@MOLECULE 50314361 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 2.0322 -1.2629 0.0266 O.2 1 noname -0.2789 2 C1 1.3450 -0.2325 -0.1425 C.2 1 noname 0.1111 3 C2 0.1361 0.2149 0.5114 C.2 1 noname 0.0421 4 C3 1.5146 0.8745 -1.0494 C.2 1 noname 0.0603 5 C4 -0.5348 -0.3705 1.6218 C.2 1 noname 0.0474 6 C5 -0.3005 1.4075 -0.1046 C.2 1 noname 0.0508 7 O2 0.4943 1.7549 -1.1513 O.3 1 noname -0.1827 8 C6 2.6755 0.9484 -1.7114 C.2 1 noname 0.0300 9 O3 -0.1171 -1.5269 2.1794 O.3 1 noname -0.2765 10 C7 -1.6746 0.3352 2.1120 C.2 1 noname -0.0267 11 C8 -1.4365 2.1195 0.3853 C.2 1 noname -0.0239 12 C9 3.2093 1.8735 -2.5864 C.2 1 noname -0.0127 13 C10 -2.1132 1.5596 1.5125 C.2 1 noname -0.0231 14 C11 4.3049 1.7397 -3.4616 C.2 1 noname 0.0016 15 C12 2.7702 3.2045 -2.6390 C.2 1 noname -0.0965 16 C13 5.1767 0.6727 -3.9762 C.2 1 noname -0.0119 17 C14 4.5123 3.0636 -3.8917 C.2 1 noname 0.0709 18 N1 3.5812 3.9117 -3.4326 N.3 1 noname -0.0294 19 C15 4.9896 -0.7765 -3.7968 C.2 1 noname -0.0231 20 C16 6.2732 1.1135 -4.7898 C.2 1 noname -0.0433 21 N2 5.5617 3.3962 -4.6853 N.2 1 noname -0.2539 22 C17 3.4771 5.2861 -3.7298 C.3 1 noname -0.0603 23 C18 6.0205 -1.7931 -3.9797 C.2 1 noname -0.0303 24 C19 3.6759 -1.2203 -3.4392 C.2 1 noname -0.0303 25 C20 6.4637 2.4712 -5.1336 C.2 1 noname -0.0033 26 C21 5.7702 -3.1615 -3.6555 C.2 1 noname -0.0128 27 C22 3.3915 -2.5644 -3.1066 C.2 1 noname -0.0128 28 C23 4.4766 -3.4881 -3.1508 C.2 1 noname -0.0083 29 C24 4.3279 -4.8418 -2.6269 C.2 1 noname 0.0159 30 O4 4.8511 -5.8087 -3.2217 O.2 1 noname -0.2948 31 N3 3.5461 -5.0621 -1.3751 N.3 1 noname -0.0647 32 C25 3.1744 -6.4456 -1.1131 C.3 1 noname 0.0297 33 C26 3.3346 -4.1208 -0.2688 C.3 1 noname 0.0297 34 C27 1.6260 -6.3692 -1.2289 C.3 1 noname 0.0600 35 C28 1.7739 -4.0440 -0.2220 C.3 1 noname 0.0600 36 O5 0.9744 -5.2047 -0.6296 O.3 1 noname -0.3786 37 H1 3.3094 0.0882 -1.4961 H 1 noname 0.0658 38 H2 -0.1451 -1.4494 3.1359 H 1 noname 0.2182 39 H3 -2.2221 -0.0699 2.9631 H 1 noname 0.0650 40 H4 -1.7713 3.0470 -0.0793 H 1 noname 0.0650 41 H5 -2.9808 2.0765 1.9228 H 1 noname 0.0624 42 H6 1.9086 3.6345 -2.1282 H 1 noname 0.0798 43 H7 6.9931 0.3851 -5.1631 H 1 noname 0.0645 44 H8 3.4339 5.8562 -2.8018 H 1 noname 0.0436 45 H9 4.3459 5.5995 -4.3086 H 1 noname 0.0436 46 H10 2.5710 5.4650 -4.3086 H 1 noname 0.0436 47 H11 7.0025 -1.5236 -4.3684 H 1 noname 0.0629 48 H12 2.8555 -0.5029 -3.4194 H 1 noname 0.0629 49 H13 7.3040 2.8039 -5.7429 H 1 noname 0.0840 50 H14 6.5358 -3.9259 -3.7880 H 1 noname 0.0630 51 H15 2.3837 -2.8736 -2.8293 H 1 noname 0.0630 52 H16 3.5693 -7.0523 -1.9281 H 1 noname 0.0459 53 H17 3.4501 -6.6708 -0.0829 H 1 noname 0.0459 54 H18 3.7002 -4.5961 0.6415 H 1 noname 0.0459 55 H19 3.7346 -3.1551 -0.5779 H 1 noname 0.0459 56 H20 1.4009 -6.2772 -2.2915 H 1 noname 0.0580 57 H21 1.2327 -7.2113 -0.6595 H 1 noname 0.0580 58 H22 1.5123 -3.9203 0.8289 H 1 noname 0.0580 59 H23 1.4905 -3.2815 -0.9475 H 1 noname 0.0580 @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 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 2 26 19 24 1 27 20 25 2 28 21 25 1 29 23 26 1 30 24 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 31 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 8 37 1 43 9 38 1 44 10 39 1 45 11 40 1 46 13 41 1 47 15 42 1 48 20 43 1 49 22 44 1 50 22 45 1 51 22 46 1 52 23 47 1 53 24 48 1 54 25 49 1 55 26 50 1 56 27 51 1 57 32 52 1 58 32 53 1 59 33 54 1 60 33 55 1 61 34 56 1 62 34 57 1 63 35 58 1 64 35 59 1 @SUBSTRUCTURE 1 noname 1