@MOLECULE 127443 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.7344 0.0319 1.6078 O.2 1 noname -0.2509 2 C1 5.5112 0.2875 1.6395 C.2 1 noname 0.1315 3 N1 4.8830 1.1413 0.7828 N.3 1 noname -0.0966 4 N2 4.6474 -0.2460 2.5246 N.3 1 noname -0.1028 5 C2 3.5787 1.1377 1.1394 C.2 1 noname 0.0662 6 C3 5.4561 1.9075 -0.3057 C.3 1 noname 0.0261 7 C4 3.4550 0.2885 2.2446 C.2 1 noname 0.0538 8 C5 4.9415 -1.1788 3.5402 C.3 1 noname 0.0008 9 C6 2.4415 1.7959 0.6215 C.2 1 noname 0.0553 10 C7 5.7045 3.4113 0.0858 C.3 1 noname -0.0231 11 C8 6.5553 1.1717 -1.1498 C.3 1 noname -0.0231 12 C9 2.2252 0.1017 2.8990 C.2 1 noname 0.0381 13 N3 2.4273 2.5601 -0.4934 N.2 1 noname -0.2122 14 C10 1.2047 1.6050 1.3064 C.2 1 noname 0.0314 15 C11 7.0048 4.0150 -0.5131 C.3 1 noname 0.0086 16 C12 7.9623 1.5964 -0.6666 C.3 1 noname 0.0086 17 N4 1.1592 0.7890 2.3981 N.2 1 noname -0.2292 18 C13 1.2934 3.1353 -1.0060 C.2 1 noname 0.0276 19 C14 0.0130 2.2258 0.8513 C.2 1 noname 0.0061 20 N5 8.1786 3.0787 -0.5670 N.3 1 noname -0.0631 21 C15 1.5027 3.6708 -2.2895 C.2 1 noname 0.0215 22 C16 0.0424 3.0079 -0.3271 C.2 1 noname 0.0024 23 C17 9.4250 3.5692 -0.5260 C.2 1 noname -0.0370 24 C18 2.5705 4.4940 -2.6561 C.2 1 noname 0.0345 25 C19 0.8389 3.2813 -3.4553 C.2 1 noname -0.0506 26 O2 10.4038 2.7931 -0.5706 O.2 1 noname -0.2924 27 N6 9.6220 4.8917 -0.4371 N.3 1 noname -0.0740 28 N7 2.6032 4.4368 -4.0081 N.2 1 noname -0.2916 29 N8 1.6074 3.7355 -4.4686 N.3 1 noname -0.0118 30 C20 10.9334 5.4078 -0.3939 C.3 1 noname -0.0076 31 C21 1.3651 3.4853 -5.8350 C.3 1 noname -0.0358 32 H1 4.6137 1.9056 -0.9974 H 1 noname 0.0477 33 H2 4.8282 -2.1898 3.1488 H 1 noname 0.0404 34 H3 5.9667 -1.0339 3.8809 H 1 noname 0.0404 35 H4 4.2570 -1.0339 4.3760 H 1 noname 0.0404 36 H5 4.8870 3.9775 -0.3604 H 1 noname 0.0296 37 H6 5.8484 3.4213 1.1662 H 1 noname 0.0296 38 H7 6.4628 0.1075 -0.9328 H 1 noname 0.0296 39 H8 6.4604 1.5290 -2.1752 H 1 noname 0.0296 40 H9 2.1026 -0.5518 3.7627 H 1 noname 0.0857 41 H10 6.7818 4.2444 -1.5551 H 1 noname 0.0436 42 H11 7.3120 4.8100 0.1663 H 1 noname 0.0436 43 H12 8.0561 1.2286 0.3552 H 1 noname 0.0436 44 H13 8.6607 1.2605 -1.4330 H 1 noname 0.0436 45 H14 -0.9189 2.1026 1.4031 H 1 noname 0.0646 46 H15 -0.8614 3.4924 -0.6966 H 1 noname 0.0646 47 H16 3.2426 5.0656 -2.0162 H 1 noname 0.0863 48 H17 -0.0963 2.7303 -3.5548 H 1 noname 0.0816 49 H18 8.8041 5.4834 -0.4036 H 1 noname 0.1320 50 H19 11.2421 5.5292 0.6444 H 1 noname 0.0397 51 H20 11.6119 4.7184 -0.8964 H 1 noname 0.0397 52 H21 10.9600 6.3747 -0.8964 H 1 noname 0.0397 53 H22 1.3345 2.4095 -6.0075 H 1 noname 0.0453 54 H23 0.4105 3.9265 -6.1214 H 1 noname 0.0453 55 H24 2.1631 3.9265 -6.4322 H 1 noname 0.0453 @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 1 28 21 25 2 29 23 26 2 30 23 27 1 31 24 28 2 32 25 29 1 33 27 30 1 34 28 29 1 35 29 31 1 36 6 32 1 37 8 33 1 38 8 34 1 39 8 35 1 40 10 36 1 41 10 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 19 45 1 50 22 46 1 51 24 47 1 52 25 48 1 53 27 49 1 54 30 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1