@MOLECULE 125236 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 -5.3555 -1.9702 9.7895 S 1 noname -0.0613 2 O1 -5.5873 -1.0309 11.0512 O.2 1 noname -0.1932 3 O2 -3.7957 -2.1237 9.5224 O.2 1 noname -0.1932 4 N1 -6.1128 -1.2672 8.3995 N.3 1 noname 0.0110 5 C1 -6.0720 -3.5905 10.1080 C.3 1 noname 0.0604 6 C2 -6.6479 -2.3596 7.5134 C.3 1 noname 0.0290 7 C3 -5.2145 -0.2366 7.8135 C.3 1 noname 0.0290 8 C4 -5.8618 -2.6064 6.1825 C.3 1 noname 0.0128 9 C5 -5.5122 -0.0300 6.3130 C.3 1 noname 0.0128 10 N2 -5.4005 -1.3274 5.5517 N.3 1 noname -0.2963 11 C6 -4.0916 -1.5199 4.8946 C.3 1 noname 0.0251 12 C7 -3.7382 -0.4115 3.9936 C.2 1 noname -0.0297 13 C8 -4.1653 -0.4722 2.6528 C.2 1 noname 0.0173 14 C9 -3.1464 0.7672 4.4985 C.2 1 noname 0.0030 15 N3 -3.9919 0.6289 1.8763 N.2 1 noname -0.2459 16 C10 -3.0467 1.9394 3.7157 C.2 1 noname 0.0127 17 C11 -3.4527 1.7975 2.3395 C.2 1 noname 0.0632 18 C12 -2.6156 3.1018 4.4165 C.2 1 noname 0.0827 19 N4 -3.3580 2.7075 1.3272 N.3 1 noname 0.0107 20 N5 -1.4627 3.0594 5.1679 N.2 1 noname -0.2172 21 N6 -3.3707 4.2487 4.3961 N.2 1 noname -0.2386 22 C13 -2.7515 3.9060 1.3447 C.2 1 noname -0.0058 23 C14 -1.0599 4.1443 5.8822 C.2 1 noname 0.0964 24 C15 -2.9775 5.3411 5.1098 C.2 1 noname 0.0686 25 C16 -1.3562 3.9955 1.6335 C.2 1 noname 0.0160 26 C17 -3.6090 5.0436 1.2220 C.2 1 noname -0.0297 27 N7 -1.8249 5.2736 5.8407 N.2 1 noname -0.2274 28 N8 0.0639 4.1053 6.6110 N.3 1 noname -0.0771 29 C18 -3.7750 6.5639 5.0937 C.3 1 noname 0.0696 30 C19 -0.9146 5.2861 2.0017 C.2 1 noname 0.0618 31 C20 -3.1310 6.3406 1.5515 C.2 1 noname -0.0012 32 O3 0.2779 5.6711 2.4865 O.3 1 noname -0.3399 33 C21 -1.7830 6.3911 1.9972 C.2 1 noname 0.0343 34 C22 0.1394 6.9834 2.8105 C.2 1 noname 0.1001 35 N9 -1.1033 7.4232 2.5153 N.2 1 noname -0.1888 36 H1 -6.1431 -3.7512 11.1837 H 1 noname 0.0440 37 H2 -7.0674 -3.6407 9.6666 H 1 noname 0.0440 38 H3 -5.4395 -4.3606 9.6666 H 1 noname 0.0440 39 H4 -6.5394 -3.2697 8.1034 H 1 noname 0.0458 40 H5 -7.6397 -2.0149 7.2208 H 1 noname 0.0458 41 H6 -5.4626 0.6957 8.3208 H 1 noname 0.0458 42 H7 -4.2068 -0.6456 7.8869 H 1 noname 0.0458 43 H8 -4.9509 -3.1440 6.4458 H 1 noname 0.0444 44 H9 -6.5656 -3.0414 5.4730 H 1 noname 0.0444 45 H10 -6.5564 0.2736 6.2374 H 1 noname 0.0444 46 H11 -4.7269 0.6166 5.9216 H 1 noname 0.0444 47 H12 -3.3479 -1.5081 5.6913 H 1 noname 0.0481 48 H13 -4.1973 -2.4002 4.2606 H 1 noname 0.0481 49 H14 -4.6249 -1.3613 2.2210 H 1 noname 0.0843 50 H15 -2.7574 0.7725 5.5167 H 1 noname 0.0635 51 H16 -3.7941 2.4618 0.4500 H 1 noname 0.1357 52 H17 -0.6793 3.1431 1.5771 H 1 noname 0.0667 53 H18 -4.6349 4.9213 0.8746 H 1 noname 0.0640 54 H19 0.4571 3.2164 6.8857 H 1 noname 0.1273 55 H20 0.5178 4.9647 6.8857 H 1 noname 0.1273 56 H21 -3.9797 6.8777 6.1173 H 1 noname 0.0312 57 H22 -3.2249 7.3497 4.5759 H 1 noname 0.0312 58 H23 -4.7159 6.3774 4.5759 H 1 noname 0.0312 59 H24 -3.7531 7.2317 1.4684 H 1 noname 0.0646 60 H25 0.9222 7.6020 3.2495 H 1 noname 0.1125 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 1 35 30 33 2 36 31 33 1 37 32 34 1 38 33 35 1 39 34 35 2 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 7 42 1 47 8 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 11 47 1 52 11 48 1 53 13 49 1 54 14 50 1 55 19 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 31 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1