@MOLECULE FDBD00003 139 142 0 0 0 SMALL USER_CHARGES @ATOM 1 N -2.9091 -11.0827 -1.8089 N.am 1 UNK -0.3280 2 C -3.4808 -10.9104 -0.6031 C.2 1 UNK 0.2277 3 C1 -2.5738 -10.6826 0.5724 C.3 1 UNK 0.0879 4 N1 -1.5342 -9.7240 0.2442 N.am 1 UNK -0.3052 5 C2 -0.4242 -10.1548 -0.3880 C.2 1 UNK 0.2337 6 C3 0.6257 -9.1268 -0.6947 C.3 1 UNK 0.0995 7 N2 1.2499 -8.6798 0.5387 N.am 1 UNK -0.3025 8 C4 2.3621 -7.9214 0.4777 C.2 1 UNK 0.2342 9 O 2.9026 -7.5979 -0.5681 O.2 1 UNK -0.2738 10 O1 -4.6891 -10.9329 -0.4377 O.2 1 UNK -0.2743 11 O2 -0.2363 -11.3149 -0.7177 O.2 1 UNK -0.2738 12 C5 0.0121 -7.9560 -1.4908 C.3 1 UNK -0.0231 13 C6 -0.6143 -6.9208 -0.5371 C.3 1 UNK -0.0201 14 C7 -1.8549 -6.3002 -1.2020 C.3 1 UNK 0.0646 15 N3 -3.0426 -6.7910 -0.5267 N.pl3 1 UNK -0.2787 16 C8 2.9273 -7.4708 1.7965 C.3 1 UNK 0.1023 17 C9 1.8883 -6.5693 2.4919 C.3 1 UNK -0.0243 18 N4 4.0281 -6.5494 1.6001 N.am 1 UNK -0.2884 19 C10 2.3439 -5.1049 2.3044 C.3 1 UNK -0.0350 20 C11 3.8037 -5.1342 1.8117 C.3 1 UNK 0.0156 21 C12 5.2419 -7.0083 1.2246 C.2 1 UNK 0.2373 22 C13 6.3538 -6.0101 1.0382 C.3 1 UNK 0.1094 23 N5 7.4829 -6.5755 0.3133 N.am 1 UNK -0.3017 24 C14 8.3058 -7.4565 0.9200 C.2 1 UNK 0.2344 25 C15 9.4499 -7.9891 0.1082 C.3 1 UNK 0.1076 26 N6 10.3881 -6.9252 -0.2029 N.am 1 UNK -0.3020 27 O3 5.4633 -8.1929 1.0299 O.2 1 UNK -0.2735 28 C16 6.7648 -5.4039 2.3957 C.3 1 UNK 0.0309 29 S 7.5407 -3.7853 2.1174 S.3 1 UNK -0.0908 30 S1 9.2121 -4.2512 1.0657 S.3 1 UNK -0.0926 31 O4 8.1707 -7.8382 2.0711 O.2 1 UNK -0.2737 32 C17 8.9157 -8.6589 -1.1733 C.3 1 UNK 0.0506 33 C18 10.0360 -9.2749 -1.9607 C.2 1 UNK 0.2127 34 O5 10.1715 -10.4870 -1.9750 O.2 1 UNK -0.2760 35 N7 10.8494 -8.4414 -2.6337 N.am 1 UNK -0.3293 36 C19 11.7082 -7.1832 -0.1206 C.2 1 UNK 0.2340 37 C20 12.6275 -6.0558 -0.5006 C.3 1 UNK 0.0999 38 O6 12.1617 -8.2618 0.2286 O.2 1 UNK -0.2738 39 C21 14.1102 -6.4782 -0.5486 C.3 1 UNK -0.0177 40 C22 14.7006 -6.5490 0.8730 C.3 1 UNK 0.0259 41 C23 15.6626 -5.4131 1.0676 C.2 1 UNK 0.2106 42 N8 15.1719 -4.1651 0.9653 N.am 1 UNK -0.3293 43 O7 16.8359 -5.6457 1.3079 O.2 1 UNK -0.2760 44 N9 12.4359 -4.9274 0.3920 N.am 1 UNK -0.3025 45 C24 13.7695 -0.9930 0.2382 C.ar 1 UNK -0.0451 46 C25 13.3346 -1.0008 -1.0904 C.ar 1 UNK -0.0585 47 C26 13.1956 -1.9584 1.2764 C.3 1 UNK -0.0007 48 C27 11.8712 -2.6140 0.8331 C.3 1 UNK 0.1034 49 C28 12.0916 -3.7390 -0.1375 C.2 1 UNK 0.2343 50 C29 15.2752 0.8348 -0.2827 C.ar 1 UNK -0.0615 51 C30 14.8103 0.8471 -1.6004 C.ar 1 UNK -0.0617 52 C31 14.7516 -0.0810 0.6340 C.ar 1 UNK -0.0585 53 C32 13.8425 -0.0755 -2.0056 C.ar 1 UNK -0.0615 54 N10 7.6920 -0.7663 0.3129 N.am 1 UNK -0.3037 55 C33 7.4870 -1.8993 -0.3933 C.2 1 UNK 0.2144 56 C34 8.6429 -2.5963 -1.0562 C.3 1 UNK 0.0337 57 C35 8.6793 -4.0882 -0.6668 C.3 1 UNK 0.0122 58 C36 10.0087 -1.0932 1.0908 C.2 1 UNK 0.2343 59 O8 9.9580 -1.2767 2.2961 O.2 1 UNK -0.2738 60 C37 9.0164 -0.1745 0.4317 C.3 1 UNK 0.1033 61 N11 10.9203 -1.6665 0.2826 N.am 1 UNK -0.3022 62 O9 11.9362 -3.5540 -1.3342 O.2 1 UNK -0.2738 63 C38 9.5253 0.3948 -0.9094 C.3 1 UNK -0.0007 64 C39 11.5882 1.3008 0.2744 C.ar 1 UNK -0.0551 65 C40 10.5861 1.4703 -0.6850 C.ar 1 UNK -0.0449 66 C41 12.5525 2.2928 0.4675 C.ar 1 UNK -0.0199 67 C42 12.5216 3.4536 -0.3086 C.ar 1 UNK 0.1169 68 C43 10.5514 2.6375 -1.4521 C.ar 1 UNK -0.0551 69 C44 11.5192 3.6281 -1.2667 C.ar 1 UNK -0.0199 70 O10 6.3733 -2.3848 -0.5056 O.2 1 UNK -0.2758 71 O11 13.4877 4.4354 -0.1270 O.3 1 UNK -0.5068 72 C45 -3.8001 -7.7009 -1.0676 C.cat 1 UNK 0.3410 73 N12 -3.5251 -8.1961 -2.1888 N.pl3 1 UNK -0.2919 74 N13 -4.8611 -8.1016 -0.4323 N.pl3 1 UNK -0.2919 75 H -1.9289 -11.0570 -1.8971 H 1 UNK 0.1450 76 H1 -3.4710 -11.2345 -2.6029 H 1 UNK 0.1450 77 H2 -2.1198 -11.6109 0.8501 H 1 UNK 0.0558 78 H3 -3.1544 -10.2943 1.3830 H 1 UNK 0.0558 79 H4 -1.6382 -8.7738 0.4797 H 1 UNK 0.1492 80 H5 1.3871 -9.5621 -1.3077 H 1 UNK 0.0594 81 H6 0.8644 -8.9283 1.4098 H 1 UNK 0.1495 82 H7 -0.7451 -8.3345 -2.1453 H 1 UNK 0.0289 83 H8 0.7861 -7.4802 -2.0560 H 1 UNK 0.0289 84 H9 0.0995 -6.1523 -0.3254 H 1 UNK 0.0296 85 H10 -0.9000 -7.4015 0.3752 H 1 UNK 0.0296 86 H11 -1.8871 -6.5793 -2.2345 H 1 UNK 0.0655 87 H12 -1.8105 -5.2335 -1.1302 H 1 UNK 0.0655 88 H13 -3.2797 -6.4286 0.3574 H 1 UNK 0.2578 89 H14 3.2052 -8.3532 2.3342 H 1 UNK 0.0597 90 H15 1.8389 -6.8058 3.5343 H 1 UNK 0.0288 91 H16 0.9168 -6.7187 2.0690 H 1 UNK 0.0288 92 H17 2.2829 -4.5811 3.2354 H 1 UNK 0.0281 93 H18 1.7172 -4.6025 1.5974 H 1 UNK 0.0281 94 H19 3.9168 -4.5833 0.9014 H 1 UNK 0.0465 95 H20 4.4960 -4.6874 2.4943 H 1 UNK 0.0465 96 H21 5.9864 -5.2134 0.4257 H 1 UNK 0.0603 97 H22 7.6465 -6.3145 -0.6218 H 1 UNK 0.1495 98 H23 9.9734 -8.7276 0.6788 H 1 UNK 0.0599 99 H24 10.0662 -6.0335 -0.4685 H 1 UNK 0.1495 100 H25 7.4604 -6.0552 2.8824 H 1 UNK 0.0407 101 H26 5.8990 -5.2859 3.0133 H 1 UNK 0.0407 102 H27 8.4269 -7.9224 -1.7763 H 1 UNK 0.0381 103 H28 8.2277 -9.4299 -0.8957 H 1 UNK 0.0381 104 H29 10.7011 -7.4690 -2.5924 H 1 UNK 0.1449 105 H30 11.5930 -8.8037 -3.1676 H 1 UNK 0.1449 106 H31 12.3682 -5.7626 -1.4965 H 1 UNK 0.0595 107 H32 14.6611 -5.7630 -1.1229 H 1 UNK 0.0292 108 H33 14.1785 -7.4464 -0.9990 H 1 UNK 0.0292 109 H34 15.2147 -7.4787 1.0007 H 1 UNK 0.0359 110 H35 13.9120 -6.4782 1.5927 H 1 UNK 0.0359 111 H36 14.2171 -4.0261 0.7698 H 1 UNK 0.1449 112 H37 15.7675 -3.3906 1.0859 H 1 UNK 0.1449 113 H38 12.5552 -5.0292 1.3639 H 1 UNK 0.1495 114 H39 12.6343 -1.6941 -1.3969 H 1 UNK 0.0620 115 H40 13.0202 -1.4175 2.1828 H 1 UNK 0.0336 116 H41 13.9099 -2.7441 1.4078 H 1 UNK 0.0336 117 H42 11.4463 -3.0138 1.7301 H 1 UNK 0.0598 118 H43 16.0049 1.5017 0.0134 H 1 UNK 0.0618 119 H44 15.1811 1.5364 -2.2730 H 1 UNK 0.0618 120 H45 15.0920 -0.0838 1.6082 H 1 UNK 0.0620 121 H46 13.5031 -0.0735 -2.9802 H 1 UNK 0.0618 122 H47 6.9287 -0.3312 0.7571 H 1 UNK 0.1495 123 H48 9.5561 -2.1311 -0.7487 H 1 UNK 0.0367 124 H49 8.5256 -2.5216 -2.1171 H 1 UNK 0.0367 125 H50 7.7027 -4.5103 -0.7807 H 1 UNK 0.0389 126 H51 9.3681 -4.6054 -1.3016 H 1 UNK 0.0389 127 H52 8.9140 0.6611 1.0922 H 1 UNK 0.0598 128 H53 10.9415 -1.4441 -0.6762 H 1 UNK 0.1495 129 H54 8.7018 0.8224 -1.4421 H 1 UNK 0.0336 130 H55 9.9645 -0.4027 -1.4715 H 1 UNK 0.0336 131 H56 11.6158 0.4395 0.8423 H 1 UNK 0.0621 132 H57 13.2864 2.1682 1.1823 H 1 UNK 0.0654 133 H58 9.8093 2.7683 -2.1572 H 1 UNK 0.0621 134 H59 11.4938 4.4880 -1.8368 H 1 UNK 0.0654 135 H60 14.1597 4.3183 0.5154 H 1 UNK 0.2921 136 H61 -2.7232 -7.8974 -2.6756 H 1 UNK 0.2545 137 H62 -4.1115 -8.8829 -2.5808 H 1 UNK 0.2545 138 H63 -5.0827 -7.7179 0.4468 H 1 UNK 0.2545 139 H64 -5.4430 -8.7888 -0.8303 H 1 UNK 0.2545 @BOND 1 2 1 am 2 3 2 1 3 2 10 2 4 4 3 1 5 5 4 am 6 5 11 2 7 6 5 1 8 7 6 1 9 6 12 1 10 8 7 am 11 8 9 2 12 12 13 1 13 13 14 1 14 14 15 1 15 15 72 1 16 16 8 1 17 16 17 1 18 18 16 1 19 19 17 1 20 18 20 1 21 21 18 am 22 20 19 1 23 21 27 2 24 22 21 1 25 22 23 1 26 28 22 1 27 23 24 am 28 24 25 1 29 24 31 2 30 25 26 1 31 25 32 1 32 26 36 am 33 29 28 1 34 30 29 1 35 57 30 1 36 32 33 1 37 33 34 2 38 33 35 am 39 36 37 1 40 36 38 2 41 37 39 1 42 37 44 1 43 39 40 1 44 40 41 1 45 41 42 am 46 41 43 2 47 44 49 am 48 45 46 ar 49 47 45 1 50 45 52 ar 51 46 53 ar 52 48 47 1 53 49 48 1 54 48 61 1 55 49 62 2 56 50 51 ar 57 52 50 ar 58 53 51 ar 59 54 55 am 60 60 54 1 61 55 56 1 62 55 70 2 63 56 57 1 64 58 59 2 65 58 60 1 66 58 61 am 67 60 63 1 68 63 65 1 69 65 64 ar 70 64 66 ar 71 65 68 ar 72 66 67 ar 73 67 69 ar 74 67 71 1 75 68 69 ar 76 72 73 2 77 72 74 1 78 1 75 1 79 1 76 1 80 3 77 1 81 3 78 1 82 4 79 1 83 6 80 1 84 7 81 1 85 12 82 1 86 12 83 1 87 13 84 1 88 13 85 1 89 14 86 1 90 14 87 1 91 15 88 1 92 16 89 1 93 17 90 1 94 17 91 1 95 19 92 1 96 19 93 1 97 20 94 1 98 20 95 1 99 22 96 1 100 23 97 1 101 25 98 1 102 26 99 1 103 28 100 1 104 28 101 1 105 32 102 1 106 32 103 1 107 35 104 1 108 35 105 1 109 37 106 1 110 39 107 1 111 39 108 1 112 40 109 1 113 40 110 1 114 42 111 1 115 42 112 1 116 44 113 1 117 46 114 1 118 47 115 1 119 47 116 1 120 48 117 1 121 50 118 1 122 51 119 1 123 52 120 1 124 53 121 1 125 54 122 1 126 56 123 1 127 56 124 1 128 57 125 1 129 57 126 1 130 60 127 1 131 61 128 1 132 63 129 1 133 63 130 1 134 64 131 1 135 66 132 1 136 68 133 1 137 69 134 1 138 71 135 1 139 73 136 1 140 73 137 1 141 74 138 1 142 74 139 1