@MOLECULE 50260264 157 162 1 SMALL USER_CHARGES @ATOM 1 O1 0.5485 -0.9570 -4.6287 O.2 1 noname -0.2650 2 C1 0.6134 -1.8250 -5.5576 C.2 1 noname 0.1101 3 N1 0.4323 -1.2977 -6.8196 N.3 1 noname -0.0342 4 C2 0.9305 -3.1918 -5.2208 C.2 1 noname 0.2053 5 C3 -0.9125 -0.9467 -7.3109 C.3 1 noname 0.1034 6 C4 1.5749 -0.6431 -7.4382 C.3 1 noname 0.0071 7 O2 1.2771 -3.9670 -6.1308 O.2 1 noname -0.2467 8 C5 0.8757 -3.6894 -3.7947 C.3 1 noname 0.2385 9 C6 -1.1833 -1.1707 -8.7530 C.2 1 noname 0.1504 10 C7 -1.1574 0.5498 -6.9375 C.3 1 noname -0.0274 11 C8 1.4494 0.9046 -7.2360 C.3 1 noname -0.0398 12 O3 1.6504 -2.6906 -3.0823 O.3 1 noname -0.3397 13 O4 -0.4978 -3.6238 -3.3992 O.3 1 noname -0.3589 14 C9 1.5097 -5.1238 -3.5251 C.3 1 noname 0.0184 15 O5 -0.4201 -0.7231 -9.6398 O.2 1 noname -0.2473 16 O6 -2.3361 -1.8176 -9.1012 O.3 1 noname -0.1991 17 C10 0.0004 1.4645 -7.4634 C.3 1 noname -0.0500 18 C11 1.6949 -2.7891 -1.6398 C.3 1 noname 0.0624 19 C12 2.4729 -5.1691 -2.3027 C.3 1 noname -0.0426 20 C13 0.5687 -6.3390 -3.4108 C.3 1 noname -0.0569 21 C14 -2.6914 -2.3148 -10.4133 C.3 1 noname 0.0768 22 C15 2.6855 -1.7179 -1.1597 C.3 1 noname -0.0158 23 C16 2.1275 -4.1953 -1.1397 C.3 1 noname -0.0261 24 C17 -4.1445 -2.8922 -10.5984 C.3 1 noname -0.0165 25 C18 -1.6183 -3.3523 -10.8687 C.3 1 noname 0.0339 26 C19 2.2228 -0.2705 -1.5255 C.3 1 noname 0.0092 27 C20 -4.6232 -3.9566 -9.5631 C.3 1 noname -0.0452 28 C21 -5.1393 -1.7301 -10.6905 C.3 1 noname -0.0600 29 C22 -1.5042 -4.5765 -10.0211 C.2 1 noname 0.1391 30 C23 0.9441 0.1326 -0.9306 C.2 1 noname -0.0645 31 C24 3.3327 0.7050 -1.3849 C.2 1 noname -0.0341 32 C25 -5.7836 -4.9568 -9.8048 C.3 1 noname -0.0384 33 O7 -1.7804 -5.6427 -10.6143 O.2 1 noname -0.2962 34 C26 -1.1176 -4.5583 -8.5694 C.3 1 noname 0.0332 35 C27 -0.0404 0.6396 -1.7661 C.2 1 noname -0.0634 36 C28 0.5935 -0.0443 0.4690 C.3 1 noname -0.0430 37 C29 3.9332 1.0555 -0.1404 C.2 1 noname -0.0846 38 C30 3.8481 1.3143 -2.5676 C.2 1 noname -0.0441 39 C31 -5.8543 -5.5475 -11.2539 C.3 1 noname -0.0213 40 C32 -5.7015 -6.0151 -8.6537 C.3 1 noname -0.0478 41 C33 -2.2194 -4.2279 -7.6488 C.2 1 noname -0.0631 42 C34 -0.0827 -5.6572 -8.2376 C.3 1 noname -0.0520 43 C35 -1.4135 0.9593 -1.6307 C.2 1 noname -0.0629 44 N2 3.6703 0.6049 1.0992 N.3 1 noname -0.0884 45 C36 4.9716 2.0030 -0.0726 C.2 1 noname -0.0321 46 C37 4.9147 2.2561 -2.5065 C.2 1 noname -0.0519 47 C38 -6.6012 -6.9229 -11.3324 C.3 1 noname 0.0834 48 C39 -5.2970 -7.4640 -9.0569 C.3 1 noname -0.0242 49 C40 -2.7130 -4.5375 -6.4348 C.2 1 noname -0.0549 50 C41 -2.1665 1.8537 -2.2637 C.2 1 noname -0.0644 51 C42 4.4674 1.2392 1.9805 C.2 1 noname -0.1321 52 C43 5.2833 2.1289 1.2816 C.2 1 noname -0.0379 53 C44 5.4819 2.6154 -1.2532 C.2 1 noname -0.0396 54 O8 -6.5823 -7.4652 -12.6598 O.3 1 noname -0.3786 55 C45 -6.0117 -7.9911 -10.3437 C.3 1 noname 0.0803 56 C46 -3.9339 -3.8219 -6.0512 C.3 1 noname 0.1081 57 C47 -2.1630 -5.5544 -5.5975 C.3 1 noname -0.0412 58 C48 -3.4589 1.7006 -1.9589 C.2 1 noname -0.0695 59 C49 6.2554 3.0189 1.9302 C.3 1 noname 0.0077 60 C50 -7.8129 -7.1440 -13.3117 C.3 1 noname 0.0361 61 O9 -7.0514 -8.8865 -9.9658 O.3 1 noname -0.3903 62 O10 -5.0078 -4.7490 -5.9203 O.3 1 noname -0.3854 63 C51 -3.8803 -2.8016 -4.8347 C.3 1 noname 0.1452 64 C52 -4.3712 1.6061 -2.9273 C.2 1 noname -0.0759 65 O11 -2.8399 -1.8470 -5.1043 O.3 1 noname -0.3704 66 C53 -5.2276 -2.1084 -4.6138 C.2 1 noname 0.1576 67 C54 -5.7403 1.2321 -2.6333 C.3 1 noname -0.0252 68 C55 -2.3961 -1.1973 -3.8978 C.3 1 noname 0.0367 69 O12 -6.1954 -2.3812 -5.3740 O.2 1 noname -0.2867 70 C56 -5.4442 -1.2504 -3.4050 C.3 1 noname 0.0182 71 C57 -6.2544 0.0706 -3.5377 C.3 1 noname -0.0376 72 C58 -6.6898 2.4388 -2.7190 C.3 1 noname -0.0590 73 C59 -5.9248 -2.1231 -2.2418 C.3 1 noname -0.0554 74 H1 -1.5733 -1.6812 -6.8507 H 1 noname 0.0580 75 H2 2.4465 -0.9878 -6.8818 H 1 noname 0.0436 76 H3 1.4909 -0.8532 -8.5045 H 1 noname 0.0436 77 H4 -2.0580 0.8551 -7.4702 H 1 noname 0.0288 78 H5 -1.1231 0.6036 -5.8493 H 1 noname 0.0288 79 H6 1.6766 1.0849 -6.1853 H 1 noname 0.0280 80 H7 2.0678 1.3553 -8.0123 H 1 noname 0.0280 81 H8 -0.5551 -3.6210 -2.4409 H 1 noname 0.2141 82 H9 2.0466 -5.2765 -4.4613 H 1 noname 0.0360 83 H10 -0.1306 1.5077 -8.5446 H 1 noname 0.0268 84 H11 -0.0573 2.3774 -6.8705 H 1 noname 0.0268 85 H12 0.6748 -2.6140 -1.2978 H 1 noname 0.0604 86 H13 2.3657 -6.1700 -1.8848 H 1 noname 0.0272 87 H14 3.4396 -4.8374 -2.6817 H 1 noname 0.0272 88 H15 0.3935 -6.5653 -2.3591 H 1 noname 0.0235 89 H16 -0.3801 -6.1107 -3.8963 H 1 noname 0.0235 90 H17 1.0273 -7.2005 -3.8963 H 1 noname 0.0235 91 H18 -2.6706 -1.3806 -10.9744 H 1 noname 0.0617 92 H19 2.6828 -1.7772 -0.0713 H 1 noname 0.0302 93 H20 3.6074 -1.8965 -1.7130 H 1 noname 0.0302 94 H21 3.0543 -4.0460 -0.5856 H 1 noname 0.0293 95 H22 1.2561 -4.6186 -0.6402 H 1 noname 0.0293 96 H23 -4.1277 -3.4518 -11.5337 H 1 noname 0.0327 97 H24 -1.9428 -3.7216 -11.8416 H 1 noname 0.0373 98 H25 -0.6521 -2.8580 -10.7680 H 1 noname 0.0373 99 H26 1.9423 -0.2050 -2.5767 H 1 noname 0.0400 100 H27 -3.7549 -4.6040 -9.4408 H 1 noname 0.0273 101 H28 -4.9786 -3.3573 -8.7249 H 1 noname 0.0273 102 H29 -5.4153 -1.4077 -9.6865 H 1 noname 0.0234 103 H30 -4.6789 -0.8993 -11.2252 H 1 noname 0.0234 104 H31 -6.0312 -2.0567 -11.2252 H 1 noname 0.0234 105 H32 -6.7363 -4.4293 -9.7592 H 1 noname 0.0304 106 H33 -0.5861 -3.6358 -8.3358 H 1 noname 0.0423 107 H34 0.3582 0.8319 -2.7622 H 1 noname 0.0622 108 H35 0.5362 -1.1085 0.6975 H 1 noname 0.0276 109 H36 1.3539 0.4216 1.0957 H 1 noname 0.0276 110 H37 -0.3727 0.4216 0.6631 H 1 noname 0.0276 111 H38 3.4190 1.0554 -3.5356 H 1 noname 0.0626 112 H39 -6.4561 -4.8471 -11.8329 H 1 noname 0.0297 113 H40 -4.8235 -5.7502 -11.5444 H 1 noname 0.0297 114 H41 -4.8999 -5.6685 -8.0013 H 1 noname 0.0270 115 H42 -6.7179 -6.1013 -8.2696 H 1 noname 0.0270 116 H43 -2.9320 -3.4782 -7.9925 H 1 noname 0.0583 117 H44 0.0093 -5.7550 -7.1559 H 1 noname 0.0241 118 H45 -0.4118 -6.6060 -8.6614 H 1 noname 0.0241 119 H46 0.8841 -5.3857 -8.6614 H 1 noname 0.0241 120 H47 -2.0051 0.4109 -0.8975 H 1 noname 0.0622 121 H48 2.9834 -0.0982 1.3314 H 1 noname 0.1522 122 H49 5.2987 2.7040 -3.4231 H 1 noname 0.0622 123 H50 -7.6565 -6.7397 -11.1298 H 1 noname 0.0630 124 H51 -4.2364 -7.4165 -9.3036 H 1 noname 0.0294 125 H52 -5.6393 -8.1032 -8.2431 H 1 noname 0.0294 126 H53 -1.7762 2.6119 -2.9425 H 1 noname 0.0622 127 H54 4.4546 1.0654 3.0565 H 1 noname 0.0792 128 H55 6.2903 3.3445 -1.1985 H 1 noname 0.0629 129 H56 -5.2651 -8.5623 -10.8955 H 1 noname 0.0627 130 H57 -4.1216 -3.2394 -6.9531 H 1 noname 0.0680 131 H58 -2.3098 -5.2830 -4.5521 H 1 noname 0.0277 132 H59 -2.6624 -6.5017 -5.8005 H 1 noname 0.0277 133 H60 -1.0968 -5.6549 -5.8005 H 1 noname 0.0277 134 H61 -3.7704 1.6525 -0.9154 H 1 noname 0.0619 135 H62 6.1612 2.9327 3.0127 H 1 noname 0.0280 136 H63 7.2641 2.7359 1.6296 H 1 noname 0.0280 137 H64 6.0621 4.0487 1.6296 H 1 noname 0.0280 138 H65 -8.5793 -6.9440 -12.5628 H 1 noname 0.0529 139 H66 -7.6743 -6.2604 -13.9347 H 1 noname 0.0529 140 H67 -8.1238 -7.9826 -13.9347 H 1 noname 0.0529 141 H68 -7.1031 -8.9310 -9.0082 H 1 noname 0.2105 142 H69 -5.1860 -4.9029 -4.9896 H 1 noname 0.2110 143 H70 -3.6106 -3.2708 -3.8886 H 1 noname 0.0717 144 H71 -4.0081 1.8283 -3.9308 H 1 noname 0.0578 145 H72 -5.6641 0.8947 -1.5997 H 1 noname 0.0343 146 H73 -2.1242 -1.9505 -3.1584 H 1 noname 0.0529 147 H74 -1.5289 -0.5748 -4.1182 H 1 noname 0.0529 148 H75 -3.1995 -0.5748 -3.5038 H 1 noname 0.0529 149 H76 -4.4377 -0.8666 -3.2382 H 1 noname 0.0381 150 H77 -7.2576 -0.1617 -3.1802 H 1 noname 0.0279 151 H78 -6.1056 0.4059 -4.5641 H 1 noname 0.0279 152 H79 -6.9495 2.7689 -1.7132 H 1 noname 0.0236 153 H80 -6.1970 3.2518 -3.2523 H 1 noname 0.0236 154 H81 -7.5958 2.1511 -3.2523 H 1 noname 0.0236 155 H82 -5.8152 -3.1747 -2.5071 H 1 noname 0.0238 156 H83 -5.3281 -1.9079 -1.3554 H 1 noname 0.0238 157 H84 -6.9731 -1.9079 -2.0351 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 2 37 30 36 1 38 31 37 2 39 31 38 1 40 32 39 1 41 32 40 1 42 34 41 1 43 34 42 1 44 35 43 1 45 37 44 1 46 37 45 1 47 38 46 2 48 47 39 1 49 40 48 1 50 41 49 2 51 43 50 2 52 44 51 1 53 45 52 1 54 45 53 2 55 46 53 1 56 47 54 1 57 55 47 1 58 48 55 1 59 56 49 1 60 49 57 1 61 50 58 1 62 51 52 2 63 52 59 1 64 54 60 1 65 55 61 1 66 56 62 1 67 63 56 1 68 58 64 2 69 63 65 1 70 63 66 1 71 67 64 1 72 65 68 1 73 66 69 2 74 70 66 1 75 67 71 1 76 67 72 1 77 70 73 1 78 70 71 1 79 5 74 1 80 6 75 1 81 6 76 1 82 10 77 1 83 10 78 1 84 11 79 1 85 11 80 1 86 13 81 1 87 14 82 1 88 17 83 1 89 17 84 1 90 18 85 1 91 19 86 1 92 19 87 1 93 20 88 1 94 20 89 1 95 20 90 1 96 21 91 1 97 22 92 1 98 22 93 1 99 23 94 1 100 23 95 1 101 24 96 1 102 25 97 1 103 25 98 1 104 26 99 1 105 27 100 1 106 27 101 1 107 28 102 1 108 28 103 1 109 28 104 1 110 32 105 1 111 34 106 1 112 35 107 1 113 36 108 1 114 36 109 1 115 36 110 1 116 38 111 1 117 39 112 1 118 39 113 1 119 40 114 1 120 40 115 1 121 41 116 1 122 42 117 1 123 42 118 1 124 42 119 1 125 43 120 1 126 44 121 1 127 46 122 1 128 47 123 1 129 48 124 1 130 48 125 1 131 50 126 1 132 51 127 1 133 53 128 1 134 55 129 1 135 56 130 1 136 57 131 1 137 57 132 1 138 57 133 1 139 58 134 1 140 59 135 1 141 59 136 1 142 59 137 1 143 60 138 1 144 60 139 1 145 60 140 1 146 61 141 1 147 62 142 1 148 63 143 1 149 64 144 1 150 67 145 1 151 68 146 1 152 68 147 1 153 68 148 1 154 70 149 1 155 71 150 1 156 71 151 1 157 72 152 1 158 72 153 1 159 72 154 1 160 73 155 1 161 73 156 1 162 73 157 1 @SUBSTRUCTURE 1 noname 1