@MOLECULE FDBD01114 138 140 0 0 0 SMALL USER_CHARGES @ATOM 1 N 20.4894 -14.5621 1.8881 N.am 1 UNK -0.3280 2 C 20.2296 -13.8730 0.7627 C.2 1 UNK 0.2277 3 C1 18.8921 -14.0961 0.1199 C.3 1 UNK 0.0879 4 N1 18.0174 -12.9816 0.4334 N.am 1 UNK -0.3052 5 C2 16.8588 -12.8500 -0.2411 C.2 1 UNK 0.2338 6 C3 16.0058 -11.6707 0.1340 C.3 1 UNK 0.0996 7 N2 14.7296 -11.7149 -0.5571 N.am 1 UNK -0.3025 8 C4 13.7304 -10.9169 -0.1335 C.2 1 UNK 0.2342 9 O 13.8293 -10.1568 0.8169 O.2 1 UNK -0.2738 10 O1 21.0245 -13.0954 0.2608 O.2 1 UNK -0.2743 11 O2 16.4908 -13.6246 -1.1100 O.2 1 UNK -0.2738 12 C5 16.7418 -10.3625 -0.2155 C.3 1 UNK -0.0236 13 C6 17.7561 -10.0170 0.8909 C.3 1 UNK -0.0446 14 C7 17.0107 -9.6864 2.1979 C.3 1 UNK -0.0626 15 C8 12.4434 -11.0037 -0.9054 C.3 1 UNK 0.1023 16 C9 12.6819 -10.4856 -2.3371 C.3 1 UNK -0.0243 17 N3 11.4770 -10.0511 -0.3995 N.am 1 UNK -0.2884 18 C10 12.0859 -9.0632 -2.4209 C.3 1 UNK -0.0350 19 C11 11.2348 -8.8401 -1.1561 C.3 1 UNK 0.0156 20 C12 10.8267 -10.3038 0.7601 C.2 1 UNK 0.2373 21 C13 9.8061 -9.3366 1.3012 C.3 1 UNK 0.1086 22 N4 8.4197 -9.6887 1.0283 N.am 1 UNK -0.3017 23 C14 8.0116 -9.9740 -0.2245 C.2 1 UNK 0.2344 24 C15 6.5566 -10.3204 -0.3707 C.3 1 UNK 0.1076 25 N5 5.7989 -9.0992 -0.5790 N.am 1 UNK -0.3020 26 O3 11.0396 -11.3127 1.4129 O.2 1 UNK -0.2735 27 C16 10.1858 -7.8420 1.2396 C.3 1 UNK 0.0207 28 S 8.7254 -6.7976 1.5244 S.3 1 UNK -0.1584 29 C17 7.9488 -6.9861 -0.1091 C.3 1 UNK -0.0058 30 O4 8.7393 -9.9719 -1.2040 O.2 1 UNK -0.2737 31 C18 6.3316 -11.2779 -1.5588 C.3 1 UNK 0.0506 32 C19 6.7282 -12.6737 -1.1716 C.2 1 UNK 0.2127 33 O5 5.8804 -13.5484 -1.1052 O.2 1 UNK -0.2760 34 N6 8.0294 -12.8980 -0.9133 N.am 1 UNK -0.3293 35 C20 4.4550 -9.1346 -0.4833 C.2 1 UNK 0.2340 36 C21 3.7461 -7.8287 -0.7148 C.3 1 UNK 0.0999 37 O6 3.8238 -10.1478 -0.2264 O.2 1 UNK -0.2738 38 C22 2.2098 -7.9702 -0.6824 C.3 1 UNK -0.0177 39 C23 1.6685 -7.7582 0.7444 C.3 1 UNK 0.0259 40 C24 0.7716 -6.5543 0.7577 C.2 1 UNK 0.2106 41 N7 1.2929 -5.3895 0.3311 N.am 1 UNK -0.3293 42 O7 -0.3802 -6.6619 1.1445 O.2 1 UNK -0.2760 43 N8 4.2143 -6.8532 0.2532 N.am 1 UNK -0.3025 44 C25 3.8403 -3.2977 0.2625 C.3 1 UNK -0.0512 45 C26 4.5091 -4.0467 1.4323 C.3 1 UNK -0.0171 46 C27 5.6232 -4.9874 0.9191 C.3 1 UNK 0.1020 47 C28 5.1029 -5.9219 -0.1413 C.2 1 UNK 0.2342 48 C29 2.7971 -2.3007 0.8014 C.3 1 UNK -0.0650 49 N9 9.8306 -3.3734 0.5577 N.am 1 UNK -0.3037 50 C30 10.0371 -4.4668 -0.2074 C.2 1 UNK 0.2136 51 C31 8.9632 -4.9322 -1.1533 C.3 1 UNK 0.0247 52 C32 8.9014 -6.4709 -1.2044 C.3 1 UNK -0.0357 53 C33 7.4452 -3.3940 1.1517 C.2 1 UNK 0.2343 54 O8 7.2267 -3.2294 2.3409 O.2 1 UNK -0.2738 55 C34 8.5748 -2.6410 0.5053 C.3 1 UNK 0.1033 56 N10 6.7210 -4.2123 0.3613 N.am 1 UNK -0.3022 57 O9 5.4947 -5.8196 -1.2931 O.2 1 UNK -0.2738 58 C35 8.2490 -2.0879 -0.8982 C.3 1 UNK -0.0007 59 C36 5.9582 -1.8135 -1.9281 C.ar 1 UNK -0.0550 60 C37 6.8629 -1.4518 -0.9275 C.ar 1 UNK -0.0449 61 C38 4.6924 -1.2234 -1.9701 C.ar 1 UNK -0.0197 62 C39 4.3174 -0.2868 -1.0028 C.ar 1 UNK 0.1201 63 C40 6.4956 -0.5131 0.0401 C.ar 1 UNK -0.0550 64 C41 5.2234 0.0624 0.0044 C.ar 1 UNK -0.0197 65 O10 11.0813 -5.0953 -0.1454 O.2 1 UNK -0.2758 66 O11 3.0444 0.2834 -1.0560 O.3 1 UNK -0.4951 67 C42 18.5908 -8.7989 0.4550 C.3 1 UNK -0.0626 68 C43 3.4554 -4.8290 2.2430 C.3 1 UNK -0.0603 69 C44 2.7268 1.1621 0.0311 C.3 1 UNK 0.0788 70 H 19.8149 -15.1785 2.2546 H 1 UNK 0.1450 71 H1 21.3541 -14.4501 2.3453 H 1 UNK 0.1450 72 H2 18.4633 -15.0028 0.4925 H 1 UNK 0.0558 73 H3 19.0121 -14.1702 -0.9408 H 1 UNK 0.0558 74 H4 18.2670 -12.3311 1.1289 H 1 UNK 0.1492 75 H5 15.8220 -11.7081 1.1874 H 1 UNK 0.0594 76 H6 14.5966 -12.3186 -1.3233 H 1 UNK 0.1495 77 H7 16.0302 -9.5684 -0.3043 H 1 UNK 0.0290 78 H8 17.2620 -10.4889 -1.1419 H 1 UNK 0.0290 79 H9 18.4002 -10.8555 1.0551 H 1 UNK 0.0296 80 H10 16.3652 -8.8481 2.0381 H 1 UNK 0.0232 81 H11 17.7202 -9.4495 2.9630 H 1 UNK 0.0232 82 H12 16.4290 -10.5320 2.5004 H 1 UNK 0.0232 83 H13 12.1117 -12.0190 -0.8415 H 1 UNK 0.0597 84 H14 12.1973 -11.1270 -3.0433 H 1 UNK 0.0288 85 H15 13.7276 -10.4701 -2.5632 H 1 UNK 0.0288 86 H16 11.4729 -8.9752 -3.2935 H 1 UNK 0.0281 87 H17 12.8648 -8.3323 -2.4837 H 1 UNK 0.0281 88 H18 11.5617 -7.9754 -0.6173 H 1 UNK 0.0465 89 H19 10.1996 -8.6656 -1.3631 H 1 UNK 0.0465 90 H20 9.8577 -9.4893 2.3590 H 1 UNK 0.0603 91 H21 7.7716 -9.7188 1.7688 H 1 UNK 0.1495 92 H22 6.2284 -10.8125 0.5209 H 1 UNK 0.0599 93 H23 6.2614 -8.2555 -0.7876 H 1 UNK 0.1495 94 H24 10.5924 -7.6221 0.2746 H 1 UNK 0.0399 95 H25 10.9089 -7.6385 2.0015 H 1 UNK 0.0399 96 H26 7.0391 -6.4235 -0.1366 H 1 UNK 0.0376 97 H27 7.7392 -8.0209 -0.2825 H 1 UNK 0.0376 98 H28 6.9249 -10.9580 -2.3898 H 1 UNK 0.0381 99 H29 5.2963 -11.2676 -1.8288 H 1 UNK 0.0381 100 H30 8.6786 -12.1609 -0.9796 H 1 UNK 0.1449 101 H31 8.3323 -13.7993 -0.6580 H 1 UNK 0.1449 102 H32 3.9827 -7.4907 -1.7021 H 1 UNK 0.0595 103 H33 1.9411 -8.9503 -1.0171 H 1 UNK 0.0292 104 H34 1.7843 -7.2268 -1.3236 H 1 UNK 0.0292 105 H35 2.4854 -7.6034 1.4179 H 1 UNK 0.0359 106 H36 1.1162 -8.6216 1.0516 H 1 UNK 0.0359 107 H37 2.2287 -5.3508 0.0278 H 1 UNK 0.1449 108 H38 0.7385 -4.5760 0.3223 H 1 UNK 0.1449 109 H39 3.8877 -6.8724 1.1818 H 1 UNK 0.1495 110 H40 3.3566 -4.0037 -0.3797 H 1 UNK 0.0266 111 H41 4.5880 -2.7618 -0.2841 H 1 UNK 0.0266 112 H42 4.9628 -3.3255 2.0795 H 1 UNK 0.0321 113 H43 5.9674 -5.5625 1.7532 H 1 UNK 0.0597 114 H44 2.0465 -2.8312 1.3492 H 1 UNK 0.0230 115 H45 2.3423 -1.7830 -0.0172 H 1 UNK 0.0230 116 H46 3.2779 -1.5953 1.4466 H 1 UNK 0.0230 117 H47 10.5438 -3.0659 1.1627 H 1 UNK 0.1495 118 H48 9.1737 -4.5577 -2.1333 H 1 UNK 0.0359 119 H49 8.0203 -4.5645 -0.8061 H 1 UNK 0.0359 120 H50 8.5425 -6.7813 -2.1634 H 1 UNK 0.0278 121 H51 9.8801 -6.8716 -1.0416 H 1 UNK 0.0278 122 H52 8.7091 -1.7659 1.1062 H 1 UNK 0.0598 123 H53 6.9359 -4.2855 -0.5967 H 1 UNK 0.1495 124 H54 8.2810 -2.8895 -1.6062 H 1 UNK 0.0336 125 H55 8.9726 -1.3395 -1.1458 H 1 UNK 0.0336 126 H56 6.2244 -2.5159 -2.6358 H 1 UNK 0.0621 127 H57 4.0309 -1.4805 -2.7193 H 1 UNK 0.0654 128 H58 7.1633 -0.2454 0.7801 H 1 UNK 0.0621 129 H59 4.9503 0.7489 0.7249 H 1 UNK 0.0654 130 H60 17.9433 -7.9628 0.2918 H 1 UNK 0.0232 131 H61 19.1114 -9.0290 -0.4511 H 1 UNK 0.0232 132 H62 19.2978 -8.5583 1.2213 H 1 UNK 0.0232 133 H63 2.9889 -5.5570 1.6128 H 1 UNK 0.0233 134 H64 2.7150 -4.1511 2.6135 H 1 UNK 0.0233 135 H65 3.9314 -5.3215 3.0651 H 1 UNK 0.0233 136 H66 1.7367 1.5465 -0.0986 H 1 UNK 0.0660 137 H67 3.4246 1.9730 0.0498 H 1 UNK 0.0660 138 H68 2.7820 0.6227 0.9535 H 1 UNK 0.0660 @BOND 1 2 1 am 2 3 2 1 3 4 3 1 4 5 4 am 5 6 5 1 6 6 12 1 7 7 6 1 8 8 7 am 9 8 9 2 10 2 10 2 11 5 11 2 12 12 13 1 13 13 14 1 14 15 8 1 15 15 16 1 16 17 15 1 17 18 16 1 18 17 19 1 19 19 18 1 20 20 17 am 21 21 20 1 22 21 22 1 23 22 23 am 24 23 24 1 25 24 31 1 26 24 25 1 27 20 26 2 28 27 21 1 29 28 27 1 30 29 28 1 31 23 30 2 32 31 32 1 33 32 33 2 34 32 34 am 35 25 35 am 36 35 36 1 37 36 38 1 38 35 37 2 39 38 39 1 40 39 40 1 41 40 41 am 42 40 42 2 43 36 43 1 44 45 44 1 45 45 68 1 46 46 45 1 47 43 47 am 48 47 46 1 49 44 48 1 50 49 50 am 51 50 51 1 52 52 29 1 53 51 52 1 54 53 54 2 55 55 49 1 56 55 53 1 57 55 58 1 58 46 56 1 59 56 53 am 60 47 57 2 61 58 60 1 62 60 59 ar 63 59 61 ar 64 61 62 ar 65 60 63 ar 66 62 64 ar 67 64 63 ar 68 50 65 2 69 62 66 1 70 13 67 1 71 66 69 1 72 1 70 1 73 1 71 1 74 3 72 1 75 3 73 1 76 4 74 1 77 6 75 1 78 7 76 1 79 12 77 1 80 12 78 1 81 13 79 1 82 14 80 1 83 14 81 1 84 14 82 1 85 15 83 1 86 16 84 1 87 16 85 1 88 18 86 1 89 18 87 1 90 19 88 1 91 19 89 1 92 21 90 1 93 22 91 1 94 24 92 1 95 25 93 1 96 27 94 1 97 27 95 1 98 29 96 1 99 29 97 1 100 31 98 1 101 31 99 1 102 34 100 1 103 34 101 1 104 36 102 1 105 38 103 1 106 38 104 1 107 39 105 1 108 39 106 1 109 41 107 1 110 41 108 1 111 43 109 1 112 44 110 1 113 44 111 1 114 45 112 1 115 46 113 1 116 48 114 1 117 48 115 1 118 48 116 1 119 49 117 1 120 51 118 1 121 51 119 1 122 52 120 1 123 52 121 1 124 55 122 1 125 56 123 1 126 58 124 1 127 58 125 1 128 59 126 1 129 61 127 1 130 63 128 1 131 64 129 1 132 67 130 1 133 67 131 1 134 67 132 1 135 68 133 1 136 68 134 1 137 68 135 1 138 69 136 1 139 69 137 1 140 69 138 1