@MOLECULE 127478 56 61 1 SMALL USER_CHARGES @ATOM 1 O1 6.7343 -1.3641 0.3998 O.2 1 noname -0.2509 2 C1 5.6928 -0.8457 0.8571 C.2 1 noname 0.1315 3 N1 5.0527 0.2223 0.3093 N.3 1 noname -0.0966 4 N2 5.0467 -1.2656 1.9610 N.3 1 noname -0.1028 5 C2 3.9831 0.4974 1.0899 C.2 1 noname 0.0661 6 C3 5.3670 0.9297 -0.9091 C.3 1 noname 0.0261 7 C4 4.0186 -0.4291 2.1414 C.2 1 noname 0.0538 8 C5 5.3869 -2.3703 2.7685 C.3 1 noname 0.0008 9 C6 2.9452 1.4440 0.9983 C.2 1 noname 0.0544 10 C7 6.0943 2.2999 -0.6614 C.3 1 noname -0.0232 11 C8 5.8813 0.0425 -2.0921 C.3 1 noname -0.0232 12 C9 3.0942 -0.3830 3.1996 C.2 1 noname 0.0381 13 N3 2.7288 2.2705 -0.0678 N.2 1 noname -0.2155 14 C10 2.0228 1.4870 2.0935 C.2 1 noname 0.0290 15 C11 7.2413 2.6241 -1.6646 C.3 1 noname 0.0073 16 C12 7.4356 0.0694 -2.1363 C.3 1 noname 0.0073 17 N4 2.1452 0.6033 3.1327 N.2 1 noname -0.2296 18 C13 1.6647 3.1360 -0.1242 C.2 1 noname 0.0259 19 C14 0.9512 2.3960 2.0788 C.2 1 noname 0.0050 20 N5 8.0305 1.4432 -2.1445 N.3 1 noname -0.0617 21 C15 1.4752 3.9377 -1.2872 C.2 1 noname 0.0082 22 C16 0.7661 3.2294 0.9697 C.2 1 noname -0.0006 23 C17 9.2833 1.6194 -2.5859 C.2 1 noname 0.0549 24 C18 2.6433 4.3427 -2.0482 C.2 1 noname 0.0288 25 C19 0.1339 4.3241 -1.6842 C.2 1 noname -0.0243 26 O2 9.9480 0.6400 -2.9877 O.2 1 noname -0.2864 27 C20 9.8720 2.9554 -2.5976 C.3 1 noname 0.1169 28 C21 2.4275 5.1453 -3.2015 C.2 1 noname 0.0918 29 C22 3.9892 4.4279 -1.7113 C.2 1 noname 0.0340 30 C23 -0.0212 5.1304 -2.8359 C.2 1 noname 0.0074 31 O3 11.0319 2.9688 -1.7786 O.3 1 noname -0.3870 32 N6 1.1214 5.4868 -3.5195 N.2 1 noname -0.2349 33 N7 3.5549 5.1414 -3.9256 N.3 1 noname 0.0172 34 N8 4.5715 4.7286 -3.0067 N.2 1 noname -0.2990 35 H1 4.3513 1.1754 -1.2191 H 1 noname 0.0477 36 H2 5.3014 -2.0925 3.8190 H 1 noname 0.0404 37 H3 4.7106 -3.1981 2.5553 H 1 noname 0.0404 38 H4 6.4117 -2.6742 2.5553 H 1 noname 0.0404 39 H5 5.3398 3.0695 -0.8245 H 1 noname 0.0296 40 H6 6.5770 2.2075 0.3115 H 1 noname 0.0296 41 H7 5.5944 -0.9841 -1.8641 H 1 noname 0.0296 42 H8 5.5358 0.5133 -3.0125 H 1 noname 0.0296 43 H9 3.1126 -1.0818 4.0360 H 1 noname 0.0857 44 H10 6.7608 3.0183 -2.5601 H 1 noname 0.0436 45 H11 7.9606 3.2343 -1.1185 H 1 noname 0.0436 46 H12 7.7787 -0.3804 -1.2047 H 1 noname 0.0436 47 H13 7.7248 -0.3682 -3.0918 H 1 noname 0.0436 48 H14 0.2661 2.4544 2.9246 H 1 noname 0.0646 49 H15 -0.0623 3.9378 0.9580 H 1 noname 0.0646 50 H16 -0.7473 4.0122 -1.1236 H 1 noname 0.0646 51 H17 10.2134 3.1495 -3.6145 H 1 noname 0.0661 52 H18 9.1563 3.6283 -2.1253 H 1 noname 0.0661 53 H19 4.4478 4.2985 -0.7310 H 1 noname 0.0864 54 H20 -0.9960 5.4684 -3.1874 H 1 noname 0.0840 55 H21 10.7713 2.9658 -0.8546 H 1 noname 0.2107 56 H22 3.6210 5.3848 -4.9036 H 1 noname 0.1771 @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 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 24 29 1 33 25 30 2 34 27 31 1 35 28 32 2 36 28 33 1 37 29 34 2 38 30 32 1 39 33 34 1 40 6 35 1 41 8 36 1 42 8 37 1 43 8 38 1 44 10 39 1 45 10 40 1 46 11 41 1 47 11 42 1 48 12 43 1 49 15 44 1 50 15 45 1 51 16 46 1 52 16 47 1 53 19 48 1 54 22 49 1 55 25 50 1 56 27 51 1 57 27 52 1 58 29 53 1 59 30 54 1 60 31 55 1 61 33 56 1 @SUBSTRUCTURE 1 noname 1