@MOLECULE 222664 69 73 1 SMALL USER_CHARGES @ATOM 1 S1 4.5997 0.8238 10.6569 S 1 noname -0.1149 2 O1 5.8841 -0.1287 10.4714 O.2 1 noname -0.1974 3 O2 3.3353 -0.0626 11.0904 O.2 1 noname -0.1974 4 N1 4.8322 2.1154 11.8251 N.3 1 noname 0.0109 5 C1 4.3000 1.6578 9.1231 C.2 1 noname 0.0195 6 C2 5.5005 1.6006 13.0557 C.3 1 noname 0.0401 7 C3 3.5740 2.9229 11.9397 C.3 1 noname 0.0401 8 C4 5.1168 2.7891 8.7976 C.2 1 noname 0.0210 9 C5 3.1998 1.1971 8.3579 C.2 1 noname 0.0210 10 C6 4.9347 2.1272 14.4292 C.3 1 noname 0.0609 11 C7 2.6963 2.5969 13.2043 C.3 1 noname 0.0609 12 C8 4.8141 3.5027 7.5978 C.2 1 noname -0.0099 13 C9 2.9147 1.9071 7.1774 C.2 1 noname -0.0099 14 O3 3.4891 2.4077 14.4241 O.3 1 noname -0.3785 15 C10 3.7310 3.0437 6.7878 C.2 1 noname 0.0083 16 N2 3.5677 3.7412 5.6342 N.3 1 noname -0.1214 17 C11 2.6237 3.3275 4.6615 C.2 1 noname 0.1203 18 O4 2.0342 2.2471 4.8801 O.2 1 noname -0.2544 19 N3 2.2798 4.0008 3.4792 N.3 1 noname -0.1237 20 C12 1.2230 3.5470 2.7365 C.2 1 noname -0.0050 21 C13 1.3941 3.7126 1.3286 C.2 1 noname -0.0221 22 C14 0.0539 2.9250 3.3131 C.2 1 noname -0.0221 23 C15 0.3800 3.2162 0.4686 C.2 1 noname -0.0136 24 C16 -0.9437 2.4338 2.4536 C.2 1 noname -0.0136 25 C17 -0.7686 2.5820 1.0360 C.2 1 noname -0.0183 26 C18 -1.8050 2.1059 0.1796 C.2 1 noname 0.0538 27 N4 -2.9024 1.5031 0.7126 N.2 1 noname -0.2229 28 N5 -1.8035 2.2517 -1.1923 N.2 1 noname -0.2476 29 C19 -3.9619 1.0834 -0.0143 C.2 1 noname 0.0687 30 C20 -2.8142 1.8326 -2.0067 C.2 1 noname 0.0402 31 N6 -5.0169 0.6231 0.7128 N.3 1 noname -0.0809 32 C21 -3.9552 1.2216 -1.4327 C.2 1 noname 0.0397 33 C22 -5.1798 -0.7977 0.9655 C.3 1 noname 0.0282 34 C23 -5.8266 1.6213 1.3822 C.3 1 noname 0.0282 35 O5 -4.9856 0.7914 -2.1913 O.3 1 noname -0.2606 36 C24 -5.6283 -1.0888 2.4366 C.3 1 noname 0.0599 37 C25 -5.7326 1.3921 2.9259 C.3 1 noname 0.0599 38 C26 -5.9315 1.8396 -2.3432 C.3 1 noname 0.0425 39 O6 -5.3883 0.0304 3.3461 O.3 1 noname -0.3786 40 H1 5.3088 0.5278 13.0348 H 1 noname 0.0469 41 H2 6.5221 1.9733 12.9805 H 1 noname 0.0469 42 H3 3.9151 3.9517 12.0547 H 1 noname 0.0469 43 H4 2.9828 2.6389 11.0691 H 1 noname 0.0469 44 H5 5.9408 3.0967 9.4414 H 1 noname 0.0639 45 H6 2.6018 0.3382 8.6626 H 1 noname 0.0639 46 H7 5.0514 1.3202 15.1526 H 1 noname 0.0580 47 H8 5.3979 3.0963 14.6145 H 1 noname 0.0580 48 H9 2.0828 3.4746 13.4077 H 1 noname 0.0580 49 H10 2.2237 1.6302 13.0300 H 1 noname 0.0580 50 H11 5.3962 4.3772 7.3071 H 1 noname 0.0639 51 H12 2.0701 1.5799 6.5709 H 1 noname 0.0639 52 H13 4.1432 4.5605 5.5007 H 1 noname 0.1385 53 H14 2.7926 4.8114 3.1629 H 1 noname 0.1385 54 H15 2.2766 4.2056 0.9208 H 1 noname 0.0639 55 H16 -0.0747 2.8267 4.3910 H 1 noname 0.0639 56 H17 0.4819 3.3204 -0.6116 H 1 noname 0.0630 57 H18 -1.8268 1.9525 2.8739 H 1 noname 0.0630 58 H19 -2.7134 1.9810 -3.0818 H 1 noname 0.0869 59 H20 -5.9919 -1.1062 0.3072 H 1 noname 0.0459 60 H21 -4.1831 -1.2195 0.8361 H 1 noname 0.0459 61 H22 -5.3615 2.5796 1.1513 H 1 noname 0.0459 62 H23 -6.8524 1.4242 1.0707 H 1 noname 0.0459 63 H24 -6.7117 -1.2082 2.4261 H 1 noname 0.0580 64 H25 -4.9951 -1.8917 2.8142 H 1 noname 0.0580 65 H26 -4.9005 1.9992 3.2826 H 1 noname 0.0580 66 H27 -6.7335 1.5496 3.3275 H 1 noname 0.0580 67 H28 -6.2472 2.1894 -1.3603 H 1 noname 0.0535 68 H29 -5.4760 2.6632 -2.8929 H 1 noname 0.0535 69 H30 -6.7975 1.4707 -2.8929 H 1 noname 0.0535 @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 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 11 14 1 15 12 15 2 16 13 15 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 1 34 29 32 2 35 30 32 1 36 31 33 1 37 31 34 1 38 32 35 1 39 33 36 1 40 34 37 1 41 35 38 1 42 36 39 1 43 37 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 9 45 1 50 10 46 1 51 10 47 1 52 11 48 1 53 11 49 1 54 12 50 1 55 13 51 1 56 16 52 1 57 19 53 1 58 21 54 1 59 22 55 1 60 23 56 1 61 24 57 1 62 30 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 38 69 1 @SUBSTRUCTURE 1 noname 1