@MOLECULE FDBD02010 139 145 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.1795 3.0808 -2.8425 C.3 1 UNK -0.0650 2 C1 2.4386 1.5755 -2.9314 C.3 1 UNK -0.0509 3 C2 3.6378 1.2117 -2.0537 C.3 1 UNK -0.0171 4 C3 4.8988 1.8733 -2.6132 C.3 1 UNK -0.0601 5 C4 3.8203 -0.3073 -2.0437 C.3 1 UNK 0.0708 6 C5 4.9381 -0.6798 -1.0714 C.3 1 UNK 0.0011 7 C6 4.4260 -0.5455 0.3641 C.3 1 UNK -0.0566 8 C7 5.3837 -2.0948 -1.3096 C.2 1 UNK -0.0777 9 C8 5.0597 -2.7584 -2.3777 C.2 1 UNK -0.0290 10 C9 4.2197 -2.1762 -3.4847 C.3 1 UNK 0.1935 11 C10 4.8580 -2.5472 -4.8225 C.3 1 UNK 0.0426 12 C11 3.9686 -2.0975 -5.9831 C.3 1 UNK 0.1107 13 C12 2.5652 -2.6704 -5.8076 C.3 1 UNK 0.0113 14 C13 2.0071 -2.2734 -4.4429 C.3 1 UNK 0.0690 15 C14 0.6487 -2.9475 -4.2310 C.3 1 UNK -0.0078 16 C15 -0.4399 -2.2098 -4.9647 C.2 1 UNK -0.0801 17 C16 -1.2039 -2.8632 -5.8076 C.2 1 UNK -0.0475 18 C17 -0.9695 -4.3331 -6.0509 C.3 1 UNK -0.0413 19 C18 -2.3292 -2.1620 -6.5236 C.3 1 UNK 0.0884 20 C19 -2.1514 -2.3257 -8.0382 C.3 1 UNK 0.0048 21 C20 -3.0766 -1.3530 -8.7724 C.3 1 UNK -0.0563 22 C21 -0.7201 -2.0271 -8.3857 C.2 1 UNK -0.0784 23 C22 -0.1357 -2.5117 -9.4763 C.2 1 UNK -0.0652 24 C23 1.2817 -2.1705 -9.6781 C.2 1 UNK -0.0578 25 C24 2.0219 -2.7059 -10.6317 C.2 1 UNK -0.0094 26 C25 1.6577 -3.6777 -11.7209 C.3 1 UNK 0.0724 27 O 2.7652 -3.8210 -12.6093 O.3 1 UNK -0.3661 28 C26 3.8950 -3.0855 -12.1364 C.3 1 UNK 0.1222 29 C27 5.0835 -4.0242 -11.9545 C.3 1 UNK 0.1052 30 C28 6.1394 -3.3898 -11.0823 C.2 1 UNK -0.0450 31 C29 5.7469 -2.8883 -9.9197 C.2 1 UNK -0.0658 32 C30 4.2657 -3.0214 -9.6435 C.3 1 UNK 0.1099 33 C31 3.8866 -2.3228 -8.3672 C.2 1 UNK 0.3175 34 O1 3.0014 -1.5004 -8.3705 O.2 1 UNK -0.2501 35 O2 4.5281 -2.6104 -7.2253 O.3 1 UNK -0.4606 36 C32 3.5031 -2.4179 -10.8207 C.3 1 UNK 0.1344 37 O3 3.7172 -1.0118 -10.8863 O.3 1 UNK -0.3804 38 C33 7.5816 -3.3292 -11.5155 C.3 1 UNK -0.0413 39 O4 4.6371 -5.2354 -11.3414 O.3 1 UNK -0.3848 40 O5 -2.3140 -0.7727 -6.1895 O.3 1 UNK -0.3432 41 C34 -3.0982 -0.4424 -5.0414 C.3 1 UNK 0.1628 42 C35 -2.9107 1.0390 -4.7040 C.3 1 UNK 0.0273 43 C36 -3.4175 1.8890 -5.8733 C.3 1 UNK 0.0915 44 C37 -4.8824 1.5365 -6.1492 C.3 1 UNK 0.1137 45 C38 -4.9937 0.0358 -6.4307 C.3 1 UNK 0.0875 46 C39 -6.4621 -0.3350 -6.6484 C.3 1 UNK -0.0361 47 O6 -4.4772 -0.6963 -5.3171 O.3 1 UNK -0.3456 48 O7 -5.3451 2.2720 -7.2836 O.3 1 UNK -0.3429 49 C40 -6.0493 3.4703 -6.9516 C.3 1 UNK 0.1629 50 C41 -6.2082 4.3333 -8.2060 C.3 1 UNK 0.0301 51 C42 -7.0158 5.5867 -7.8551 C.3 1 UNK 0.1077 52 C43 -8.3649 5.1631 -7.2662 C.3 1 UNK 0.0306 53 C44 -8.1228 4.2680 -6.0480 C.3 1 UNK 0.1036 54 C45 -7.3755 5.0601 -4.9733 C.3 1 UNK -0.0332 55 O8 -7.3403 3.1373 -6.4372 O.3 1 UNK -0.3426 56 N -9.1188 6.3561 -6.8582 N.4 1 UNK 0.2307 57 C46 -10.5635 6.0901 -6.8545 C.3 1 UNK -0.0444 58 O9 -6.2972 6.3655 -6.8964 O.3 1 UNK -0.3739 59 C47 -5.4175 7.3319 -7.4746 C.3 1 UNK 0.0371 60 O10 -3.3123 3.2742 -5.5382 O.3 1 UNK -0.3770 61 C48 -2.0643 3.8672 -5.9027 C.3 1 UNK 0.0369 62 O11 2.8993 -2.7135 -3.4146 O.3 1 UNK -0.3413 63 O12 4.1647 -0.7552 -3.3584 O.3 1 UNK -0.3409 64 H 1.3408 3.3352 -3.4563 H 1 UNK 0.0230 65 H1 3.0440 3.6122 -3.1818 H 1 UNK 0.0230 66 H2 1.9724 3.3477 -1.8272 H 1 UNK 0.0230 67 H3 2.6457 1.3086 -3.9467 H 1 UNK 0.0266 68 H4 1.5741 1.0441 -2.5921 H 1 UNK 0.0266 69 H5 3.4669 1.5570 -1.0555 H 1 UNK 0.0323 70 H6 5.0697 1.5281 -3.6115 H 1 UNK 0.0233 71 H7 5.7374 1.6189 -1.9993 H 1 UNK 0.0233 72 H8 4.7711 2.9356 -2.6201 H 1 UNK 0.0233 73 H9 2.9081 -0.7735 -1.7349 H 1 UNK 0.0605 74 H10 5.7679 -0.0222 -1.2258 H 1 UNK 0.0365 75 H11 3.5969 -1.2059 0.5102 H 1 UNK 0.0236 76 H12 4.1138 0.4630 0.5385 H 1 UNK 0.0236 77 H13 5.2092 -0.7997 1.0474 H 1 UNK 0.0236 78 H14 5.9698 -2.5571 -0.5970 H 1 UNK 0.0574 79 H15 5.3933 -3.7304 -2.4728 H 1 UNK 0.0622 80 H16 4.9875 -3.6083 -4.8687 H 1 UNK 0.0357 81 H17 5.8054 -2.0563 -4.9020 H 1 UNK 0.0357 82 H18 3.9204 -1.0288 -6.0044 H 1 UNK 0.0736 83 H19 2.6066 -3.7373 -5.8770 H 1 UNK 0.0326 84 H20 1.9283 -2.2818 -6.5746 H 1 UNK 0.0326 85 H21 1.8995 -1.2095 -4.4042 H 1 UNK 0.0601 86 H22 0.4219 -2.9566 -3.1854 H 1 UNK 0.0332 87 H23 0.7004 -3.9460 -4.6120 H 1 UNK 0.0332 88 H24 -0.5835 -1.2002 -4.8060 H 1 UNK 0.0573 89 H25 -0.1370 -4.6632 -5.4653 H 1 UNK 0.0275 90 H26 -0.7622 -4.4943 -7.0882 H 1 UNK 0.0275 91 H27 -1.8430 -4.8845 -5.7718 H 1 UNK 0.0275 92 H28 -3.2635 -2.5901 -6.2256 H 1 UNK 0.0650 93 H29 -2.3975 -3.3248 -8.3317 H 1 UNK 0.0369 94 H30 -2.8390 -0.3498 -8.4860 H 1 UNK 0.0236 95 H31 -4.0935 -1.5657 -8.5161 H 1 UNK 0.0236 96 H32 -2.9444 -1.4633 -9.8285 H 1 UNK 0.0236 97 H33 -0.1709 -1.4235 -7.7541 H 1 UNK 0.0576 98 H34 -0.6513 -3.0995 -10.1499 H 1 UNK 0.0615 99 H35 1.7171 -1.4812 -9.0454 H 1 UNK 0.0619 100 H36 0.8106 -3.3094 -12.2610 H 1 UNK 0.0608 101 H37 1.4160 -4.6271 -11.2905 H 1 UNK 0.0608 102 H38 4.1859 -2.3346 -12.8410 H 1 UNK 0.0658 103 H39 5.5078 -4.2279 -12.9154 H 1 UNK 0.0667 104 H40 6.3997 -2.4427 -9.2561 H 1 UNK 0.0581 105 H41 4.0172 -4.0559 -9.5292 H 1 UNK 0.0489 106 H42 3.2266 -0.6448 -11.6383 H 1 UNK 0.2108 107 H43 7.6846 -3.7865 -12.4774 H 1 UNK 0.0275 108 H44 8.1894 -3.8506 -10.8058 H 1 UNK 0.0275 109 H45 7.8947 -2.3075 -11.5709 H 1 UNK 0.0275 110 H46 4.2553 -5.0362 -10.4722 H 1 UNK 0.2103 111 H47 -2.7840 -1.0402 -4.2115 H 1 UNK 0.0911 112 H48 -1.8728 1.2400 -4.5387 H 1 UNK 0.0340 113 H49 -3.4621 1.2791 -3.8190 H 1 UNK 0.0340 114 H50 -2.8291 1.6925 -6.7451 H 1 UNK 0.0624 115 H51 -5.4799 1.7878 -5.2979 H 1 UNK 0.0649 116 H52 -4.4315 -0.2056 -7.3085 H 1 UNK 0.0621 117 H53 -7.0248 -0.0938 -5.7708 H 1 UNK 0.0255 118 H54 -6.5398 -1.3840 -6.8447 H 1 UNK 0.0255 119 H55 -6.8487 0.2134 -7.4819 H 1 UNK 0.0255 120 H56 -5.4992 4.0134 -6.2118 H 1 UNK 0.0911 121 H57 -6.7221 3.7761 -8.9612 H 1 UNK 0.0341 122 H58 -5.2437 4.6175 -8.5718 H 1 UNK 0.0341 123 H59 -7.1750 6.1729 -8.7360 H 1 UNK 0.0655 124 H60 -8.9260 4.6252 -8.0016 H 1 UNK 0.0902 125 H61 -9.0616 3.9352 -5.6570 H 1 UNK 0.0652 126 H62 -6.4366 5.3931 -5.3638 H 1 UNK 0.0257 127 H63 -7.2060 4.4342 -4.1221 H 1 UNK 0.0257 128 H64 -7.9613 5.9069 -4.6823 H 1 UNK 0.0257 129 H65 -8.9210 7.1149 -7.5105 H 1 UNK 0.2015 130 H66 -8.8333 6.6135 -5.9134 H 1 UNK 0.2015 131 H67 -10.8786 5.8183 -7.8403 H 1 UNK 0.0777 132 H68 -11.0873 6.9694 -6.5423 H 1 UNK 0.0777 133 H69 -10.7769 5.2889 -6.1782 H 1 UNK 0.0777 134 H70 -4.9191 7.8712 -6.6964 H 1 UNK 0.0524 135 H71 -5.9821 8.0136 -8.0758 H 1 UNK 0.0524 136 H72 -4.6926 6.8345 -8.0846 H 1 UNK 0.0524 137 H73 -2.0638 4.8992 -5.6202 H 1 UNK 0.0524 138 H74 -1.9268 3.7870 -6.9608 H 1 UNK 0.0524 139 H75 -1.2678 3.3594 -5.4001 H 1 UNK 0.0524 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 63 1 6 5 6 1 7 6 7 1 8 6 8 1 9 8 9 2 10 9 10 1 11 10 62 1 12 10 11 1 13 10 63 1 14 11 12 1 15 12 35 1 16 12 13 1 17 13 14 1 18 14 15 1 19 14 62 1 20 15 16 1 21 16 17 2 22 17 18 1 23 17 19 1 24 19 20 1 25 19 40 1 26 20 21 1 27 20 22 1 28 22 23 2 29 23 24 1 30 24 25 2 31 25 36 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 36 1 36 28 29 1 37 29 30 1 38 29 39 1 39 30 31 2 40 30 38 1 41 31 32 1 42 32 33 1 43 32 36 1 44 33 34 2 45 33 35 1 46 36 37 1 47 40 41 1 48 41 47 1 49 41 42 1 50 42 43 1 51 43 44 1 52 43 60 1 53 44 45 1 54 44 48 1 55 45 46 1 56 45 47 1 57 48 49 1 58 49 55 1 59 49 50 1 60 50 51 1 61 51 52 1 62 51 58 1 63 52 53 1 64 52 56 1 65 53 54 1 66 53 55 1 67 56 57 1 68 58 59 1 69 60 61 1 70 1 64 1 71 1 65 1 72 1 66 1 73 2 67 1 74 2 68 1 75 3 69 1 76 4 70 1 77 4 71 1 78 4 72 1 79 5 73 1 80 6 74 1 81 7 75 1 82 7 76 1 83 7 77 1 84 8 78 1 85 9 79 1 86 11 80 1 87 11 81 1 88 12 82 1 89 13 83 1 90 13 84 1 91 14 85 1 92 15 86 1 93 15 87 1 94 16 88 1 95 18 89 1 96 18 90 1 97 18 91 1 98 19 92 1 99 20 93 1 100 21 94 1 101 21 95 1 102 21 96 1 103 22 97 1 104 23 98 1 105 24 99 1 106 26 100 1 107 26 101 1 108 28 102 1 109 29 103 1 110 31 104 1 111 32 105 1 112 37 106 1 113 38 107 1 114 38 108 1 115 38 109 1 116 39 110 1 117 41 111 1 118 42 112 1 119 42 113 1 120 43 114 1 121 44 115 1 122 45 116 1 123 46 117 1 124 46 118 1 125 46 119 1 126 49 120 1 127 50 121 1 128 50 122 1 129 51 123 1 130 52 124 1 131 53 125 1 132 54 126 1 133 54 127 1 134 54 128 1 135 56 129 1 136 56 130 1 137 57 131 1 138 57 132 1 139 57 133 1 140 59 134 1 141 59 135 1 142 59 136 1 143 61 137 1 144 61 138 1 145 61 139 1