@MOLECULE 101602497 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.4761 2.3798 -0.2247 O.3 1 noname -0.3679 2 O2 1.1609 5.0391 1.9660 O.3 1 noname -0.2181 3 O3 1.3383 3.9478 0.0039 O.2 1 noname -0.2549 4 N1 0.1456 1.0788 0.7311 N.3 1 noname -0.0745 5 C1 2.6149 1.8030 0.8191 C.3 1 noname 0.1152 6 C2 1.3721 1.2796 0.1836 C.2 1 noname -0.1081 7 C3 1.3799 0.8858 -1.1662 C.2 1 noname -0.0272 8 C4 2.5488 0.9939 -2.0873 C.3 1 noname 0.0324 9 C5 3.3342 0.6947 1.6277 C.3 1 noname -0.0207 10 C6 2.2683 2.8734 1.8746 C.3 1 noname 0.0680 11 C7 0.1060 0.3848 -1.4237 C.2 1 noname -0.0303 12 C8 3.8123 1.5257 -1.3614 C.3 1 noname 0.0521 13 C9 -0.6432 0.5810 -0.2310 C.2 1 noname -0.0881 14 C10 -2.0334 0.2696 -0.1545 C.2 1 noname -0.0390 15 C11 4.5736 1.2814 2.3064 C.3 1 noname -0.0622 16 C12 -0.4653 -0.1925 -2.5932 C.2 1 noname -0.0447 17 C13 1.5655 3.9804 1.2326 C.2 1 noname 0.1364 18 C14 -2.8205 0.5273 1.0479 C.3 1 noname 0.0128 19 C15 -2.6057 -0.3079 -1.3232 C.2 1 noname -0.0520 20 C16 -1.8464 -0.5404 -2.5034 C.2 1 noname -0.0545 21 C17 -3.4175 1.9341 0.9749 C.3 1 noname -0.0612 22 H1 2.2989 1.6576 -2.9151 H 1 noname 0.0340 23 H2 2.7330 0.0417 -2.5848 H 1 noname 0.0340 24 H3 2.6573 0.3005 2.3857 H 1 noname 0.0297 25 H4 3.6344 -0.1090 0.9553 H 1 noname 0.0297 26 H5 1.6305 2.4341 2.6417 H 1 noname 0.0406 27 H6 3.1859 3.2425 2.3327 H 1 noname 0.0406 28 H7 4.4152 0.6849 -1.0184 H 1 noname 0.0570 29 H8 4.4341 2.0705 -2.0719 H 1 noname 0.0570 30 H9 -0.1117 1.2617 1.6483 H 1 noname 0.1526 31 H10 5.0798 0.5016 2.8754 H 1 noname 0.0231 32 H11 4.2735 2.0851 2.9788 H 1 noname 0.0231 33 H12 5.2506 1.6756 1.5485 H 1 noname 0.0231 34 H13 0.0786 -0.3475 -3.4421 H 1 noname 0.0629 35 H14 -3.6244 -0.2053 1.1198 H 1 noname 0.0314 36 H15 -2.1788 0.4499 1.9256 H 1 noname 0.0314 37 H16 -3.5931 -0.5633 -1.3140 H 1 noname 0.0626 38 H17 -2.3025 -0.9685 -3.3091 H 1 noname 0.0622 39 H18 -4.0051 2.1264 1.8726 H 1 noname 0.0234 40 H19 -4.0591 2.0114 0.0972 H 1 noname 0.0234 41 H20 -2.6135 2.6666 0.9030 H 1 noname 0.0234 42 H21 0.3619 5.5414 1.7022 H 1 noname 0.2213 @BOND 1 1 5 1 2 1 12 1 3 2 17 1 4 2 42 1 5 3 17 2 6 4 6 1 7 4 13 1 8 4 30 1 9 5 6 1 10 5 9 1 11 5 10 1 12 6 7 2 13 7 8 1 14 7 11 1 15 8 12 1 16 8 22 1 17 8 23 1 18 9 15 1 19 9 24 1 20 9 25 1 21 10 17 1 22 10 26 1 23 10 27 1 24 11 13 1 25 11 16 2 26 12 28 1 27 12 29 1 28 13 14 2 29 14 18 1 30 14 19 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 20 1 35 16 34 1 36 18 21 1 37 18 35 1 38 18 36 1 39 19 20 2 40 19 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @SUBSTRUCTURE 1 noname 1