@MOLECULE 76959210 83 85 1 SMALL USER_CHARGES @ATOM 1 O1 -5.0959 -7.6838 1.7527 O.3 1 noname -0.3408 2 O2 -3.6737 -5.9212 2.3214 O.3 1 noname -0.2103 3 O3 -7.3927 -5.3242 -0.8105 O.3 1 noname -0.3873 4 O4 -6.8823 -8.2786 -1.0342 O.3 1 noname -0.3874 5 O5 -6.5221 -4.2897 1.7116 O.3 1 noname -0.3849 6 O6 -2.5266 -8.6012 0.6520 O.3 1 noname -0.3934 7 O7 -5.2542 -4.2376 -4.5304 O.3 1 noname -0.2756 8 N1 -3.6384 -4.0772 3.8253 N.2 1 noname -0.3051 9 N2 -3.3566 -2.8321 3.7725 N.3 1 noname -0.0504 10 N3 -7.4654 -7.4335 -7.3477 N.3 1 noname -0.3160 11 C1 -6.7677 -6.1953 0.1261 C.3 1 noname 0.1134 12 C2 -5.9425 -7.3025 -0.6019 C.3 1 noname 0.1112 13 C3 -5.8967 -5.4555 1.1673 C.3 1 noname 0.1338 14 C4 -4.8591 -7.9699 0.3380 C.3 1 noname 0.1124 15 C5 -5.0819 -6.3011 2.1795 C.3 1 noname 0.1940 16 C6 -3.3893 -7.7463 -0.0983 C.3 1 noname 0.0722 17 C7 -3.4373 -4.6016 2.6087 C.2 1 noname 0.0787 18 C8 -2.9485 -3.5985 1.7552 C.2 1 noname 0.0426 19 C9 -2.9583 -2.4443 2.5461 C.2 1 noname -0.0740 20 C10 -2.3643 -3.7437 0.3961 C.3 1 noname 0.0596 21 C11 -2.6004 -1.0579 2.1735 C.3 1 noname 0.0271 22 C12 -3.0982 -3.7391 -0.9363 C.2 1 noname -0.0705 23 C13 -3.8464 -0.3143 1.6785 C.3 1 noname -0.0574 24 C14 -1.9914 -0.2791 3.3531 C.3 1 noname -0.0574 25 C15 -2.3902 -3.8890 -2.1701 C.2 1 noname -0.0453 26 C16 -4.4915 -3.5392 -1.0289 C.2 1 noname -0.0497 27 C17 -8.6066 -9.0499 -8.8488 C.3 1 noname -0.0257 28 C18 -3.1006 -4.0562 -3.3851 C.2 1 noname -0.0362 29 C19 -7.7364 -8.8620 -7.5981 C.3 1 noname 0.0001 30 C20 -5.1781 -3.7188 -2.2402 C.2 1 noname -0.0396 31 C21 -4.4994 -4.0628 -3.3992 C.2 1 noname -0.0042 32 C22 -0.9066 -3.8323 -2.3174 C.3 1 noname 0.0007 33 C23 -8.8643 -10.5422 -9.0734 C.3 1 noname -0.0590 34 C24 -9.9648 -8.3498 -8.6733 C.3 1 noname -0.0590 35 C25 -7.8934 -8.4940 -10.0929 C.3 1 noname -0.0590 36 C26 -6.6452 -7.2912 -6.1644 C.3 1 noname -0.0026 37 C27 -6.3963 -5.7946 -5.9543 C.3 1 noname -0.0165 38 C28 -5.5297 -5.6234 -4.7133 C.3 1 noname 0.0546 39 H1 -7.6309 -6.5891 0.6202 H 1 noname 0.0658 40 H2 -5.4639 -6.9233 -1.5196 H 1 noname 0.0657 41 H3 -5.0584 -5.1713 0.6051 H 1 noname 0.0682 42 H4 -4.9924 -9.0478 0.2634 H 1 noname 0.0657 43 H5 -5.5703 -6.2197 3.1536 H 1 noname 0.0956 44 H6 -3.2644 -7.9852 -1.1585 H 1 noname 0.0591 45 H7 -3.0782 -6.7176 0.0550 H 1 noname 0.0591 46 H8 -6.6340 -5.0372 -1.3652 H 1 noname 0.2106 47 H9 -6.4119 -9.0008 -1.5006 H 1 noname 0.2106 48 H10 -7.3572 -4.5446 2.1566 H 1 noname 0.2108 49 H11 -1.5987 -8.4558 0.3723 H 1 noname 0.2101 50 H12 -1.6264 -4.5459 0.4017 H 1 noname 0.0368 51 H13 -1.7597 -2.8461 0.2663 H 1 noname 0.0368 52 H14 -1.9301 -1.0868 1.3145 H 1 noname 0.0360 53 H15 -3.4099 -2.2193 4.5319 H 1 noname 0.1751 54 H16 -1.7447 0.7328 3.0317 H 1 noname 0.0237 55 H17 -1.0866 -0.7832 3.6928 H 1 noname 0.0237 56 H18 -2.7115 -0.2354 4.1702 H 1 noname 0.0237 57 H19 -3.5763 0.7059 1.4058 H 1 noname 0.0237 58 H20 -4.2538 -0.8275 0.8075 H 1 noname 0.0237 59 H21 -4.5951 -0.2925 2.4705 H 1 noname 0.0237 60 H22 -5.0514 -3.2612 -0.2075 H 1 noname 0.0626 61 H23 -2.6181 -4.1484 -4.2912 H 1 noname 0.0653 62 H24 -6.7936 -9.3933 -7.7283 H 1 noname 0.0433 63 H25 -8.2336 -9.2742 -6.7200 H 1 noname 0.0433 64 H26 -6.2016 -3.5932 -2.2938 H 1 noname 0.0650 65 H27 -0.5456 -4.7765 -2.7251 H 1 noname 0.0280 66 H28 -0.6393 -3.0193 -2.9923 H 1 noname 0.0280 67 H29 -0.4511 -3.6597 -1.3423 H 1 noname 0.0280 68 H30 -9.4822 -10.6746 -9.9615 H 1 noname 0.0236 69 H31 -9.3801 -10.9563 -8.2070 H 1 noname 0.0236 70 H32 -7.9142 -11.0583 -9.2115 H 1 noname 0.0236 71 H33 -10.5668 -8.4947 -9.5703 H 1 noname 0.0236 72 H34 -10.4844 -8.7749 -7.8145 H 1 noname 0.0236 73 H35 -9.8058 -7.2838 -8.5106 H 1 noname 0.0236 74 H36 -8.5264 -8.6366 -10.9687 H 1 noname 0.0236 75 H37 -7.6982 -7.4305 -9.9550 H 1 noname 0.0236 76 H38 -6.9500 -9.0208 -10.2367 H 1 noname 0.0236 77 H39 -6.9767 -7.0335 -8.1512 H 1 noname 0.1222 78 H40 -7.1768 -7.6955 -5.3030 H 1 noname 0.0428 79 H41 -5.6965 -7.8190 -6.2617 H 1 noname 0.0428 80 H42 -7.3484 -5.2852 -5.8057 H 1 noname 0.0303 81 H43 -5.8859 -5.3488 -6.8080 H 1 noname 0.0303 82 H44 -6.0624 -6.0059 -3.8426 H 1 noname 0.0572 83 H45 -4.5818 -6.1520 -4.8140 H 1 noname 0.0572 @BOND 1 1 14 1 2 1 15 1 3 15 2 1 4 2 17 1 5 11 3 1 6 3 46 1 7 12 4 1 8 4 47 1 9 13 5 1 10 5 48 1 11 6 16 1 12 6 49 1 13 7 31 1 14 7 38 1 15 8 9 1 16 8 17 2 17 9 19 1 18 9 53 1 19 10 29 1 20 10 36 1 21 10 77 1 22 11 12 1 23 11 13 1 24 11 39 1 25 12 14 1 26 12 40 1 27 13 15 1 28 13 41 1 29 14 16 1 30 14 42 1 31 15 43 1 32 16 44 1 33 16 45 1 34 17 18 1 35 18 19 2 36 18 20 1 37 19 21 1 38 20 22 1 39 20 50 1 40 20 51 1 41 21 23 1 42 21 24 1 43 21 52 1 44 22 25 2 45 22 26 1 46 23 57 1 47 23 58 1 48 23 59 1 49 24 54 1 50 24 55 1 51 24 56 1 52 25 28 1 53 25 32 1 54 26 30 2 55 26 60 1 56 27 29 1 57 27 33 1 58 27 34 1 59 27 35 1 60 28 31 2 61 28 61 1 62 29 62 1 63 29 63 1 64 30 31 1 65 30 64 1 66 32 65 1 67 32 66 1 68 32 67 1 69 33 68 1 70 33 69 1 71 33 70 1 72 34 71 1 73 34 72 1 74 34 73 1 75 35 74 1 76 35 75 1 77 35 76 1 78 36 37 1 79 36 78 1 80 36 79 1 81 37 38 1 82 37 80 1 83 37 81 1 84 38 82 1 85 38 83 1 @SUBSTRUCTURE 1 noname 1