@MOLECULE 71587647 81 85 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6217 7.9668 -3.7976 O.3 1 noname -0.3924 2 O2 0.1043 -1.3914 3.2807 O.3 1 noname -0.2170 3 O3 -1.3805 -2.5680 4.3630 O.2 1 noname -0.2534 4 C1 -3.2673 3.0148 0.7792 C.3 1 noname -0.0197 5 C2 -3.4705 3.0272 -0.8505 C.3 1 noname -0.0260 6 C3 -3.3317 4.4108 -1.6435 C.3 1 noname -0.0253 7 C4 -3.5128 1.4464 1.2890 C.3 1 noname -0.0055 8 C5 -4.3980 5.4119 -1.0106 C.3 1 noname -0.0281 9 C6 -4.4539 3.9980 1.2752 C.3 1 noname -0.0464 10 C7 -2.5399 0.5502 0.5633 C.2 1 noname -0.0705 11 C8 -4.3912 5.3834 0.5746 C.3 1 noname -0.0487 12 C9 -4.3877 6.8793 -1.6541 C.3 1 noname -0.0060 13 C10 -1.8072 -0.6250 1.1718 C.3 1 noname -0.0019 14 C11 -2.6771 1.9012 -1.5533 C.3 1 noname -0.0308 15 C12 -3.3629 1.3333 2.8763 C.3 1 noname -0.0425 16 C13 -2.3186 -1.1727 2.5869 C.3 1 noname 0.0629 17 C14 -3.7427 4.2473 -3.1602 C.3 1 noname -0.0448 18 C15 -2.7977 0.0186 3.5158 C.3 1 noname -0.0368 19 C16 -1.7783 3.5882 1.2963 C.3 1 noname -0.0585 20 C17 -2.2368 0.8294 -0.7247 C.2 1 noname -0.0768 21 C18 -4.3485 6.8551 -3.2517 C.3 1 noname 0.0595 22 C19 -1.8147 4.9093 -1.7167 C.3 1 noname -0.0591 23 C20 -3.7992 5.5752 -3.9691 C.3 1 noname -0.0259 24 C21 -1.5324 -1.8337 0.1145 C.3 1 noname -0.0340 25 C22 -4.9680 0.9074 1.0154 C.3 1 noname -0.0553 26 C23 -3.4117 -2.3176 2.4067 C.3 1 noname -0.0373 27 C24 -1.7407 -3.2942 0.6363 C.3 1 noname -0.0410 28 C25 -5.6920 7.6467 -1.2409 C.3 1 noname -0.0572 29 C26 -3.2454 7.7844 -1.0340 C.3 1 noname -0.0572 30 C27 -3.0870 -3.4175 1.3747 C.3 1 noname -0.0493 31 C28 -1.1910 -1.7633 3.4045 C.2 1 noname 0.1383 32 C29 -0.1344 -1.7245 -0.5967 C.3 1 noname -0.0616 33 C30 -1.8178 -4.4564 -0.3929 C.3 1 noname -0.0622 34 H1 -4.5122 2.7348 -1.0193 H 1 noname 0.0317 35 H2 -5.3635 4.9556 -1.2603 H 1 noname 0.0315 36 H3 -5.4659 3.6094 1.1723 H 1 noname 0.0272 37 H4 -4.3059 4.1848 2.3476 H 1 noname 0.0272 38 H5 -5.2345 5.9539 0.9697 H 1 noname 0.0270 39 H6 -3.4964 5.8662 0.9304 H 1 noname 0.0270 40 H7 -0.8538 -0.1349 1.4072 H 1 noname 0.0363 41 H8 -3.2389 1.4896 -2.4009 H 1 noname 0.0313 42 H9 -1.7546 2.2625 -1.9824 H 1 noname 0.0313 43 H10 -4.3104 1.5563 3.3868 H 1 noname 0.0276 44 H11 -2.7537 2.1378 3.2753 H 1 noname 0.0276 45 H12 -4.6950 3.7352 -3.2575 H 1 noname 0.0273 46 H13 -3.0167 3.6177 -3.6832 H 1 noname 0.0273 47 H14 -3.5308 -0.3603 4.2290 H 1 noname 0.0278 48 H15 -1.9607 0.3600 4.1545 H 1 noname 0.0278 49 H16 -1.6435 3.5869 2.3642 H 1 noname 0.0236 50 H17 -1.6125 4.6207 1.1027 H 1 noname 0.0236 51 H18 -0.9555 3.0260 0.8815 H 1 noname 0.0236 52 H19 -1.5845 0.2876 -1.2318 H 1 noname 0.0575 53 H20 -5.3359 7.0078 -3.7001 H 1 noname 0.0605 54 H21 -1.6594 5.6784 -2.4634 H 1 noname 0.0236 55 H22 -1.4505 5.3375 -0.8131 H 1 noname 0.0236 56 H23 -1.0596 4.1767 -1.9983 H 1 noname 0.0236 57 H24 -4.4032 5.3892 -4.8689 H 1 noname 0.0293 58 H25 -2.7984 5.7682 -4.3754 H 1 noname 0.0293 59 H26 -2.2655 -1.7394 -0.7018 H 1 noname 0.0309 60 H27 -5.1009 -0.0944 1.3910 H 1 noname 0.0239 61 H28 -5.7320 1.4797 1.5450 H 1 noname 0.0239 62 H29 -5.2425 0.8653 -0.0330 H 1 noname 0.0239 63 H30 -4.3660 -1.9181 2.1063 H 1 noname 0.0278 64 H31 -3.6131 -2.8448 3.3461 H 1 noname 0.0278 65 H32 -0.9274 -3.5560 1.3084 H 1 noname 0.0303 66 H33 -3.2095 8.8010 -1.4398 H 1 noname 0.0237 67 H34 -3.2738 7.9033 0.0570 H 1 noname 0.0237 68 H35 -2.2488 7.4094 -1.2566 H 1 noname 0.0237 69 H36 -5.6814 8.6441 -1.6803 H 1 noname 0.0237 70 H37 -6.5641 7.1005 -1.6003 H 1 noname 0.0237 71 H38 -5.7367 7.7285 -0.1549 H 1 noname 0.0237 72 H39 -3.8959 -3.4831 0.6470 H 1 noname 0.0270 73 H40 -3.1219 -4.3852 1.8751 H 1 noname 0.0270 74 H41 -0.0123 -2.5584 -1.2880 H 1 noname 0.0233 75 H42 -0.0791 -0.7853 -1.1471 H 1 noname 0.0233 76 H43 0.6573 -1.7542 0.1518 H 1 noname 0.0233 77 H44 -4.0469 8.8042 -3.5177 H 1 noname 0.2104 78 H45 -1.9639 -5.3993 0.1341 H 1 noname 0.0233 79 H46 -2.6536 -4.2861 -1.0714 H 1 noname 0.0233 80 H47 -0.8897 -4.4989 -0.9630 H 1 noname 0.0233 81 H48 0.7543 -1.7185 3.9386 H 1 noname 0.2213 @BOND 1 21 1 1 2 1 77 1 3 2 31 1 4 2 81 1 5 3 31 2 6 4 5 1 7 4 7 1 8 4 9 1 9 4 19 1 10 5 6 1 11 5 14 1 12 5 34 1 13 6 8 1 14 6 17 1 15 6 22 1 16 7 10 1 17 7 15 1 18 7 25 1 19 8 11 1 20 8 12 1 21 8 35 1 22 9 11 1 23 9 36 1 24 9 37 1 25 10 13 1 26 10 20 2 27 11 38 1 28 11 39 1 29 12 21 1 30 12 28 1 31 12 29 1 32 13 16 1 33 13 24 1 34 13 40 1 35 14 20 1 36 14 41 1 37 14 42 1 38 15 18 1 39 15 43 1 40 15 44 1 41 16 18 1 42 16 26 1 43 16 31 1 44 17 23 1 45 17 45 1 46 17 46 1 47 18 47 1 48 18 48 1 49 19 49 1 50 19 50 1 51 19 51 1 52 20 52 1 53 21 23 1 54 21 53 1 55 22 54 1 56 22 55 1 57 22 56 1 58 23 57 1 59 23 58 1 60 24 27 1 61 24 32 1 62 24 59 1 63 25 60 1 64 25 61 1 65 25 62 1 66 26 30 1 67 26 63 1 68 26 64 1 69 27 30 1 70 27 33 1 71 27 65 1 72 28 69 1 73 28 70 1 74 28 71 1 75 29 66 1 76 29 67 1 77 29 68 1 78 30 72 1 79 30 73 1 80 32 74 1 81 32 75 1 82 32 76 1 83 33 78 1 84 33 79 1 85 33 80 1 @SUBSTRUCTURE 1 noname 1