -1.1075 H 1 noname 0.0257 68 H31 1.2756 4.7354 -2.7402 H 1 noname 0.0257 69 H32 2.7640 3.8595 -2.3089 H 1 noname 0.0257 70 H33 0.8981 3.1940 -4.4454 H 1 noname 0.2104 71 H34 -1.9998 -5.1150 -4.7848 H 1 noname 0.2104 72 H35 5.7109 -2.7358 -0.7958 H 1 noname 0.0336 73 H36 4.5157 -1.6216 -0.0899 H 1 noname 0.0336 74 H37 6.0895 -1.0031 -0.6456 H 1 noname 0.0336 75 H38 3.1391 -6.8136 1.2356 H 1 noname 0.0632 76 H39 4.3063 -2.7776 1.7978 H 1 noname 0.0847 77 H40 4.5123 -7.4267 3.0746 H 1 noname 0.0639 78 H41 5.7934 -5.7028 4.2529 H 1 noname 0.0839 @BOND 1 9 1 1 2 1 65 1 3 14 2 1 4 2 30 1 5 15 3 1 6 3 31 1 7 4 26 1 8 4 70 1 9 28 5 1 10 5 71 1 11 6 30 2 12 7 31 2 13 8 35 1 14 8 37 2 15 9 10 1 16 9 11 1 17 9 18 1 18 10 14 1 19 10 16 1 20 10 23 1 21 11 12 1 22 11 19 1 23 11 38 1 24 12 13 1 25 12 15 1 26 12 39 1 27 13 17 1 28 13 22 1 29 13 25 1 30 14 15 1 31 14 40 1 32 15 41 1 33 16 20 1 34 16 26 1 35 16 42 1 36 17 21 1 37 17 24 1 38 17 43 1 39 18 20 1 40 18 44 1 41 18 45 1 42 19 21 1 43 19 46 1 44 19 47 1 45 20 48 1 46 20 49 1 47 21 50 1 48 21 51 1 49 22 27 1 50 22 52 1 51 22 53 1 52 23 54 1 53 23 55 1 54 23 56 1 55 24 28 1 56 24 57 1 57 24 58 1 58 25 59 1 59 25 60 1 60 25 61 1 61 26 29 1 62 26 62 1 63 27 28 1 64 27 63 1 65 27 64 1 66 28 66 1 67 29 67 1 68 29 68 1 69 29 69 1 70 30 32 1 71 31 33 1 72 32 72 1 73 32 73 1 74 32 74 1 75 33 34 1 76 33 35 2 77 34 36 2 78 34 75 1 79 35 76 1 80 36 37 1 81 36 77 1 82 37 78 1 @SUBSTRUCTURE 1 noname 1