@MOLECULE 222634 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 3.7912 -0.2363 10.1039 S 1 noname -0.0432 2 O1 3.5565 -0.8536 11.5502 O.2 1 noname -0.1910 3 O2 4.8407 -1.1291 9.3104 O.2 1 noname -0.1910 4 N1 4.3857 1.3280 10.2524 N.3 1 noname 0.0808 5 C1 2.2317 -0.2027 9.2057 C.3 1 noname 0.0605 6 C2 4.1771 1.9955 9.1094 C.2 1 noname -0.0217 7 C3 5.1391 1.9739 8.1063 C.2 1 noname -0.0377 8 C4 2.9986 2.7096 8.9267 C.2 1 noname -0.0377 9 C5 4.9227 2.6663 6.9207 C.2 1 noname -0.0312 10 C6 2.7822 3.4020 7.7410 C.2 1 noname -0.0312 11 C7 3.7442 3.3804 6.7380 C.2 1 noname -0.0350 12 N2 3.5356 4.0479 5.5950 N.3 1 noname -0.1306 13 C8 2.3995 4.7363 5.4189 C.2 1 noname 0.1197 14 O3 1.5343 4.7557 6.3209 O.2 1 noname -0.2544 15 N3 2.1909 5.4038 4.2759 N.3 1 noname -0.1237 16 C9 1.0548 6.0922 4.0998 C.2 1 noname -0.0050 17 C10 0.5404 6.2375 2.7717 C.2 1 noname -0.0221 18 C11 0.4065 6.6515 5.2490 C.2 1 noname -0.0221 19 C12 -0.6695 6.9641 2.5867 C.2 1 noname -0.0136 20 C13 -0.8019 7.3749 5.0490 C.2 1 noname -0.0136 21 C14 -1.3518 7.5324 3.7148 C.2 1 noname -0.0183 22 C15 -2.5634 8.2375 3.4775 C.2 1 noname 0.0540 23 N4 -3.2327 8.7345 4.5536 N.2 1 noname -0.2228 24 N5 -3.1382 8.4910 2.2533 N.2 1 noname -0.2475 25 C16 -4.3744 9.4641 4.4375 C.2 1 noname 0.0690 26 C17 -4.2992 9.1920 2.0569 C.2 1 noname 0.0405 27 N6 -4.7989 10.0073 5.5930 N.3 1 noname -0.0808 28 C18 -4.9801 9.7287 3.1718 C.2 1 noname 0.0399 29 C19 -5.7837 9.3465 6.4255 C.3 1 noname 0.0282 30 C20 -4.0067 11.1093 6.0872 C.3 1 noname 0.0282 31 O4 -6.1208 10.4402 3.0497 O.3 1 noname -0.2584 32 C21 -5.4599 9.4316 7.9764 C.3 1 noname 0.0599 33 C22 -3.2908 10.6771 7.4015 C.3 1 noname 0.0599 34 C23 -5.8063 11.8169 2.9007 C.3 1 noname 0.0508 35 O5 -4.0915 9.8583 8.3288 O.3 1 noname -0.3786 36 C24 -7.0992 12.6233 2.7623 C.3 1 noname -0.0410 37 H1 4.8452 1.8410 10.9912 H 1 noname 0.1502 38 H2 1.4042 -0.1848 9.9149 H 1 noname 0.0440 39 H3 2.1924 0.6884 8.5791 H 1 noname 0.0440 40 H4 2.1541 -1.0912 8.5791 H 1 noname 0.0440 41 H5 6.0633 1.4139 8.2496 H 1 noname 0.0640 42 H6 2.2442 2.7266 9.7132 H 1 noname 0.0640 43 H7 5.6772 2.6493 6.1341 H 1 noname 0.0639 44 H8 1.8580 3.9620 7.5978 H 1 noname 0.0639 45 H9 4.2347 4.0321 4.8662 H 1 noname 0.1385 46 H10 2.8899 5.3880 3.5471 H 1 noname 0.1385 47 H11 1.0600 5.8032 1.9176 H 1 noname 0.0639 48 H12 0.8218 6.5298 6.2494 H 1 noname 0.0639 49 H13 -1.0733 7.0852 1.5815 H 1 noname 0.0630 50 H14 -1.3044 7.8067 5.9145 H 1 noname 0.0630 51 H15 -4.6713 9.3194 1.0403 H 1 noname 0.0869 52 H16 -6.7015 9.9074 6.2491 H 1 noname 0.0459 53 H17 -5.7205 8.2985 6.1326 H 1 noname 0.0459 54 H18 -3.2444 11.2840 5.3279 H 1 noname 0.0459 55 H19 -4.7211 11.8949 6.3330 H 1 noname 0.0459 56 H20 -6.0933 10.2175 8.3878 H 1 noname 0.0580 57 H21 -5.5267 8.4167 8.3683 H 1 noname 0.0580 58 H22 -2.4696 10.0239 7.1065 H 1 noname 0.0580 59 H23 -3.0867 11.5917 7.9581 H 1 noname 0.0580 60 H24 -5.3251 12.1080 3.8344 H 1 noname 0.0569 61 H25 -5.2603 11.8903 1.9602 H 1 noname 0.0569 62 H26 -7.4851 12.8640 3.7529 H 1 noname 0.0254 63 H27 -6.8958 13.5454 2.2177 H 1 noname 0.0254 64 H28 -7.8378 12.0351 2.2177 H 1 noname 0.0254 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 2 28 25 27 1 29 25 28 2 30 26 28 1 31 27 29 1 32 27 30 1 33 28 31 1 34 29 32 1 35 30 33 1 36 31 34 1 37 32 35 1 38 33 35 1 39 34 36 1 40 4 37 1 41 5 38 1 42 5 39 1 43 5 40 1 44 7 41 1 45 8 42 1 46 9 43 1 47 10 44 1 48 12 45 1 49 15 46 1 50 17 47 1 51 18 48 1 52 19 49 1 53 20 50 1 54 26 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 34 60 1 64 34 61 1 65 36 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1