@MOLECULE 178372 78 84 1 SMALL USER_CHARGES @ATOM 1 O1 4.2270 -1.1036 -7.1698 O.2 1 noname -0.2881 2 C1 4.5468 -0.3291 -6.2423 C.2 1 noname 0.0391 3 N1 5.7491 0.5371 -6.3156 N.3 1 noname -0.0583 4 C2 3.7398 -0.2150 -4.9824 C.2 1 noname 0.0420 5 C3 7.0873 0.2609 -5.6394 C.3 1 noname 0.0219 6 C4 5.4252 1.8925 -6.8266 C.3 1 noname 0.0357 7 C5 3.1078 1.0407 -4.7436 C.2 1 noname 0.1076 8 C6 3.5288 -1.2845 -4.0312 C.2 1 noname 0.0738 9 C7 7.3661 1.1084 -4.3457 C.3 1 noname -0.0133 10 C8 7.6622 -1.2116 -5.6113 C.3 1 noname -0.0133 11 C9 4.4901 2.7160 -5.8929 C.3 1 noname 0.0843 12 O2 3.1815 2.1360 -5.6084 O.3 1 noname -0.2253 13 N2 2.2909 1.1622 -3.6571 N.2 1 noname -0.2069 14 N3 2.7168 -1.0132 -2.9897 N.2 1 noname -0.2356 15 C10 4.0309 -2.6490 -4.0375 C.2 1 noname -0.0273 16 C11 8.3597 0.4741 -3.3174 C.3 1 noname 0.0482 17 C12 7.8412 -1.8340 -4.1803 C.3 1 noname 0.0482 18 C13 4.3105 4.1240 -6.4641 C.3 1 noname -0.0342 19 C14 5.2104 2.7665 -4.5440 C.3 1 noname -0.0342 20 C15 2.0571 0.1500 -2.7694 C.2 1 noname 0.1041 21 C16 3.8764 -3.6377 -2.9802 C.2 1 noname -0.0200 22 C17 4.7420 -3.0275 -5.2102 C.2 1 noname -0.0200 23 O3 8.0576 -0.9256 -3.0569 O.3 1 noname -0.3811 24 N4 1.1896 0.2643 -1.6996 N.3 1 noname -0.0527 25 C18 4.5082 -4.9220 -3.0982 C.2 1 noname -0.0248 26 C19 5.3788 -4.2536 -5.3706 C.2 1 noname -0.0248 27 C20 1.1459 1.5354 -0.9653 C.3 1 noname 0.0325 28 C21 0.3790 -0.9055 -1.3131 C.3 1 noname 0.0325 29 C22 5.2807 -5.1857 -4.2793 C.2 1 noname -0.0064 30 C23 0.6014 1.3518 0.5002 C.3 1 noname 0.0713 31 C24 -0.0773 -0.8371 0.1905 C.3 1 noname 0.0713 32 N5 5.9498 -6.3831 -4.3025 N.3 1 noname -0.1234 33 O4 0.8571 -0.0098 0.9283 O.3 1 noname -0.3721 34 C25 -0.9365 1.4123 0.5568 C.3 1 noname -0.0229 35 C26 -1.3892 -0.0509 0.3607 C.3 1 noname -0.0229 36 C27 7.2125 -6.4847 -4.9201 C.2 1 noname 0.1272 37 O5 7.8463 -5.4263 -5.1216 O.2 1 noname -0.2530 38 N6 7.8021 -7.6732 -5.3202 N.3 1 noname -0.0875 39 C28 9.1477 -7.7053 -5.4179 C.2 1 noname 0.1027 40 N7 9.7289 -8.8806 -5.6225 N.2 1 noname -0.1239 41 C29 10.1648 -6.7419 -5.2991 C.2 1 noname 0.0775 42 O6 11.0190 -8.7163 -5.7048 O.3 1 noname -0.3086 43 C30 11.3525 -7.4205 -5.5207 C.2 1 noname 0.0970 44 H1 7.6879 0.6930 -6.4398 H 1 noname 0.0474 45 H2 6.3805 2.4166 -6.8544 H 1 noname 0.0465 46 H3 4.8720 1.7186 -7.7496 H 1 noname 0.0465 47 H4 7.8540 2.0190 -4.6934 H 1 noname 0.0306 48 H5 6.4107 1.1671 -3.8243 H 1 noname 0.0306 49 H6 6.9117 -1.8298 -6.1040 H 1 noname 0.0306 50 H7 8.6683 -1.1425 -6.0248 H 1 noname 0.0306 51 H8 9.3477 0.4662 -3.7776 H 1 noname 0.0566 52 H9 8.2076 0.9757 -2.3617 H 1 noname 0.0566 53 H10 6.8958 -2.3175 -3.9342 H 1 noname 0.0566 54 H11 8.7605 -2.4188 -4.2115 H 1 noname 0.0566 55 H12 4.2193 4.8389 -5.6464 H 1 noname 0.0260 56 H13 5.1749 4.3807 -7.0764 H 1 noname 0.0260 57 H14 3.4093 4.1555 -7.0764 H 1 noname 0.0260 58 H15 5.3974 1.7514 -4.1938 H 1 noname 0.0260 59 H16 6.1585 3.2921 -4.6579 H 1 noname 0.0260 60 H17 4.5884 3.2921 -3.8194 H 1 noname 0.0260 61 H18 3.2832 -3.4146 -2.0933 H 1 noname 0.0630 62 H19 4.8031 -2.3288 -6.0446 H 1 noname 0.0630 63 H20 4.4046 -5.6735 -2.3155 H 1 noname 0.0639 64 H21 5.9197 -4.4699 -6.2918 H 1 noname 0.0639 65 H22 2.1860 1.8529 -0.8908 H 1 noname 0.0462 66 H23 0.4264 2.1488 -1.5076 H 1 noname 0.0462 67 H24 -0.5183 -0.8436 -1.9289 H 1 noname 0.0462 68 H25 1.0497 -1.7591 -1.4115 H 1 noname 0.0462 69 H26 1.0857 2.0857 1.1443 H 1 noname 0.0616 70 H27 -0.1291 -1.8530 0.5822 H 1 noname 0.0616 71 H28 5.5155 -7.1847 -3.8676 H 1 noname 0.1385 72 H29 -1.2207 1.7181 1.5637 H 1 noname 0.0294 73 H30 -1.2789 1.9864 -0.3042 H 1 noname 0.0294 74 H31 -1.9369 -0.1091 -0.5799 H 1 noname 0.0294 75 H32 -1.8591 -0.3832 1.2864 H 1 noname 0.0294 76 H33 7.2622 -8.4990 -5.5362 H 1 noname 0.1401 77 H34 10.0545 -5.6801 -5.0790 H 1 noname 0.0679 78 H35 12.3623 -7.0107 -5.5455 H 1 noname 0.0925 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 2 14 8 15 1 15 9 16 1 16 10 17 1 17 11 18 1 18 11 19 1 19 11 12 1 20 13 20 2 21 14 20 1 22 15 21 2 23 15 22 1 24 16 23 1 25 17 23 1 26 20 24 1 27 21 25 1 28 22 26 2 29 24 27 1 30 24 28 1 31 25 29 2 32 26 29 1 33 27 30 1 34 28 31 1 35 29 32 1 36 30 33 1 37 30 34 1 38 31 35 1 39 31 33 1 40 32 36 1 41 34 35 1 42 36 37 2 43 36 38 1 44 38 39 1 45 39 40 2 46 39 41 1 47 40 42 1 48 41 43 2 49 42 43 1 50 5 44 1 51 6 45 1 52 6 46 1 53 9 47 1 54 9 48 1 55 10 49 1 56 10 50 1 57 16 51 1 58 16 52 1 59 17 53 1 60 17 54 1 61 18 55 1 62 18 56 1 63 18 57 1 64 19 58 1 65 19 59 1 66 19 60 1 67 21 61 1 68 22 62 1 69 25 63 1 70 26 64 1 71 27 65 1 72 27 66 1 73 28 67 1 74 28 68 1 75 30 69 1 76 31 70 1 77 32 71 1 78 34 72 1 79 34 73 1 80 35 74 1 81 35 75 1 82 38 76 1 83 41 77 1 84 43 78 1 @SUBSTRUCTURE 1 noname 1