@MOLECULE 119081343 137 145 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0270 7.0297 -0.1698 O.3 1 noname -0.3459 2 O2 -4.5855 8.7725 1.2829 O.3 1 noname -0.3492 3 O3 -2.8302 6.3222 -11.4097 O.3 1 noname -0.3464 4 O4 -2.9234 5.3714 -13.4548 O.3 1 noname -0.3413 5 O5 -2.4647 2.9824 -10.7403 O.3 1 noname -0.3849 6 O6 -4.5056 1.7765 -12.0514 O.3 1 noname -0.3408 7 O7 -5.3053 3.1462 -14.6868 O.3 1 noname -0.3409 8 O8 -4.7410 7.7368 -13.6983 O.3 1 noname -0.3934 9 O9 -5.7425 -0.2512 -12.0325 O.3 1 noname -0.3413 10 O10 -6.5211 2.7695 -16.6047 O.3 1 noname -0.3413 11 O11 -3.7428 0.8190 -14.9139 O.3 1 noname -0.3849 12 O12 -8.2049 4.5369 -13.8929 O.3 1 noname -0.3849 13 O13 -3.7316 -1.9073 -15.2196 O.3 1 noname -0.3873 14 O14 -10.0941 2.5240 -14.4824 O.3 1 noname -0.3873 15 O15 -5.3172 -3.4358 -13.2487 O.3 1 noname -0.3874 16 O16 -9.5565 1.2345 -17.1877 O.3 1 noname -0.3874 17 O17 -4.7845 -0.8878 -9.3701 O.3 1 noname -0.3934 18 O18 -6.9964 -0.9669 -16.3849 O.3 1 noname -0.3934 19 C1 -4.3266 8.7466 -3.4068 C.3 1 noname -0.0236 20 C2 -3.2080 7.6539 -3.6170 C.3 1 noname -0.0300 21 C3 -3.3128 7.0390 -5.0346 C.3 1 noname -0.0345 22 C4 -4.3175 8.8641 -1.8223 C.3 1 noname -0.0015 23 C5 -3.1962 8.1643 -6.1475 C.3 1 noname -0.0326 24 C6 -3.4452 7.6924 -1.2981 C.3 1 noname 0.0651 25 C7 -3.9225 7.6234 -7.4272 C.3 1 noname -0.0264 26 C8 -3.2945 6.6843 -2.4333 C.3 1 noname -0.0226 27 C9 -3.8370 9.9820 -4.2271 C.3 1 noname -0.0469 28 C10 -3.4996 9.6741 -5.7284 C.3 1 noname -0.0491 29 C11 -5.6033 8.6058 -0.9726 C.3 1 noname 0.0160 30 C12 -3.5950 6.0100 -7.6721 C.3 1 noname -0.0332 31 C13 -2.3141 5.8816 -5.2940 C.3 1 noname -0.0496 32 C14 -5.1148 7.8292 0.2916 C.3 1 noname 0.1713 33 C15 -2.4413 5.3453 -6.7184 C.3 1 noname -0.0495 34 C16 -5.7794 8.5056 -3.9683 C.3 1 noname -0.0590 35 C17 -3.5648 8.5002 -8.6744 C.3 1 noname -0.0448 36 C18 -3.6366 5.6105 -9.2498 C.3 1 noname -0.0232 37 C19 -5.4617 7.8310 -7.4105 C.3 1 noname -0.0591 38 C20 -2.4606 7.9291 -9.6139 C.3 1 noname -0.0260 39 C21 -6.4403 9.8876 -0.7168 C.3 1 noname -0.0570 40 C22 -2.5562 6.4138 -10.0045 C.3 1 noname 0.0612 41 C23 -6.1695 6.7642 0.7676 C.3 1 noname 0.0020 42 C24 -6.8910 7.3083 2.0111 C.3 1 noname -0.0434 43 C25 -4.5378 8.3198 2.6538 C.3 1 noname 0.0527 44 C26 -5.9184 7.7792 3.1264 C.3 1 noname -0.0203 45 C27 -6.6316 8.8791 3.9159 C.3 1 noname -0.0603 46 C28 -2.5864 5.0662 -12.0880 C.3 1 noname 0.1867 47 C29 -3.3180 3.7666 -11.5737 C.3 1 noname 0.1338 48 C30 -3.9139 2.9400 -12.7133 C.3 1 noname 0.1206 49 C31 -4.3255 5.2823 -13.8073 C.3 1 noname 0.1128 50 C32 -4.9309 3.8569 -13.4866 C.3 1 noname 0.1183 51 C33 -5.1840 6.4586 -13.2532 C.3 1 noname 0.0722 52 C34 -5.0357 0.7061 -12.8541 C.3 1 noname 0.1869 53 C35 -6.5273 3.4969 -15.3585 C.3 1 noname 0.1869 54 C36 -3.9717 0.0375 -13.7589 C.3 1 noname 0.1334 55 C37 -7.8251 3.3023 -14.5102 C.3 1 noname 0.1334 56 C38 -4.4664 -1.3767 -14.1358 C.3 1 noname 0.1134 57 C39 -5.1423 -1.5283 -11.7103 C.3 1 noname 0.1124 58 C40 -9.0049 2.7546 -15.3468 C.3 1 noname 0.1134 59 C41 -4.5139 -2.3052 -12.9208 C.3 1 noname 0.1112 60 C42 -7.1858 1.4727 -16.7089 C.3 1 noname 0.1124 61 C43 -8.6516 1.4500 -16.1133 C.3 1 noname 0.1112 62 C44 -4.1464 -1.3491 -10.5495 C.3 1 noname 0.0722 63 C45 -6.2805 0.2812 -16.3843 C.3 1 noname 0.0722 64 H1 -2.1959 8.0922 -3.5601 H 1 noname 0.0312 65 H2 -4.3006 6.5447 -5.0591 H 1 noname 0.0309 66 H3 -3.8222 9.8019 -1.5181 H 1 noname 0.0339 67 H4 -2.1255 8.2438 -6.3884 H 1 noname 0.0311 68 H5 -2.4533 8.0659 -1.0258 H 1 noname 0.0607 69 H6 -4.2051 6.0909 -2.5155 H 1 noname 0.0296 70 H7 -2.4351 6.0214 -2.3330 H 1 noname 0.0296 71 H8 -4.5871 10.7713 -4.1777 H 1 noname 0.0272 72 H9 -2.9003 10.2962 -3.7668 H 1 noname 0.0272 73 H10 -4.2849 10.0778 -6.3675 H 1 noname 0.0270 74 H11 -2.6350 10.2771 -6.0060 H 1 noname 0.0270 75 H12 -6.2658 7.9272 -1.5118 H 1 noname 0.0359 76 H13 -4.4611 5.4233 -7.3416 H 1 noname 0.0309 77 H14 -2.4999 5.0755 -4.5843 H 1 noname 0.0270 78 H15 -1.2880 6.2287 -5.1725 H 1 noname 0.0270 79 H16 -2.5731 4.2637 -6.6890 H 1 noname 0.0270 80 H17 -1.4969 5.5982 -7.2003 H 1 noname 0.0270 81 H18 -6.4086 9.3627 -3.7282 H 1 noname 0.0236 82 H19 -6.1998 7.6079 -3.5150 H 1 noname 0.0236 83 H20 -5.7346 8.3795 -5.0501 H 1 noname 0.0236 84 H21 -4.4681 8.6955 -9.2523 H 1 noname 0.0273 85 H22 -3.2610 9.4901 -8.3342 H 1 noname 0.0273 86 H23 -4.6184 5.8484 -9.6590 H 1 noname 0.0296 87 H24 -3.4457 4.5471 -9.3942 H 1 noname 0.0296 88 H25 -5.8922 7.4312 -8.3286 H 1 noname 0.0236 89 H26 -5.8891 7.3118 -6.5526 H 1 noname 0.0236 90 H27 -5.6840 8.8957 -7.3385 H 1 noname 0.0236 91 H28 -2.4043 8.5347 -10.5184 H 1 noname 0.0293 92 H29 -1.5360 8.0133 -9.0428 H 1 noname 0.0293 93 H30 -7.3178 9.6357 -0.1213 H 1 noname 0.0235 94 H31 -6.7573 10.3108 -1.6700 H 1 noname 0.0235 95 H32 -5.8336 10.6166 -0.1794 H 1 noname 0.0235 96 H33 -1.5834 5.9723 -9.7775 H 1 noname 0.0604 97 H34 -6.8953 6.5913 -0.0270 H 1 noname 0.0321 98 H35 -5.6304 5.8625 1.0582 H 1 noname 0.0321 99 H36 -7.5567 6.5425 2.4090 H 1 noname 0.0272 100 H37 -7.4494 8.1857 1.6849 H 1 noname 0.0272 101 H38 -3.7875 7.5351 2.7514 H 1 noname 0.0570 102 H39 -4.1964 9.1211 3.3091 H 1 noname 0.0570 103 H40 -5.7374 6.9398 3.7960 H 1 noname 0.0323 104 H41 -5.9782 9.2371 4.7116 H 1 noname 0.0234 105 H42 -7.5475 8.4788 4.3505 H 1 noname 0.0234 106 H43 -6.8769 9.7049 3.2481 H 1 noname 0.0234 107 H44 -1.5087 4.8854 -12.0693 H 1 noname 0.0951 108 H45 -4.2165 3.9855 -11.0039 H 1 noname 0.0682 109 H46 -3.0780 2.6491 -13.3527 H 1 noname 0.0662 110 H47 -4.3197 5.4124 -14.8889 H 1 noname 0.0657 111 H48 -5.8035 3.9535 -12.8307 H 1 noname 0.0661 112 H49 -1.6712 2.7119 -11.2479 H 1 noname 0.2108 113 H50 -6.2257 6.3149 -13.5404 H 1 noname 0.0591 114 H51 -5.1569 6.4170 -12.1644 H 1 noname 0.0591 115 H52 -5.8175 1.1252 -13.4789 H 1 noname 0.0951 116 H53 -6.4170 4.5322 -15.6769 H 1 noname 0.0951 117 H54 -5.3172 8.4327 -13.3186 H 1 noname 0.2101 118 H55 -3.0338 -0.0031 -13.2298 H 1 noname 0.0682 119 H56 -7.6245 2.6135 -13.6871 H 1 noname 0.0682 120 H57 -5.5010 -1.3610 -14.4366 H 1 noname 0.0658 121 H58 -5.9837 -2.1195 -11.3308 H 1 noname 0.0657 122 H59 -9.3073 3.5191 -16.0528 H 1 noname 0.0658 123 H60 -3.5287 -2.7103 -12.7108 H 1 noname 0.0657 124 H61 -7.2547 1.3572 -17.8176 H 1 noname 0.0657 125 H62 -8.7657 0.5971 -15.4504 H 1 noname 0.0657 126 H63 -3.0681 0.3828 -15.4750 H 1 noname 0.2108 127 H64 -8.3730 5.2101 -14.5850 H 1 noname 0.2108 128 H65 -3.6502 -2.2981 -10.3467 H 1 noname 0.0591 129 H66 -3.3716 -0.6477 -10.8593 H 1 noname 0.0591 130 H67 -2.7842 -1.9639 -14.9753 H 1 noname 0.2106 131 H68 -5.8155 0.4329 -15.4102 H 1 noname 0.0591 132 H69 -5.4725 0.2506 -17.1153 H 1 noname 0.0591 133 H70 -10.8519 2.1760 -14.9973 H 1 noname 0.2106 134 H71 -5.3580 -4.0417 -12.4795 H 1 noname 0.2106 135 H72 -10.4681 1.1573 -16.8365 H 1 noname 0.2106 136 H73 -4.1198 -0.7867 -8.6572 H 1 noname 0.2101 137 H74 -7.3895 -1.1175 -17.2698 H 1 noname 0.2101 @BOND 1 1 24 1 2 32 1 1 3 2 32 1 4 2 43 1 5 40 3 1 6 46 3 1 7 4 46 1 8 4 49 1 9 47 5 1 10 5 112 1 11 48 6 1 12 52 6 1 13 50 7 1 14 53 7 1 15 8 51 1 16 8 117 1 17 9 52 1 18 9 57 1 19 10 53 1 20 10 60 1 21 54 11 1 22 11 126 1 23 55 12 1 24 12 127 1 25 56 13 1 26 13 130 1 27 58 14 1 28 14 133 1 29 59 15 1 30 15 134 1 31 61 16 1 32 16 135 1 33 17 62 1 34 17 136 1 35 18 63 1 36 18 137 1 37 19 20 1 38 19 22 1 39 19 27 1 40 19 34 1 41 20 21 1 42 20 26 1 43 20 64 1 44 21 23 1 45 21 31 1 46 21 65 1 47 22 24 1 48 22 29 1 49 22 66 1 50 23 25 1 51 23 28 1 52 23 67 1 53 24 26 1 54 24 68 1 55 25 30 1 56 25 35 1 57 25 37 1 58 26 69 1 59 26 70 1 60 27 28 1 61 27 71 1 62 27 72 1 63 28 73 1 64 28 74 1 65 29 32 1 66 29 39 1 67 29 75 1 68 30 33 1 69 30 36 1 70 30 76 1 71 31 33 1 72 31 77 1 73 31 78 1 74 32 41 1 75 33 79 1 76 33 80 1 77 34 81 1 78 34 82 1 79 34 83 1 80 35 38 1 81 35 84 1 82 35 85 1 83 36 40 1 84 36 86 1 85 36 87 1 86 37 88 1 87 37 89 1 88 37 90 1 89 38 40 1 90 38 91 1 91 38 92 1 92 39 93 1 93 39 94 1 94 39 95 1 95 40 96 1 96 41 42 1 97 41 97 1 98 41 98 1 99 42 44 1 100 42 99 1 101 42 100 1 102 43 44 1 103 43 101 1 104 43 102 1 105 44 45 1 106 44 103 1 107 45 104 1 108 45 105 1 109 45 106 1 110 46 47 1 111 46 107 1 112 47 48 1 113 47 108 1 114 48 50 1 115 48 109 1 116 49 50 1 117 49 51 1 118 49 110 1 119 50 111 1 120 51 113 1 121 51 114 1 122 52 54 1 123 52 115 1 124 53 55 1 125 53 116 1 126 54 56 1 127 54 118 1 128 55 58 1 129 55 119 1 130 56 59 1 131 56 120 1 132 57 59 1 133 57 62 1 134 57 121 1 135 58 61 1 136 58 122 1 137 59 123 1 138 60 61 1 139 60 63 1 140 60 124 1 141 61 125 1 142 62 128 1 143 62 129 1 144 63 131 1 145 63 132 1 @SUBSTRUCTURE 1 noname 1