@MOLECULE 50305555 50 54 1 SMALL USER_CHARGES @ATOM 1 S1 1.8128 0.4352 0.3895 S.3 1 noname -0.2069 2 C1 0.0610 0.2944 0.4050 C.2 1 noname 0.0277 3 C2 1.9830 2.1792 0.2698 C.2 1 noname 0.0330 4 C3 -0.8584 -0.7855 0.4443 C.2 1 noname 0.0625 5 C4 -0.3348 1.6250 0.2943 C.2 1 noname 0.0804 6 C5 0.6559 2.6256 0.2304 C.2 1 noname 0.0293 7 N1 -2.1544 -0.3837 0.3985 N.2 1 noname -0.2179 8 C6 -0.5459 -2.1546 0.3848 C.2 1 noname 0.0067 9 N2 -1.6480 1.9005 0.2347 N.2 1 noname -0.2154 10 C7 -2.6002 0.9083 0.2895 C.2 1 noname 0.0810 11 C8 -1.5398 -3.0729 0.2342 C.2 1 noname -0.0341 12 C9 0.8511 -2.6000 0.3330 C.3 1 noname -0.0023 13 C10 -3.9818 1.2039 0.2156 C.2 1 noname -0.0181 14 C11 -1.2695 -4.4660 -0.1411 C.3 1 noname 0.0655 15 C12 0.9937 -3.5541 -0.8826 C.3 1 noname 0.0512 16 C13 -4.3354 2.5812 0.0729 C.2 1 noname -0.0120 17 C14 -4.9536 0.1381 0.2731 C.2 1 noname -0.0120 18 O1 -0.0406 -4.5928 -0.9403 O.3 1 noname -0.3769 19 C15 -5.6955 2.9003 -0.0255 C.2 1 noname -0.0219 20 C16 -6.3264 0.4459 0.1920 C.2 1 noname -0.0219 21 C17 -6.6655 1.8208 0.0444 C.2 1 noname -0.0034 22 N3 -8.0076 1.9747 -0.0057 N.3 1 noname -0.1235 23 C18 -8.5379 3.1742 0.4762 C.2 1 noname 0.1203 24 O2 -7.7354 3.9684 1.0125 O.2 1 noname -0.2544 25 N4 -9.8870 3.5784 0.4182 N.3 1 noname -0.1231 26 C19 -10.2362 4.7953 0.9219 C.2 1 noname -0.0014 27 C20 -11.6428 5.0213 0.8180 C.2 1 noname -0.0005 28 C21 -9.3214 5.7715 1.5037 C.2 1 noname -0.0005 29 C22 -12.1329 6.2582 1.3131 C.2 1 noname 0.0047 30 C23 -9.8385 6.9949 1.9890 C.2 1 noname 0.0047 31 N5 -11.1991 7.1250 1.8482 N.2 1 noname -0.2542 32 H1 2.8061 2.8924 0.2257 H 1 noname 0.0740 33 H2 0.4097 3.6848 0.1548 H 1 noname 0.0654 34 H3 -2.5464 -2.6948 0.4130 H 1 noname 0.0603 35 H4 1.4480 -1.7094 0.1363 H 1 noname 0.0340 36 H5 1.0201 -3.1799 1.2403 H 1 noname 0.0340 37 H6 -1.0851 -5.0014 0.7902 H 1 noname 0.0611 38 H7 -2.0897 -4.7702 -0.7914 H 1 noname 0.0611 39 H8 0.8349 -2.9533 -1.7781 H 1 noname 0.0569 40 H9 1.9284 -4.0991 -0.7506 H 1 noname 0.0569 41 H10 -3.5845 3.3707 0.0399 H 1 noname 0.0630 42 H11 -4.6497 -0.9033 0.3783 H 1 noname 0.0630 43 H12 -5.9865 3.9432 -0.1511 H 1 noname 0.0639 44 H13 -7.0839 -0.3363 0.2408 H 1 noname 0.0639 45 H14 -8.5824 1.2345 -0.3822 H 1 noname 0.1385 46 H15 -10.6056 2.9946 0.0145 H 1 noname 0.1385 47 H16 -12.3133 4.2819 0.3800 H 1 noname 0.0655 48 H17 -8.2497 5.5864 1.5758 H 1 noname 0.0655 49 H18 -13.1874 6.5325 1.2834 H 1 noname 0.0839 50 H19 -9.2321 7.7809 2.4392 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 2 9 5 6 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 10 1 14 10 13 1 15 11 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 15 18 1 21 16 19 1 22 17 20 2 23 19 21 2 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 2 28 23 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 27 29 1 33 28 30 2 34 29 31 2 35 30 31 1 36 3 32 1 37 6 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 14 37 1 42 14 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 17 42 1 47 19 43 1 48 20 44 1 49 22 45 1 50 25 46 1 51 27 47 1 52 28 48 1 53 29 49 1 54 30 50 1 @SUBSTRUCTURE 1 noname 1