@MOLECULE 245528 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9328 -1.6476 -0.8865 O.2 1 noname -0.2508 2 C1 -1.1121 -1.0270 -0.1767 C.2 1 noname 0.1312 3 N1 -0.3224 -1.6009 0.7704 N.3 1 noname -0.1025 4 N2 -0.8913 0.2976 -0.2471 N.3 1 noname -0.1054 5 C2 0.4471 -0.6117 1.2848 C.2 1 noname 0.0298 6 C3 -0.3116 -2.9870 1.1983 C.3 1 noname 0.0703 7 C4 0.0459 0.5768 0.6628 C.2 1 noname 0.0328 8 C5 -1.5252 1.2129 -1.1122 C.3 1 noname 0.0008 9 C6 1.4878 -0.5792 2.2530 C.2 1 noname 0.0156 10 C7 -1.4556 -3.3960 2.1228 C.3 1 noname 0.0655 11 C8 -0.8124 -4.1092 0.2881 C.3 1 noname 0.0655 12 C9 0.5872 1.8298 1.0050 C.2 1 noname 0.0271 13 C10 2.0089 0.7134 2.6139 C.2 1 noname 0.0415 14 C11 2.0485 -1.7334 2.8414 C.2 1 noname -0.0107 15 O2 -1.8855 -4.3958 1.1926 O.3 1 noname -0.3778 16 N3 1.5380 1.8332 1.9811 N.2 1 noname -0.2395 17 C12 3.0208 0.8871 3.5956 C.2 1 noname -0.0078 18 C13 3.1014 -1.6179 3.8044 C.2 1 noname -0.0326 19 C14 3.5404 -0.2960 4.1738 C.2 1 noname -0.0274 20 C15 3.7141 -2.8163 4.3449 C.2 1 noname -0.0208 21 C16 2.9702 -4.0298 4.5474 C.2 1 noname 0.0165 22 C17 5.1156 -2.8345 4.6678 C.2 1 noname -0.0199 23 N4 3.6185 -5.1218 5.0364 N.2 1 noname -0.2232 24 C18 5.7926 -3.9572 5.1760 C.2 1 noname 0.0074 25 C19 4.9549 -5.0944 5.3586 C.2 1 noname 0.0575 26 O3 5.4817 -6.2131 5.8858 O.3 1 noname -0.2422 27 C20 5.2326 -6.1670 7.2952 C.3 1 noname 0.0563 28 C21 5.6221 -7.5516 7.7685 C.3 1 noname -0.0161 29 C22 5.6524 -7.5780 9.2919 C.3 1 noname 0.0004 30 N5 6.4096 -8.7424 9.8087 N.3 1 noname -0.3031 31 C23 6.0090 -9.0127 11.2289 C.3 1 noname -0.0018 32 C24 7.8785 -8.7128 9.4659 C.3 1 noname -0.0018 33 C25 7.1214 -9.5483 12.1773 C.3 1 noname -0.0403 34 C26 8.7875 -8.1636 10.5905 C.3 1 noname -0.0403 35 C27 8.5231 -8.9139 11.9292 C.3 1 noname -0.0509 36 H1 0.7420 -2.8947 1.4616 H 1 noname 0.0525 37 H2 -2.0476 1.9671 -0.5236 H 1 noname 0.0404 38 H3 -0.7774 1.6963 -1.7409 H 1 noname 0.0404 39 H4 -2.2407 0.6828 -1.7409 H 1 noname 0.0404 40 H5 -1.0797 -3.8720 3.0285 H 1 noname 0.0584 41 H6 -2.2069 -2.6093 2.1922 H 1 noname 0.0584 42 H7 -1.2122 -3.7121 -0.6450 H 1 noname 0.0584 43 H8 -0.1124 -4.9445 0.2693 H 1 noname 0.0584 44 H9 0.2815 2.7629 0.5318 H 1 noname 0.0857 45 H10 1.6686 -2.7133 2.5523 H 1 noname 0.0636 46 H11 3.3789 1.8739 3.8891 H 1 noname 0.0645 47 H12 4.3116 -0.1843 4.9360 H 1 noname 0.0629 48 H13 1.9064 -4.1227 4.3286 H 1 noname 0.0846 49 H14 5.7078 -1.9320 4.5163 H 1 noname 0.0631 50 H15 6.8582 -3.9471 5.4051 H 1 noname 0.0667 51 H16 5.9255 -5.4412 7.7211 H 1 noname 0.0573 52 H17 4.1585 -6.0382 7.4285 H 1 noname 0.0573 53 H18 4.8238 -8.2248 7.4560 H 1 noname 0.0303 54 H19 6.6435 -7.7224 7.4284 H 1 noname 0.0303 55 H20 6.2100 -6.6973 9.6107 H 1 noname 0.0431 56 H21 4.6245 -7.7221 9.6245 H 1 noname 0.0431 57 H22 5.7239 -8.0367 11.6219 H 1 noname 0.0430 58 H23 5.2678 -9.8085 11.1561 H 1 noname 0.0430 59 H24 8.1615 -9.7565 9.3289 H 1 noname 0.0430 60 H25 7.9646 -8.0114 8.6359 H 1 noname 0.0430 61 H26 6.8290 -9.2405 13.1813 H 1 noname 0.0279 62 H27 7.2281 -10.6071 11.9413 H 1 noname 0.0279 63 H28 9.8117 -8.3967 10.2995 H 1 noname 0.0279 64 H29 8.4883 -7.1276 10.7493 H 1 noname 0.0279 65 H30 8.6202 -8.1480 12.6987 H 1 noname 0.0267 66 H31 9.2105 -9.7596 11.9121 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 15 1 17 12 16 2 18 13 17 2 19 13 16 1 20 14 18 1 21 17 19 1 22 18 20 1 23 18 19 2 24 20 21 2 25 20 22 1 26 21 23 1 27 22 24 2 28 23 25 2 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 35 1 41 6 36 1 42 8 37 1 43 8 38 1 44 8 39 1 45 10 40 1 46 10 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 14 45 1 51 17 46 1 52 19 47 1 53 21 48 1 54 22 49 1 55 24 50 1 56 27 51 1 57 27 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 31 57 1 63 31 58 1 64 32 59 1 65 32 60 1 66 33 61 1 67 33 62 1 68 34 63 1 69 34 64 1 70 35 65 1 71 35 66 1 @SUBSTRUCTURE 1 noname 1