@MOLECULE 125399 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 -2.2396 -4.3911 -8.7196 S 1 noname -0.0613 2 O1 -1.4362 -3.1223 -8.1975 O.2 1 noname -0.1932 3 O2 -1.8067 -5.6730 -7.8845 O.2 1 noname -0.1932 4 N1 -3.9388 -4.1201 -8.5220 N.3 1 noname 0.0110 5 C1 -1.8732 -4.6581 -10.4616 C.3 1 noname 0.0604 6 C2 -4.2796 -4.1170 -7.0539 C.3 1 noname 0.0290 7 C3 -4.6984 -4.9898 -9.4789 C.3 1 noname 0.0290 8 C4 -5.2690 -5.2380 -6.5800 C.3 1 noname 0.0128 9 C5 -6.1476 -5.2642 -8.9924 C.3 1 noname 0.0128 10 N2 -6.2365 -5.7999 -7.5824 N.3 1 noname -0.2963 11 C6 -6.3831 -7.2850 -7.4101 C.3 1 noname 0.0251 12 C7 -7.5480 -7.8408 -8.1302 C.2 1 noname -0.0297 13 C8 -8.8315 -7.9627 -7.5429 C.2 1 noname 0.0173 14 C9 -7.3812 -8.0853 -9.5097 C.2 1 noname 0.0030 15 N3 -9.8826 -8.3121 -8.3438 N.2 1 noname -0.2460 16 C10 -8.4887 -8.3682 -10.3351 C.2 1 noname 0.0127 17 C11 -9.7637 -8.5369 -9.6910 C.2 1 noname 0.0632 18 C12 -8.1959 -8.4823 -11.7084 C.2 1 noname 0.0827 19 N4 -10.9496 -8.9662 -10.2444 N.3 1 noname 0.0097 20 N5 -7.7541 -7.4110 -12.4417 N.2 1 noname -0.2172 21 N6 -8.2741 -9.7255 -12.2765 N.2 1 noname -0.2386 22 C13 -11.2742 -9.1757 -11.5387 C.2 1 noname -0.0128 23 C14 -7.3961 -7.6018 -13.7452 C.2 1 noname 0.0964 24 C15 -7.9141 -9.9265 -13.5798 C.2 1 noname 0.0686 25 C16 -11.3334 -8.0329 -12.3841 C.2 1 noname -0.0019 26 C17 -11.4286 -10.5200 -12.0074 C.2 1 noname -0.0325 27 N7 -7.4873 -8.8510 -14.3019 N.2 1 noname -0.2274 28 N8 -6.9566 -6.5701 -14.4787 N.3 1 noname -0.0771 29 C18 -7.9846 -11.2547 -14.1818 C.3 1 noname 0.0696 30 C19 -11.3046 -8.3422 -13.7538 C.2 1 noname 0.0411 31 C20 -11.4219 -10.7850 -13.4046 C.2 1 noname -0.0086 32 S2 -11.0142 -7.3444 -15.1702 S.3 1 noname -0.1908 33 C21 -11.2587 -9.6661 -14.2613 C.2 1 noname 0.0155 34 C22 -10.6867 -8.6506 -16.3156 C.2 1 noname 0.0709 35 N9 -10.9229 -9.7723 -15.5792 N.2 1 noname -0.2149 36 H1 -1.8306 -5.7283 -10.6641 H 1 noname 0.0440 37 H2 -2.6545 -4.2039 -11.0710 H 1 noname 0.0440 38 H3 -0.9126 -4.2039 -10.7046 H 1 noname 0.0440 39 H4 -3.3327 -4.3149 -6.5516 H 1 noname 0.0458 40 H5 -4.7941 -3.1696 -6.8933 H 1 noname 0.0458 41 H6 -4.7780 -4.4121 -10.3997 H 1 noname 0.0458 42 H7 -4.1784 -5.9478 -9.4798 H 1 noname 0.0458 43 H8 -4.6449 -6.0900 -6.3106 H 1 noname 0.0444 44 H9 -5.9082 -4.7719 -5.8301 H 1 noname 0.0444 45 H10 -6.6485 -4.2965 -8.9631 H 1 noname 0.0444 46 H11 -6.5372 -6.0606 -9.6264 H 1 noname 0.0444 47 H12 -5.5064 -7.7349 -7.8761 H 1 noname 0.0481 48 H13 -6.5838 -7.4518 -6.3518 H 1 noname 0.0481 49 H14 -9.0091 -7.7886 -6.4817 H 1 noname 0.0843 50 H15 -6.3820 -8.0552 -9.9442 H 1 noname 0.0635 51 H16 -11.7012 -9.1579 -9.5976 H 1 noname 0.1357 52 H17 -11.3954 -7.0094 -12.0146 H 1 noname 0.0655 53 H18 -11.5511 -11.3411 -11.3010 H 1 noname 0.0640 54 H19 -5.9863 -6.5242 -14.7552 H 1 noname 0.1273 55 H20 -7.5956 -5.8385 -14.7552 H 1 noname 0.1273 56 H21 -8.0246 -12.0084 -13.3954 H 1 noname 0.0312 57 H22 -8.8797 -11.3266 -14.7997 H 1 noname 0.0312 58 H23 -7.1022 -11.4209 -14.7997 H 1 noname 0.0312 59 H24 -11.5361 -11.7947 -13.7990 H 1 noname 0.0646 60 H25 -10.3753 -8.7526 -17.3552 H 1 noname 0.0959 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 1 35 30 33 2 36 31 33 1 37 32 34 1 38 33 35 1 39 34 35 2 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 7 42 1 47 8 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 11 47 1 52 11 48 1 53 13 49 1 54 14 50 1 55 19 51 1 56 25 52 1 57 26 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 31 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1