@MOLECULE 76959780 116 118 1 SMALL USER_CHARGES @ATOM 1 O1 2.2132 3.4610 2.5464 O.3 1 noname -0.3447 2 O2 -0.9534 4.3452 1.0343 O.3 1 noname -0.3440 3 O3 -0.8642 5.9995 -0.6627 O.3 1 noname -0.3434 4 O4 4.1184 4.9164 2.5757 O.3 1 noname -0.3466 5 O5 1.9952 3.9409 -0.4251 O.3 1 noname -0.3860 6 O6 4.6793 2.1553 1.3365 O.3 1 noname -0.3870 7 O7 6.7794 3.6621 1.2366 O.3 1 noname -0.2007 8 O8 -0.8466 8.2987 -1.9196 O.3 1 noname -0.3759 9 O9 0.4179 6.5043 -3.9628 O.3 1 noname -0.3896 10 O10 -7.0633 6.2619 1.4421 O.3 1 noname -0.3886 11 O11 -4.0680 2.8486 -3.0670 O.2 1 noname -0.3064 12 O12 -2.7265 9.5210 -5.8599 O.3 1 noname -0.2040 13 O13 8.5407 4.1723 -0.0711 O.2 1 noname -0.2537 14 O14 -1.2781 8.2526 -7.2340 O.2 1 noname -0.2531 15 N1 0.7040 6.7298 1.7423 N.3 1 noname -0.3012 16 C1 1.4444 5.5191 1.3724 C.3 1 noname 0.0692 17 C2 1.0972 4.3754 2.3935 C.3 1 noname 0.1049 18 C3 1.1923 5.0686 -0.0776 C.3 1 noname 0.1230 19 C4 -0.1568 3.5489 1.9282 C.3 1 noname 0.0860 20 C5 -0.3117 4.7389 -0.2123 C.3 1 noname 0.1857 21 C6 -1.7573 5.9917 -1.7931 C.3 1 noname 0.0928 22 C7 5.2023 2.4387 2.6259 C.3 1 noname 0.0961 23 C8 3.3315 3.9452 3.3078 C.3 1 noname 0.1612 24 C9 -3.2456 5.8924 -1.2621 C.3 1 noname -0.0052 25 C10 4.0382 2.6155 3.6263 C.3 1 noname 0.0298 26 C11 6.1975 3.6323 2.5315 C.3 1 noname 0.1217 27 C12 5.5188 4.9905 2.8229 C.3 1 noname 0.0876 28 C13 -1.5183 7.2887 -2.6759 C.3 1 noname 0.1101 29 C14 -3.5343 5.3219 0.1596 C.3 1 noname -0.0421 30 C15 -1.0598 3.0823 3.0860 C.3 1 noname -0.0359 31 C16 -4.6389 5.9125 1.0971 C.3 1 noname -0.0141 32 C17 -4.0958 5.0443 -2.2320 C.3 1 noname 0.0084 33 C18 5.9852 1.1608 2.9336 C.3 1 noname -0.0332 34 C19 -0.8672 7.1009 -4.0853 C.3 1 noname 0.0921 35 C20 1.0192 7.8012 0.7987 C.3 1 noname -0.0131 36 C21 1.0858 7.1413 3.0922 C.3 1 noname -0.0131 37 C22 5.7591 5.3777 4.2835 C.3 1 noname -0.0359 38 C23 -6.0498 6.1735 0.4437 C.3 1 noname 0.0751 39 C24 -0.6703 8.4392 -4.8616 C.3 1 noname 0.0624 40 C25 -4.0499 7.0929 1.9077 C.3 1 noname -0.0597 41 C26 -3.5295 3.7021 -2.3294 C.2 1 noname 0.1232 42 C27 8.0285 4.1460 1.0688 C.2 1 noname 0.1422 43 C28 -6.0671 7.3874 -0.3526 C.2 1 noname -0.0590 44 C29 -1.6363 8.6500 -0.7929 C.3 1 noname 0.0362 45 C30 -1.5553 8.7069 -6.1030 C.2 1 noname 0.1422 46 C31 8.7810 4.6387 2.2188 C.3 1 noname 0.0308 47 C32 -6.1967 7.4141 -1.6873 C.2 1 noname -0.0632 48 C33 -3.9541 8.8422 -5.4939 C.3 1 noname 0.0679 49 C34 9.1320 6.1125 2.0052 C.3 1 noname -0.0560 50 C35 -5.9762 8.5332 -2.3686 C.2 1 noname -0.0698 51 C36 -4.4637 9.4044 -4.1433 C.3 1 noname -0.0079 52 C37 -4.9997 8.3948 -3.2719 C.2 1 noname -0.0762 53 C38 -5.0344 9.1914 -6.5275 C.3 1 noname -0.0377 54 H1 2.4686 5.8418 1.3863 H 1 noname 0.0524 55 H2 0.9122 4.8282 3.3749 H 1 noname 0.0649 56 H3 1.4937 5.8737 -0.7539 H 1 noname 0.0671 57 H4 0.1519 2.6323 1.4085 H 1 noname 0.0629 58 H5 -0.4389 3.9193 -0.9233 H 1 noname 0.0951 59 H6 -1.4866 5.1445 -2.4373 H 1 noname 0.0635 60 H7 2.9975 4.4437 4.2195 H 1 noname 0.0923 61 H8 -3.6189 6.9083 -1.2207 H 1 noname 0.0334 62 H9 3.3327 1.7926 3.5119 H 1 noname 0.0349 63 H10 4.4591 2.6855 4.6293 H 1 noname 0.0349 64 H11 6.9695 3.4982 3.2892 H 1 noname 0.0667 65 H12 5.9802 5.7605 2.2046 H 1 noname 0.0630 66 H13 -2.4822 7.7169 -2.9132 H 1 noname 0.0658 67 H14 -3.6487 4.2395 0.1004 H 1 noname 0.0274 68 H15 -2.6194 5.4779 0.7312 H 1 noname 0.0274 69 H16 -0.4774 2.4752 3.7790 H 1 noname 0.0258 70 H17 -1.8837 2.4899 2.6881 H 1 noname 0.0258 71 H18 -1.4571 3.9516 3.6099 H 1 noname 0.0258 72 H19 -4.7849 5.1332 1.8469 H 1 noname 0.0329 73 H20 -5.1181 4.9812 -1.8591 H 1 noname 0.0347 74 H21 -4.0967 5.5106 -3.2173 H 1 noname 0.0347 75 H22 6.4480 1.2460 3.9168 H 1 noname 0.0260 76 H23 5.3067 0.3078 2.9241 H 1 noname 0.0260 77 H24 6.7588 1.0181 2.1791 H 1 noname 0.0260 78 H25 -1.4837 6.4122 -4.6718 H 1 noname 0.0634 79 H26 2.9427 4.1742 -0.3342 H 1 noname 0.2107 80 H27 0.4690 8.7010 1.0736 H 1 noname 0.0394 81 H28 0.7345 7.4944 -0.2077 H 1 noname 0.0394 82 H29 2.0893 8.0068 0.8268 H 1 noname 0.0394 83 H30 0.5356 8.0411 3.3671 H 1 noname 0.0394 84 H31 0.8508 6.3425 3.7956 H 1 noname 0.0394 85 H32 2.1559 7.3469 3.1203 H 1 noname 0.0394 86 H33 6.8310 5.4345 4.4727 H 1 noname 0.0258 87 H34 5.3032 6.3478 4.4820 H 1 noname 0.0258 88 H35 5.3141 4.6268 4.9364 H 1 noname 0.0258 89 H36 4.1082 2.8966 1.0454 H 1 noname 0.2109 90 H37 -6.3117 5.3001 -0.1642 H 1 noname 0.0648 91 H38 -0.7531 9.2766 -4.1689 H 1 noname 0.0400 92 H39 0.3388 8.3418 -5.2620 H 1 noname 0.0400 93 H40 -4.8192 7.5047 2.5610 H 1 noname 0.0234 94 H41 -3.7026 7.8664 1.2228 H 1 noname 0.0234 95 H42 -3.2134 6.7385 2.5099 H 1 noname 0.0234 96 H43 -2.6946 3.4609 -1.7955 H 1 noname 0.1041 97 H44 0.9950 7.0802 -3.4190 H 1 noname 0.2105 98 H45 -5.9774 8.2523 0.1207 H 1 noname 0.0603 99 H46 -1.1241 9.4201 -0.2161 H 1 noname 0.0529 100 H47 -2.6011 9.0294 -1.1294 H 1 noname 0.0529 101 H48 -1.7898 7.7700 -0.1682 H 1 noname 0.0529 102 H49 -7.0997 5.4222 1.9460 H 1 noname 0.2108 103 H50 8.1762 4.5362 3.1198 H 1 noname 0.0369 104 H51 9.6976 4.0591 2.3286 H 1 noname 0.0369 105 H52 -6.4596 6.5908 -2.1701 H 1 noname 0.0620 106 H53 -3.8661 7.7472 -5.4756 H 1 noname 0.0610 107 H54 9.6939 6.4804 2.8637 H 1 noname 0.0236 108 H55 8.2154 6.6921 1.8954 H 1 noname 0.0236 109 H56 9.7369 6.2150 1.1042 H 1 noname 0.0236 110 H57 -6.4780 9.3743 -2.2240 H 1 noname 0.0619 111 H58 -5.2227 10.1643 -4.3292 H 1 noname 0.0336 112 H59 -3.6629 9.8976 -3.5922 H 1 noname 0.0336 113 H60 -4.5998 7.4925 -3.3493 H 1 noname 0.0576 114 H61 -5.9647 8.6875 -6.2652 H 1 noname 0.0257 115 H62 -5.1949 10.2695 -6.5353 H 1 noname 0.0257 116 H63 -4.7107 8.8652 -7.5158 H 1 noname 0.0257 @BOND 1 17 1 1 2 23 1 1 3 2 19 1 4 2 20 1 5 20 3 1 6 21 3 1 7 4 23 1 8 4 27 1 9 18 5 1 10 5 79 1 11 22 6 1 12 6 89 1 13 26 7 1 14 7 42 1 15 28 8 1 16 8 44 1 17 34 9 1 18 9 97 1 19 38 10 1 20 10 102 1 21 11 41 2 22 12 45 1 23 12 48 1 24 13 42 2 25 14 45 2 26 16 15 1 27 15 35 1 28 15 36 1 29 16 17 1 30 16 18 1 31 16 54 1 32 17 19 1 33 17 55 1 34 18 20 1 35 18 56 1 36 19 30 1 37 19 57 1 38 20 58 1 39 21 24 1 40 21 28 1 41 21 59 1 42 22 25 1 43 22 26 1 44 22 33 1 45 23 25 1 46 23 60 1 47 24 29 1 48 24 32 1 49 24 61 1 50 25 62 1 51 25 63 1 52 26 27 1 53 26 64 1 54 27 37 1 55 27 65 1 56 28 34 1 57 28 66 1 58 29 31 1 59 29 67 1 60 29 68 1 61 30 69 1 62 30 70 1 63 30 71 1 64 31 38 1 65 31 40 1 66 31 72 1 67 32 41 1 68 32 73 1 69 32 74 1 70 33 75 1 71 33 76 1 72 33 77 1 73 34 39 1 74 34 78 1 75 35 80 1 76 35 81 1 77 35 82 1 78 36 83 1 79 36 84 1 80 36 85 1 81 37 86 1 82 37 87 1 83 37 88 1 84 38 43 1 85 38 90 1 86 39 45 1 87 39 91 1 88 39 92 1 89 40 93 1 90 40 94 1 91 40 95 1 92 41 96 1 93 42 46 1 94 43 47 2 95 43 98 1 96 44 99 1 97 44 100 1 98 44 101 1 99 46 49 1 100 46 103 1 101 46 104 1 102 47 50 1 103 47 105 1 104 48 51 1 105 48 53 1 106 48 106 1 107 49 107 1 108 49 108 1 109 49 109 1 110 50 52 2 111 50 110 1 112 51 52 1 113 51 111 1 114 51 112 1 115 52 113 1 116 53 114 1 117 53 115 1 118 53 116 1 @SUBSTRUCTURE 1 noname 1