@MOLECULE 76972805 146 154 1 SMALL USER_CHARGES @ATOM 1 O1 3.1822 0.7854 -0.0356 O.3 1 noname -0.3887 2 O2 3.8500 -4.0794 -1.0039 O.3 1 noname -0.3923 3 O3 3.4704 0.0639 2.7476 O.3 1 noname -0.3922 4 O4 -3.5080 -1.6248 -5.0166 O.3 1 noname -0.3492 5 O5 7.4273 -1.9624 2.8094 O.3 1 noname -0.2062 6 O6 -5.2312 -1.3932 -6.5979 O.3 1 noname -0.3467 7 O7 8.9522 -1.0509 1.1835 O.2 1 noname -0.2604 8 O8 -6.0649 1.4975 -7.0122 O.3 1 noname -0.3900 9 O9 -4.7515 0.7708 -9.4012 O.3 1 noname -0.3438 10 O10 -5.3760 2.3901 -11.0096 O.3 1 noname -0.3467 11 O11 -3.4246 3.8213 -13.4664 O.3 1 noname -0.3438 12 O12 -3.3120 4.7239 -10.8370 O.3 1 noname -0.3900 13 O13 -2.5261 5.5607 -14.7466 O.3 1 noname -0.3467 14 O14 -0.2700 5.5723 -17.2181 O.3 1 noname -0.3411 15 O15 0.6091 5.2585 -14.6932 O.3 1 noname -0.2035 16 O16 1.5787 6.1190 -18.3895 O.3 1 noname -0.3413 17 O17 1.0274 2.5306 -17.5952 O.3 1 noname -0.3849 18 O18 1.8095 2.3950 -20.3117 O.3 1 noname -0.3873 19 O19 3.0413 5.0118 -21.1856 O.3 1 noname -0.3874 20 O20 -0.4756 7.6834 -19.5561 O.3 1 noname -0.3934 21 O21 2.5117 5.9532 -13.7083 O.2 1 noname -0.2549 22 C1 2.5524 -0.5078 -0.1956 C.3 1 noname 0.0789 23 C2 1.5631 -0.4035 -1.4122 C.3 1 noname -0.0082 24 C3 3.6144 -1.6621 -0.3245 C.3 1 noname 0.0317 25 C4 0.9779 -1.7798 -1.9550 C.3 1 noname -0.0277 26 C5 0.1733 -1.5315 -3.3563 C.3 1 noname -0.0262 27 C6 2.9132 -3.0241 -0.7601 C.3 1 noname 0.0632 28 C7 -0.6135 -0.1192 -3.4435 C.3 1 noname -0.0332 29 C8 4.1494 -1.8113 1.1742 C.3 1 noname 0.0193 30 C9 2.0162 -2.9436 -1.9993 C.3 1 noname -0.0226 31 C10 1.9010 -0.7818 1.1789 C.3 1 noname 0.0036 32 C11 0.5196 0.7202 -1.0875 C.3 1 noname -0.0471 33 C12 3.0682 -1.1357 2.0910 C.3 1 noname 0.0642 34 C13 -0.7457 0.5446 -2.0043 C.3 1 noname -0.0494 35 C14 -0.7188 -2.7792 -3.7051 C.3 1 noname -0.0448 36 C15 4.6545 -1.2631 -1.4394 C.3 1 noname -0.0537 37 C16 -2.0607 -0.0963 -3.8593 C.3 1 noname -0.0232 38 C17 1.1012 -1.5832 -4.6205 C.3 1 noname -0.0591 39 C18 -2.1757 -2.6493 -3.2075 C.3 1 noname -0.0261 40 C19 -2.9135 -1.3768 -3.7161 C.3 1 noname 0.0611 41 C20 5.5617 -1.5818 1.5682 C.2 1 noname 0.0018 42 C21 6.0567 -1.5799 2.9150 C.3 1 noname 0.0787 43 C22 6.6205 -1.4887 0.7777 C.2 1 noname 0.0648 44 C23 7.8215 -1.4464 1.5408 C.2 1 noname 0.0975 45 C24 -4.6388 -0.8021 -5.4191 C.3 1 noname 0.1607 46 C25 -4.3664 0.7168 -5.5919 C.3 1 noname 0.0272 47 C26 -4.6637 1.2719 -6.9761 C.3 1 noname 0.0877 48 C27 -4.5919 -1.1701 -7.8808 C.3 1 noname 0.0868 49 C28 -4.1947 0.3350 -8.1291 C.3 1 noname 0.1127 50 C29 -3.4591 -2.1977 -8.1154 C.3 1 noname -0.0359 51 C30 -4.5852 2.1510 -9.8155 C.3 1 noname 0.1610 52 C31 -3.0894 2.5378 -9.9078 C.3 1 noname 0.0272 53 C32 -2.8081 3.4185 -11.1127 C.3 1 noname 0.0877 54 C33 -4.7834 2.1065 -12.2944 C.3 1 noname 0.0868 55 C34 -3.3750 2.8025 -12.4353 C.3 1 noname 0.1127 56 C35 -4.8240 0.5828 -12.5803 C.3 1 noname -0.0359 57 C36 -2.1964 4.5282 -13.7825 C.3 1 noname 0.1610 58 C37 -1.0364 3.5736 -14.1557 C.3 1 noname 0.0281 59 C38 -0.1695 4.1831 -15.2289 C.3 1 noname 0.1009 60 C39 -1.0540 4.6421 -16.4263 C.3 1 noname 0.1138 61 C40 -2.4624 5.2433 -16.1429 C.3 1 noname 0.0868 62 C41 -3.6708 4.3749 -16.6174 C.3 1 noname -0.0359 63 C42 0.9373 4.9944 -17.7333 C.3 1 noname 0.1869 64 C43 0.7759 3.5968 -18.4987 C.3 1 noname 0.1334 65 C44 1.8545 3.6121 -19.5816 C.3 1 noname 0.1134 66 C45 1.7748 4.8180 -20.5734 C.3 1 noname 0.1112 67 C46 1.3481 6.1319 -19.8257 C.3 1 noname 0.1124 68 C47 1.8319 5.0142 -14.1761 C.2 1 noname 0.1400 69 C48 -0.1289 6.4195 -20.1025 C.3 1 noname 0.0722 70 C49 2.3605 3.6533 -14.1631 C.3 1 noname 0.0220 71 H1 2.1488 0.0044 -2.2433 H 1 noname 0.0335 72 H2 0.2379 -2.1027 -1.2144 H 1 noname 0.0313 73 H3 2.2595 -3.4071 0.0251 H 1 noname 0.0607 74 H4 -0.0798 0.6541 -4.0002 H 1 noname 0.0309 75 H5 4.0765 -2.8709 1.4227 H 1 noname 0.0384 76 H6 1.4943 -3.8913 -2.1322 H 1 noname 0.0296 77 H7 2.6766 -2.7305 -2.8398 H 1 noname 0.0296 78 H8 1.4199 0.1270 1.5406 H 1 noname 0.0323 79 H9 1.2351 -1.6407 1.0968 H 1 noname 0.0323 80 H10 0.2228 0.6490 -0.0411 H 1 noname 0.0270 81 H11 1.0030 1.6811 -1.2635 H 1 noname 0.0270 82 H12 2.6958 -1.8276 2.8482 H 1 noname 0.0607 83 H13 -1.5338 0.0422 -1.4434 H 1 noname 0.0270 84 H14 -1.1726 1.5369 -2.1500 H 1 noname 0.0270 85 H15 -0.2690 -3.6773 -3.2817 H 1 noname 0.0273 86 H16 -0.7681 -2.8283 -4.7929 H 1 noname 0.0273 87 H17 5.3985 -2.0531 -1.5416 H 1 noname 0.0238 88 H18 4.1358 -1.1275 -2.3884 H 1 noname 0.0238 89 H19 5.1486 -0.3328 -1.1591 H 1 noname 0.0238 90 H20 -2.5669 0.7343 -3.3675 H 1 noname 0.0296 91 H21 -2.0249 0.0796 -4.9344 H 1 noname 0.0296 92 H22 0.5046 -1.4107 -5.5163 H 1 noname 0.0236 93 H23 1.5758 -2.5624 -4.6831 H 1 noname 0.0236 94 H24 1.8676 -0.8123 -4.5405 H 1 noname 0.0236 95 H25 -2.1902 -2.6665 -2.1177 H 1 noname 0.0293 96 H26 -2.7426 -3.5301 -3.5087 H 1 noname 0.0293 97 H27 -3.6871 -1.1807 -2.9650 H 1 noname 0.0604 98 H28 3.6692 1.0152 -0.8544 H 1 noname 0.2108 99 H29 4.3634 -4.2555 -0.1879 H 1 noname 0.2104 100 H30 2.7289 0.4033 3.2911 H 1 noname 0.2104 101 H31 5.5163 -2.3227 3.5017 H 1 noname 0.0621 102 H32 5.8957 -0.5927 3.3482 H 1 noname 0.0621 103 H33 6.5818 -1.4533 -0.2109 H 1 noname 0.0687 104 H34 -5.3964 -0.8662 -4.6386 H 1 noname 0.0923 105 H35 -4.9339 1.2748 -4.8471 H 1 noname 0.0346 106 H36 -3.2950 0.8481 -5.4403 H 1 noname 0.0346 107 H37 -4.1475 2.2324 -7.0359 H 1 noname 0.0630 108 H38 -5.3562 -1.4454 -8.6089 H 1 noname 0.0629 109 H39 -3.1011 0.4221 -8.1887 H 1 noname 0.0659 110 H40 -2.9940 -2.0112 -9.0834 H 1 noname 0.0258 111 H41 -3.8739 -3.2056 -8.0998 H 1 noname 0.0258 112 H42 -2.7114 -2.1003 -7.3283 H 1 noname 0.0258 113 H43 -6.3107 2.1383 -6.3127 H 1 noname 0.2105 114 H44 -5.0345 2.8283 -9.0919 H 1 noname 0.0923 115 H45 -2.7926 3.0605 -8.9985 H 1 noname 0.0346 116 H46 -2.5299 1.6135 -10.0515 H 1 noname 0.0346 117 H47 -1.7208 3.4881 -11.1845 H 1 noname 0.0630 118 H48 -5.4649 2.5206 -13.0413 H 1 noname 0.0629 119 H49 -2.6574 2.0447 -12.7618 H 1 noname 0.0659 120 H50 -4.3737 0.3834 -13.5527 H 1 noname 0.0258 121 H51 -5.8590 0.2410 -12.5822 H 1 noname 0.0258 122 H52 -4.2679 0.0530 -11.8069 H 1 noname 0.0258 123 H53 -2.8650 5.0857 -10.0434 H 1 noname 0.2105 124 H54 -1.8336 5.1020 -12.9293 H 1 noname 0.0923 125 H55 -1.4445 2.6277 -14.5119 H 1 noname 0.0346 126 H56 -0.4443 3.3205 -13.2762 H 1 noname 0.0346 127 H57 0.5114 3.3780 -15.5491 H 1 noname 0.0640 128 H58 -1.2455 3.7526 -17.0162 H 1 noname 0.0659 129 H59 -2.5533 6.1867 -16.6917 H 1 noname 0.0629 130 H60 -3.5711 4.1645 -17.6822 H 1 noname 0.0258 131 H61 -4.5997 4.9168 -16.4395 H 1 noname 0.0258 132 H62 -3.6850 3.4374 -16.0615 H 1 noname 0.0258 133 H63 1.6635 4.7606 -16.9507 H 1 noname 0.0951 134 H64 -0.2025 3.5222 -18.9733 H 1 noname 0.0682 135 H65 2.8210 3.6726 -19.0812 H 1 noname 0.0658 136 H66 1.0114 4.6107 -21.3233 H 1 noname 0.0657 137 H67 1.8789 6.9751 -20.2677 H 1 noname 0.0657 138 H68 -0.7423 5.6444 -19.6430 H 1 noname 0.0591 139 H69 -0.3017 6.4291 -21.1787 H 1 noname 0.0591 140 H70 0.9287 1.6754 -18.0635 H 1 noname 0.2108 141 H71 2.5010 2.4048 -21.0061 H 1 noname 0.2106 142 H72 3.2946 4.2019 -21.6758 H 1 noname 0.2106 143 H73 2.5568 3.3496 -13.1349 H 1 noname 0.0336 144 H74 1.6319 2.9763 -14.6092 H 1 noname 0.0336 145 H75 3.2873 3.6181 -14.7356 H 1 noname 0.0336 146 H76 -1.4216 7.8676 -19.7334 H 1 noname 0.2101 @BOND 1 22 1 1 2 1 98 1 3 27 2 1 4 2 99 1 5 33 3 1 6 3 100 1 7 40 4 1 8 45 4 1 9 5 42 1 10 5 44 1 11 6 45 1 12 6 48 1 13 7 44 2 14 47 8 1 15 8 113 1 16 49 9 1 17 51 9 1 18 10 51 1 19 10 54 1 20 55 11 1 21 57 11 1 22 53 12 1 23 12 123 1 24 13 57 1 25 13 61 1 26 60 14 1 27 63 14 1 28 59 15 1 29 15 68 1 30 16 63 1 31 16 67 1 32 64 17 1 33 17 140 1 34 65 18 1 35 18 141 1 36 66 19 1 37 19 142 1 38 20 69 1 39 20 146 1 40 21 68 2 41 22 23 1 42 22 24 1 43 22 31 1 44 23 25 1 45 23 32 1 46 23 71 1 47 24 27 1 48 24 29 1 49 24 36 1 50 25 26 1 51 25 30 1 52 25 72 1 53 26 28 1 54 26 35 1 55 26 38 1 56 27 30 1 57 27 73 1 58 28 34 1 59 28 37 1 60 28 74 1 61 29 33 1 62 29 41 1 63 29 75 1 64 30 76 1 65 30 77 1 66 31 33 1 67 31 78 1 68 31 79 1 69 32 34 1 70 32 80 1 71 32 81 1 72 33 82 1 73 34 83 1 74 34 84 1 75 35 39 1 76 35 85 1 77 35 86 1 78 36 87 1 79 36 88 1 80 36 89 1 81 37 40 1 82 37 90 1 83 37 91 1 84 38 92 1 85 38 93 1 86 38 94 1 87 39 40 1 88 39 95 1 89 39 96 1 90 40 97 1 91 41 42 1 92 41 43 2 93 42 101 1 94 42 102 1 95 43 44 1 96 43 103 1 97 45 46 1 98 45 104 1 99 46 47 1 100 46 105 1 101 46 106 1 102 47 49 1 103 47 107 1 104 48 49 1 105 48 50 1 106 48 108 1 107 49 109 1 108 50 110 1 109 50 111 1 110 50 112 1 111 51 52 1 112 51 114 1 113 52 53 1 114 52 115 1 115 52 116 1 116 53 55 1 117 53 117 1 118 54 55 1 119 54 56 1 120 54 118 1 121 55 119 1 122 56 120 1 123 56 121 1 124 56 122 1 125 57 58 1 126 57 124 1 127 58 59 1 128 58 125 1 129 58 126 1 130 59 60 1 131 59 127 1 132 60 61 1 133 60 128 1 134 61 62 1 135 61 129 1 136 62 130 1 137 62 131 1 138 62 132 1 139 63 64 1 140 63 133 1 141 64 65 1 142 64 134 1 143 65 66 1 144 65 135 1 145 66 67 1 146 66 136 1 147 67 69 1 148 67 137 1 149 68 70 1 150 69 138 1 151 69 139 1 152 70 143 1 153 70 144 1 154 70 145 1 @SUBSTRUCTURE 1 noname 1