@MOLECULE 50315464 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 -6.8642 6.9064 -12.8595 O.2 1 noname -0.2792 2 C1 -6.4799 7.2842 -11.7316 C.2 1 noname 0.1082 3 C2 -7.2236 7.6897 -10.5548 C.2 1 noname 0.0287 4 C3 -5.1581 7.4552 -11.1876 C.2 1 noname 0.0597 5 C4 -8.6297 7.6910 -10.3381 C.2 1 noname 0.0574 6 C5 -6.3180 8.1413 -9.5733 C.2 1 noname 0.0608 7 O2 -5.0448 8.0291 -9.9750 O.3 1 noname -0.1810 8 C6 -4.0993 6.9915 -11.8630 C.2 1 noname 0.0258 9 O3 -9.4938 7.2358 -11.2701 O.3 1 noname -0.2747 10 C7 -9.0776 8.2002 -9.0803 C.2 1 noname 0.0003 11 C8 -6.7488 8.6597 -8.3201 C.2 1 noname 0.0030 12 C9 -2.7989 6.8811 -11.4241 C.2 1 noname -0.0300 13 C10 -8.1566 8.6817 -8.0948 C.2 1 noname 0.0353 14 C11 -1.6776 6.4948 -12.1592 C.2 1 noname -0.0181 15 C12 -2.3994 6.9567 -10.0980 C.2 1 noname -0.0934 16 O4 -8.6314 9.1666 -6.9278 O.3 1 noname -0.2805 17 C13 -0.6089 6.3054 -11.2477 C.2 1 noname -0.0891 18 C14 -1.5353 6.2366 -13.5500 C.2 1 noname -0.0030 19 N1 -1.1157 6.6175 -10.0285 N.3 1 noname -0.0622 20 C15 0.6680 5.8202 -11.6740 C.2 1 noname -0.0311 21 C16 -0.2680 5.7536 -13.9870 C.2 1 noname 0.0096 22 C17 -0.5701 6.5737 -8.7424 C.3 1 noname -0.0535 23 C18 0.8104 5.5418 -13.0668 C.2 1 noname -0.0155 24 O5 -0.0787 5.4894 -15.2973 O.3 1 noname -0.2765 25 C19 0.2423 7.8422 -8.4342 C.3 1 noname 0.0145 26 C20 -0.4251 4.1381 -15.5626 C.3 1 noname 0.0423 27 N2 1.1266 7.6393 -7.3060 N.3 1 noname -0.2991 28 C21 1.5098 8.9764 -6.7678 C.3 1 noname 0.0111 29 C22 2.1838 6.6077 -7.6109 C.3 1 noname 0.0111 30 C23 2.9667 9.0121 -6.2117 C.3 1 noname 0.0111 31 C24 3.5309 7.2419 -8.0224 C.3 1 noname 0.0111 32 N3 3.9794 8.2669 -7.0407 N.3 1 noname -0.3006 33 C25 4.8644 9.2229 -7.7043 C.3 1 noname 0.0005 34 C26 5.5875 10.0646 -6.6510 C.3 1 noname -0.0170 35 C27 6.5136 11.0651 -7.3454 C.3 1 noname 0.0444 36 O6 7.1848 11.8463 -6.3678 O.3 1 noname -0.3962 37 H1 -4.3199 6.6688 -12.8805 H 1 noname 0.0658 38 H2 -10.2515 6.8367 -10.8362 H 1 noname 0.2182 39 H3 -10.1465 8.2220 -8.8676 H 1 noname 0.0677 40 H4 -6.0401 9.0199 -7.5743 H 1 noname 0.0678 41 H5 -3.0049 7.2408 -9.2374 H 1 noname 0.0798 42 H6 -8.8665 8.4368 -6.3500 H 1 noname 0.2181 43 H7 -2.3572 6.4009 -14.2469 H 1 noname 0.0657 44 H8 1.4899 5.6704 -10.9740 H 1 noname 0.0643 45 H9 -1.4338 6.5561 -8.0777 H 1 noname 0.0486 46 H10 0.1182 5.7288 -8.7642 H 1 noname 0.0486 47 H11 1.7623 5.1596 -13.4353 H 1 noname 0.0650 48 H12 0.8989 8.0247 -9.2849 H 1 noname 0.0447 49 H13 -0.4608 8.6110 -8.1137 H 1 noname 0.0447 50 H14 -0.5614 3.6064 -14.6209 H 1 noname 0.0535 51 H15 -1.3520 4.1064 -16.1353 H 1 noname 0.0535 52 H16 0.3722 3.6644 -16.1353 H 1 noname 0.0535 53 H17 1.4821 9.6483 -7.6256 H 1 noname 0.0443 54 H18 0.8439 9.1453 -5.9215 H 1 noname 0.0443 55 H19 2.3616 6.0825 -6.6725 H 1 noname 0.0443 56 H20 1.8193 6.0612 -8.4807 H 1 noname 0.0443 57 H21 3.2838 10.0542 -6.2512 H 1 noname 0.0443 58 H22 2.9430 8.4855 -5.2576 H 1 noname 0.0443 59 H23 4.2799 6.4510 -7.9837 H 1 noname 0.0443 60 H24 3.3569 7.7828 -8.9526 H 1 noname 0.0443 61 H25 5.6161 8.6269 -8.2217 H 1 noname 0.0431 62 H26 4.2146 9.8910 -8.2696 H 1 noname 0.0431 63 H27 4.8242 10.6477 -6.1357 H 1 noname 0.0303 64 H28 6.2257 9.3836 -6.0878 H 1 noname 0.0303 65 H29 7.2958 10.5032 -7.8558 H 1 noname 0.0563 66 H30 5.8943 11.7672 -7.9037 H 1 noname 0.0563 67 H31 6.9300 11.5497 -5.4911 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 17 20 1 22 17 19 1 23 18 21 2 24 19 22 1 25 20 23 2 26 21 24 1 27 21 23 1 28 22 25 1 29 24 26 1 30 25 27 1 31 27 28 1 32 27 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 1 41 8 37 1 42 9 38 1 43 10 39 1 44 11 40 1 45 15 41 1 46 16 42 1 47 18 43 1 48 20 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 26 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 36 67 1 @SUBSTRUCTURE 1 noname 1