@MOLECULE 36609 144 147 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2643 -1.4998 -1.2560 O.2 1 noname -0.2650 2 C1 -0.2434 -0.2876 -1.6014 C.2 1 noname 0.1101 3 N1 -0.5177 0.6507 -0.6242 N.3 1 noname -0.0342 4 C2 -0.1753 0.0092 -2.9914 C.2 1 noname 0.2053 5 C3 -1.6404 0.3167 0.2882 C.3 1 noname 0.1034 6 C4 0.3552 1.8170 -0.5465 C.3 1 noname 0.0071 7 O2 -0.4670 1.1905 -3.3160 O.2 1 noname -0.2467 8 C5 -0.0414 -0.9734 -4.1214 C.3 1 noname 0.2385 9 C6 -2.9095 0.0894 -0.5023 C.2 1 noname 0.1504 10 C7 -1.8756 1.3658 1.4969 C.3 1 noname -0.0274 11 C8 0.0307 2.7978 0.6886 C.3 1 noname -0.0398 12 O3 0.7661 -0.3091 -5.1463 O.3 1 noname -0.3396 13 O4 0.6593 -2.1477 -3.7076 O.3 1 noname -0.3589 14 C9 -1.4701 -1.3589 -4.6808 C.3 1 noname 0.0184 15 O5 -3.0103 -1.0844 -0.8845 O.2 1 noname -0.2473 16 O6 -3.8433 1.0282 -0.8988 O.3 1 noname -0.1991 17 C10 -0.7778 2.3987 2.0308 C.3 1 noname -0.0500 18 C11 0.9364 -1.0565 -6.3780 C.3 1 noname 0.0643 19 C12 -1.3649 -2.0257 -6.0789 C.3 1 noname -0.0426 20 C13 -2.3293 -2.2777 -3.7964 C.3 1 noname -0.0569 21 C14 -5.0371 0.6609 -1.6015 C.3 1 noname 0.0768 22 C15 1.9651 -0.4166 -7.3294 C.3 1 noname 0.0038 23 C16 -0.4364 -1.2678 -7.0622 C.3 1 noname -0.0260 24 C17 -5.1111 1.5252 -2.9207 C.3 1 noname -0.0165 25 C18 -6.1092 0.6908 -0.4792 C.3 1 noname 0.0339 26 C19 3.4742 -0.4503 -6.8861 C.3 1 noname 0.0807 27 C20 -4.7059 0.7204 -4.2128 C.3 1 noname -0.0452 28 C21 -6.2944 2.5171 -3.1372 C.3 1 noname -0.0600 29 C22 -7.4044 -0.0094 -0.6943 C.2 1 noname 0.1391 30 O7 4.3735 0.0204 -7.9189 O.3 1 noname -0.3768 31 C23 3.8936 -1.7649 -6.4110 C.2 1 noname -0.0505 32 C24 -5.6632 -0.2984 -4.9260 C.3 1 noname -0.0384 33 O8 -8.3408 0.7710 -0.9604 O.2 1 noname -0.2962 34 C25 -7.7409 -1.4651 -0.4544 C.3 1 noname 0.0332 35 C26 4.4194 1.4454 -7.9325 C.3 1 noname 0.0364 36 C27 3.9847 -1.9060 -5.0784 C.2 1 noname -0.0564 37 C28 4.0754 -2.8726 -7.3445 C.3 1 noname -0.0411 38 C29 -6.9010 0.3674 -5.6626 C.3 1 noname -0.0213 39 C30 -4.8140 -1.2509 -5.8485 C.3 1 noname -0.0478 40 C31 -6.7221 -2.5335 -0.4273 C.2 1 noname -0.0631 41 C32 -8.6120 -1.5971 0.8086 C.3 1 noname -0.0520 42 C33 4.1695 -3.0393 -4.3879 C.2 1 noname -0.0612 43 C34 -6.7167 0.4989 -7.2085 C.3 1 noname 0.0834 44 C35 -5.6183 -1.9685 -6.9667 C.3 1 noname -0.0242 45 C36 -5.9394 -3.0406 -1.3972 C.2 1 noname -0.0549 46 C37 3.3456 -3.1767 -3.3535 C.2 1 noname -0.0641 47 O9 -5.5990 1.4097 -7.2985 O.3 1 noname -0.3786 48 C38 -6.3919 -0.9190 -7.8439 C.3 1 noname 0.0803 49 C39 -5.0417 -4.2072 -1.1911 C.3 1 noname 0.1081 50 C40 -6.0337 -2.5349 -2.7426 C.3 1 noname -0.0412 51 C41 3.1799 -4.2527 -2.5985 C.2 1 noname -0.0695 52 C42 -5.6271 2.1809 -8.4883 C.3 1 noname 0.0361 53 O10 -7.5609 -1.5546 -8.3359 O.3 1 noname -0.3903 54 O11 -5.0549 -5.0985 -2.3115 O.3 1 noname -0.3854 55 C43 -3.5482 -3.9773 -0.7151 C.3 1 noname 0.1452 56 C44 1.9311 -4.3869 -2.1333 C.2 1 noname -0.0759 57 O12 -3.3857 -3.9626 0.7174 O.3 1 noname -0.3704 58 C45 -2.6006 -5.0970 -1.0323 C.2 1 noname 0.1576 59 C46 1.3094 -5.4785 -1.4147 C.3 1 noname -0.0252 60 C47 -4.1535 -3.0549 1.5306 C.3 1 noname 0.0367 61 O13 -2.8358 -6.2488 -0.5696 O.2 1 noname -0.2867 62 C48 -1.3540 -4.8742 -1.8161 C.3 1 noname 0.0182 63 C49 -0.1130 -5.1130 -0.8947 C.3 1 noname -0.0376 64 C50 2.0828 -6.0331 -0.2095 C.3 1 noname -0.0590 65 C51 -1.4177 -5.7199 -3.1144 C.3 1 noname -0.0554 66 H1 -1.3239 -0.6424 0.6982 H 1 noname 0.0580 67 H2 1.3450 1.3919 -0.3797 H 1 noname 0.0436 68 H3 0.1444 2.3628 -1.4661 H 1 noname 0.0436 69 H4 -2.6672 2.0160 1.1243 H 1 noname 0.0288 70 H5 -2.0564 0.7274 2.3617 H 1 noname 0.0288 71 H6 1.0211 3.0584 1.0620 H 1 noname 0.0280 72 H7 -0.5997 3.5629 0.2356 H 1 noname 0.0280 73 H8 0.6819 -2.1856 -2.7486 H 1 noname 0.2141 74 H9 -2.0041 -0.4093 -4.7167 H 1 noname 0.0360 75 H10 -1.2985 3.2853 2.3928 H 1 noname 0.0268 76 H11 -0.0997 1.8575 2.6905 H 1 noname 0.0268 77 H12 1.3530 -2.0091 -6.0508 H 1 noname 0.0605 78 H13 -0.8947 -2.9950 -5.9129 H 1 noname 0.0272 79 H14 -2.3639 -1.9716 -6.5115 H 1 noname 0.0272 80 H15 -2.1286 -2.0631 -2.7468 H 1 noname 0.0235 81 H16 -3.3842 -2.1028 -4.0078 H 1 noname 0.0235 82 H17 -2.0841 -3.3185 -4.0078 H 1 noname 0.0235 83 H18 -5.0752 -0.3502 -2.0070 H 1 noname 0.0617 84 H19 1.9139 -1.0191 -8.2363 H 1 noname 0.0323 85 H20 1.6934 0.6385 -7.3599 H 1 noname 0.0323 86 H21 -0.8714 -0.2799 -7.2141 H 1 noname 0.0293 87 H22 -0.2689 -1.9264 -7.9144 H 1 noname 0.0293 88 H23 -4.3400 2.2672 -2.7133 H 1 noname 0.0327 89 H24 -5.6655 0.1608 0.3636 H 1 noname 0.0373 90 H25 -6.3951 1.7375 -0.3753 H 1 noname 0.0373 91 H26 3.6336 0.2282 -6.0480 H 1 noname 0.0652 92 H27 -4.5481 1.4946 -4.9636 H 1 noname 0.0273 93 H28 -3.8707 0.1020 -3.8837 H 1 noname 0.0273 94 H29 -6.6795 2.8399 -2.1699 H 1 noname 0.0234 95 H30 -5.9437 3.3844 -3.6965 H 1 noname 0.0234 96 H31 -7.0872 2.0203 -3.6965 H 1 noname 0.0234 97 H32 -6.1314 -0.9008 -4.1476 H 1 noname 0.0304 98 H33 -8.1866 -1.6999 -1.4210 H 1 noname 0.0423 99 H34 4.4314 1.8184 -6.9084 H 1 noname 0.0529 100 H35 5.3205 1.7750 -8.4498 H 1 noname 0.0529 101 H36 3.5414 1.8323 -8.4498 H 1 noname 0.0529 102 H37 3.8984 -0.9938 -4.4880 H 1 noname 0.0623 103 H38 4.2271 -3.7967 -6.7866 H 1 noname 0.0277 104 H39 3.1892 -2.9683 -7.9719 H 1 noname 0.0277 105 H40 4.9457 -2.6800 -7.9719 H 1 noname 0.0277 106 H41 -7.7391 -0.3159 -5.5251 H 1 noname 0.0297 107 H42 -6.9634 1.3889 -5.2876 H 1 noname 0.0297 108 H43 -4.1064 -0.6068 -6.3707 H 1 noname 0.0270 109 H44 -4.4496 -2.0472 -5.1994 H 1 noname 0.0270 110 H45 -6.5019 -3.0572 0.5029 H 1 noname 0.0583 111 H46 -8.7675 -2.6522 1.0341 H 1 noname 0.0241 112 H47 -8.1100 -1.1164 1.6482 H 1 noname 0.0241 113 H48 -9.5752 -1.1164 0.6376 H 1 noname 0.0241 114 H49 4.9234 -3.7835 -4.6448 H 1 noname 0.0622 115 H50 -7.5569 0.9254 -7.7564 H 1 noname 0.0630 116 H51 -4.8838 -2.4427 -7.6176 H 1 noname 0.0294 117 H52 -6.3717 -2.5742 -6.4629 H 1 noname 0.0294 118 H53 2.7375 -2.3097 -3.0955 H 1 noname 0.0622 119 H54 -5.7773 -0.6910 -8.7148 H 1 noname 0.0627 120 H55 -5.5947 -4.6868 -0.3835 H 1 noname 0.0680 121 H56 -6.0827 -3.3695 -3.4419 H 1 noname 0.0277 122 H57 -6.9327 -1.9262 -2.8398 H 1 noname 0.0277 123 H58 -5.1571 -1.9262 -2.9642 H 1 noname 0.0277 124 H59 3.9862 -4.9538 -2.3828 H 1 noname 0.0619 125 H60 -5.6474 1.5161 -9.3518 H 1 noname 0.0529 126 H61 -6.5174 2.8097 -8.4928 H 1 noname 0.0529 127 H62 -4.7379 2.8097 -8.5347 H 1 noname 0.0529 128 H63 -8.1003 -1.8479 -7.5979 H 1 noname 0.2105 129 H64 -5.0512 -6.0060 -1.9985 H 1 noname 0.2110 130 H65 -3.2747 -3.0256 -1.1709 H 1 noname 0.0717 131 H66 1.3481 -3.4966 -2.3688 H 1 noname 0.0578 132 H67 1.3313 -6.2061 -2.2261 H 1 noname 0.0343 133 H68 -3.9725 -3.2689 2.5839 H 1 noname 0.0529 134 H69 -3.8549 -2.0297 1.3116 H 1 noname 0.0529 135 H70 -5.2140 -3.1792 1.3116 H 1 noname 0.0529 136 H71 -1.2990 -3.8348 -2.1397 H 1 noname 0.0381 137 H72 -0.3970 -5.9830 -0.3026 H 1 noname 0.0279 138 H73 0.0354 -4.1483 -0.4095 H 1 noname 0.0279 139 H74 2.0654 -7.1226 -0.2367 H 1 noname 0.0236 140 H75 3.1150 -5.6851 -0.2488 H 1 noname 0.0236 141 H76 1.6170 -5.6851 0.7125 H 1 noname 0.0236 142 H77 -1.4051 -6.7795 -2.8588 H 1 noname 0.0238 143 H78 -2.3352 -5.4874 -3.6549 H 1 noname 0.0238 144 H79 -0.5574 -5.4874 -3.7420 H 1 noname 0.0238 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 3 6 1 6 4 7 2 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 8 12 1 12 8 13 1 13 14 8 1 14 9 15 2 15 9 16 1 16 10 17 1 17 11 17 1 18 18 12 1 19 14 19 1 20 14 20 1 21 21 16 1 22 18 22 1 23 18 23 1 24 19 23 1 25 24 21 1 26 21 25 1 27 26 22 1 28 24 27 1 29 24 28 1 30 25 29 1 31 26 30 1 32 26 31 1 33 32 27 1 34 29 33 2 35 34 29 1 36 30 35 1 37 31 36 2 38 31 37 1 39 32 38 1 40 32 39 1 41 34 40 1 42 34 41 1 43 36 42 1 44 43 38 1 45 39 44 1 46 40 45 2 47 42 46 2 48 43 47 1 49 48 43 1 50 44 48 1 51 49 45 1 52 45 50 1 53 46 51 1 54 47 52 1 55 48 53 1 56 49 54 1 57 55 49 1 58 51 56 2 59 55 57 1 60 55 58 1 61 59 56 1 62 57 60 1 63 58 61 2 64 62 58 1 65 59 63 1 66 59 64 1 67 62 65 1 68 62 63 1 69 5 66 1 70 6 67 1 71 6 68 1 72 10 69 1 73 10 70 1 74 11 71 1 75 11 72 1 76 13 73 1 77 14 74 1 78 17 75 1 79 17 76 1 80 18 77 1 81 19 78 1 82 19 79 1 83 20 80 1 84 20 81 1 85 20 82 1 86 21 83 1 87 22 84 1 88 22 85 1 89 23 86 1 90 23 87 1 91 24 88 1 92 25 89 1 93 25 90 1 94 26 91 1 95 27 92 1 96 27 93 1 97 28 94 1 98 28 95 1 99 28 96 1 100 32 97 1 101 34 98 1 102 35 99 1 103 35 100 1 104 35 101 1 105 36 102 1 106 37 103 1 107 37 104 1 108 37 105 1 109 38 106 1 110 38 107 1 111 39 108 1 112 39 109 1 113 40 110 1 114 41 111 1 115 41 112 1 116 41 113 1 117 42 114 1 118 43 115 1 119 44 116 1 120 44 117 1 121 46 118 1 122 48 119 1 123 49 120 1 124 50 121 1 125 50 122 1 126 50 123 1 127 51 124 1 128 52 125 1 129 52 126 1 130 52 127 1 131 53 128 1 132 54 129 1 133 55 130 1 134 56 131 1 135 59 132 1 136 60 133 1 137 60 134 1 138 60 135 1 139 62 136 1 140 63 137 1 141 63 138 1 142 64 139 1 143 64 140 1 144 64 141 1 145 65 142 1 146 65 143 1 147 65 144 1 @SUBSTRUCTURE 1 noname 1