@MOLECULE 69906537 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 1.4389 -0.5206 -0.5375 O.3 1 noname -0.3459 2 O2 2.8754 0.3476 1.0615 O.3 1 noname -0.3492 3 O3 -2.8199 2.0611 -7.5082 O.3 1 noname -0.3813 4 O4 -3.7917 0.0932 -5.3144 O.2 1 noname -0.2874 5 O5 -5.7251 4.9028 -5.5026 O.3 1 noname -0.3929 6 C1 0.7723 2.4696 -2.6112 C.3 1 noname -0.0236 7 C2 0.4217 1.1947 -3.5594 C.3 1 noname -0.0296 8 C3 1.6330 1.7730 -1.4402 C.3 1 noname -0.0015 9 C4 -0.8343 1.5193 -4.3975 C.3 1 noname -0.0274 10 C5 -0.6998 2.8492 -5.2698 C.3 1 noname -0.0292 11 C6 1.6319 0.2495 -1.7297 C.3 1 noname 0.0651 12 C7 0.4433 -0.0549 -2.6662 C.3 1 noname -0.0226 13 C8 -2.1850 3.4142 -5.5318 C.3 1 noname 0.0068 14 C9 1.3946 3.6348 -3.5722 C.3 1 noname -0.0469 15 C10 1.1493 1.7612 0.0538 C.3 1 noname 0.0160 16 C11 0.4700 3.8738 -4.8413 C.3 1 noname -0.0490 17 C12 -3.1267 2.2618 -6.1292 C.3 1 noname 0.1308 18 C13 1.5016 0.3497 0.5970 C.3 1 noname 0.1713 19 C14 -1.4929 0.4071 -5.2745 C.3 1 noname 0.0125 20 C15 -0.4202 3.2197 -1.8886 C.3 1 noname -0.0590 21 C16 -2.2925 4.6364 -6.5339 C.3 1 noname -0.0419 22 C17 -2.8612 0.8854 -5.5726 C.2 1 noname 0.1561 23 C18 -4.6475 2.6651 -6.0754 C.3 1 noname 0.0098 24 C19 -2.7261 3.9906 -4.1589 C.3 1 noname -0.0562 25 C20 1.5948 2.9772 0.9285 C.3 1 noname -0.0570 26 C21 0.4653 -0.1624 1.6763 C.3 1 noname 0.0020 27 C22 -3.7338 4.8964 -7.1074 C.3 1 noname -0.0262 28 C23 -4.9684 4.1508 -6.4766 C.3 1 noname 0.0573 29 C24 1.0523 0.0484 3.0886 C.3 1 noname -0.0434 30 C25 3.2134 -0.7790 1.8921 C.3 1 noname 0.0527 31 C26 2.3897 -0.7508 3.2361 C.3 1 noname -0.0203 32 C27 2.1840 -2.1523 3.8570 C.3 1 noname -0.0603 33 H1 1.2309 1.0452 -4.2975 H 1 noname 0.0312 34 H2 2.6549 2.1716 -1.4830 H 1 noname 0.0339 35 H3 -1.5523 1.6271 -3.5892 H 1 noname 0.0313 36 H4 -0.3727 2.5052 -6.2501 H 1 noname 0.0312 37 H5 2.5841 -0.0401 -2.2000 H 1 noname 0.0607 38 H6 -0.4989 -0.1495 -2.1190 H 1 noname 0.0296 39 H7 0.6246 -0.9746 -3.2313 H 1 noname 0.0296 40 H8 1.5701 4.5694 -3.0340 H 1 noname 0.0272 41 H9 2.3978 3.3128 -3.9001 H 1 noname 0.0272 42 H10 0.0685 1.7732 0.0810 H 1 noname 0.0359 43 H11 0.0386 4.8676 -4.7522 H 1 noname 0.0270 44 H12 1.1547 3.9589 -5.6870 H 1 noname 0.0270 45 H13 -1.5254 -0.5558 -4.7371 H 1 noname 0.0350 46 H14 -0.9586 0.2236 -6.2179 H 1 noname 0.0350 47 H15 -0.0388 3.9094 -1.1459 H 1 noname 0.0236 48 H16 -1.1724 2.5611 -1.4457 H 1 noname 0.0236 49 H17 -0.9058 3.8518 -2.5426 H 1 noname 0.0236 50 H18 -1.9635 5.5635 -6.0567 H 1 noname 0.0274 51 H19 -1.5872 4.4888 -7.3475 H 1 noname 0.0274 52 H20 -5.1966 2.0198 -6.7546 H 1 noname 0.0327 53 H21 -5.0510 2.4531 -5.0735 H 1 noname 0.0327 54 H22 -3.6480 4.5043 -4.1990 H 1 noname 0.0237 55 H23 -2.8632 3.2508 -3.3719 H 1 noname 0.0237 56 H24 -2.0854 4.8027 -3.8393 H 1 noname 0.0237 57 H25 1.1530 2.9104 1.9200 H 1 noname 0.0235 58 H26 1.2461 3.9241 0.5253 H 1 noname 0.0235 59 H27 2.6791 3.0327 1.0074 H 1 noname 0.0235 60 H28 -0.5048 0.3392 1.6236 H 1 noname 0.0321 61 H29 0.2557 -1.2276 1.5154 H 1 noname 0.0321 62 H30 -3.9453 5.9690 -7.0927 H 1 noname 0.0293 63 H31 -3.7171 4.6067 -8.1531 H 1 noname 0.0293 64 H32 -5.7179 4.1115 -7.2674 H 1 noname 0.0601 65 H33 0.2825 -0.1810 3.8367 H 1 noname 0.0272 66 H34 1.2864 1.1066 3.2308 H 1 noname 0.0272 67 H35 -1.8877 1.7570 -7.5453 H 1 noname 0.2114 68 H36 3.0805 -1.6969 1.3022 H 1 noname 0.0570 69 H37 4.2781 -0.6919 2.1143 H 1 noname 0.0570 70 H38 2.9919 -0.2044 3.9642 H 1 noname 0.0323 71 H39 -5.2551 4.9792 -4.6624 H 1 noname 0.2104 72 H40 3.1455 -2.6598 3.9348 H 1 noname 0.0234 73 H41 1.5154 -2.7356 3.2239 H 1 noname 0.0234 74 H42 1.7462 -2.0491 4.8499 H 1 noname 0.0234 @BOND 1 1 11 1 2 18 1 1 3 2 18 1 4 2 30 1 5 17 3 1 6 3 67 1 7 4 22 2 8 28 5 1 9 5 71 1 10 6 7 1 11 6 8 1 12 6 14 1 13 6 20 1 14 7 9 1 15 7 12 1 16 7 33 1 17 8 11 1 18 8 15 1 19 8 34 1 20 9 10 1 21 9 19 1 22 9 35 1 23 10 13 1 24 10 16 1 25 10 36 1 26 11 12 1 27 11 37 1 28 12 38 1 29 12 39 1 30 13 17 1 31 13 21 1 32 13 24 1 33 14 16 1 34 14 40 1 35 14 41 1 36 15 18 1 37 15 25 1 38 15 42 1 39 16 43 1 40 16 44 1 41 17 22 1 42 17 23 1 43 18 26 1 44 19 22 1 45 19 45 1 46 19 46 1 47 20 47 1 48 20 48 1 49 20 49 1 50 21 27 1 51 21 50 1 52 21 51 1 53 23 28 1 54 23 52 1 55 23 53 1 56 24 54 1 57 24 55 1 58 24 56 1 59 25 57 1 60 25 58 1 61 25 59 1 62 26 29 1 63 26 60 1 64 26 61 1 65 27 28 1 66 27 62 1 67 27 63 1 68 28 64 1 69 29 31 1 70 29 65 1 71 29 66 1 72 30 31 1 73 30 68 1 74 30 69 1 75 31 32 1 76 31 70 1 77 32 72 1 78 32 73 1 79 32 74 1 @SUBSTRUCTURE 1 noname 1