@MOLECULE 222622 73 76 1 SMALL USER_CHARGES @ATOM 1 S1 3.6351 -0.3450 9.9422 S 1 noname -0.0432 2 O1 3.3716 -0.9923 11.3704 O.2 1 noname -0.1910 3 O2 4.6715 -1.2422 9.1367 O.2 1 noname -0.1910 4 N1 4.2643 1.2008 10.1354 N.3 1 noname 0.0808 5 C1 2.0859 -0.2525 9.0303 C.3 1 noname 0.0605 6 C2 4.0718 1.9050 9.0118 C.2 1 noname -0.0217 7 C3 5.0341 1.8904 8.0090 C.2 1 noname -0.0377 8 C4 2.9097 2.6502 8.8491 C.2 1 noname -0.0377 9 C5 4.8345 2.6210 6.8434 C.2 1 noname -0.0312 10 C6 2.7100 3.3807 7.6836 C.2 1 noname -0.0312 11 C7 3.6724 3.3661 6.6807 C.2 1 noname -0.0350 12 N2 3.4799 4.0704 5.5571 N.3 1 noname -0.1306 13 C8 2.3596 4.7888 5.4003 C.2 1 noname 0.1197 14 O3 1.4942 4.8019 6.3021 O.2 1 noname -0.2544 15 N3 2.1671 5.4931 4.2766 N.3 1 noname -0.1236 16 C9 1.0469 6.2114 4.1198 C.2 1 noname -0.0045 17 C10 0.5372 6.4060 2.7961 C.2 1 noname -0.0220 18 C11 0.4101 6.7521 5.2841 C.2 1 noname -0.0220 19 C12 -0.6559 7.1644 2.6314 C.2 1 noname -0.0130 20 C13 -0.7817 7.5078 5.1044 C.2 1 noname -0.0130 21 C14 -1.3265 7.7155 3.7750 C.2 1 noname -0.0182 22 C15 -2.5218 8.4539 3.5575 C.2 1 noname 0.0661 23 N4 -3.1810 8.9349 4.6470 N.2 1 noname -0.2063 24 N5 -3.0896 8.7550 2.3408 N.2 1 noname -0.2021 25 C16 -4.3060 9.6929 4.5513 C.2 1 noname 0.0833 26 C17 -4.2344 9.4870 2.1639 C.2 1 noname 0.0903 27 N6 -4.7194 10.2123 5.7216 N.3 1 noname -0.0791 28 C18 -4.9043 10.0069 3.2934 C.2 1 noname 0.0826 29 C19 -4.7313 9.7157 0.8860 C.2 1 noname 0.1305 30 C20 -5.7195 9.5503 6.5346 C.3 1 noname 0.0282 31 C21 -3.9033 11.2818 6.2473 C.3 1 noname 0.0282 32 O4 -6.0288 10.7469 3.1912 O.3 1 noname -0.2492 33 O5 -4.5380 8.8757 -0.0193 O.2 1 noname -0.2433 34 O6 -5.4225 10.8449 0.6226 O.3 1 noname -0.1973 35 C22 -5.3956 9.5839 8.0874 C.3 1 noname 0.0599 36 C23 -3.1986 10.7965 7.5490 C.3 1 noname 0.0599 37 C24 -7.1626 9.8929 3.2292 C.3 1 noname 0.0508 38 C25 -5.9301 11.0785 -0.6829 C.3 1 noname 0.0540 39 O7 -4.0183 9.9697 8.4523 O.3 1 noname -0.3786 40 C26 -8.4370 10.7316 3.1134 C.3 1 noname -0.0410 41 C27 -6.6676 12.4187 -0.7111 C.3 1 noname -0.0409 42 H1 4.7343 1.6821 10.8887 H 1 noname 0.1502 43 H2 1.2535 -0.2028 9.7323 H 1 noname 0.0440 44 H3 2.0861 0.6390 8.4033 H 1 noname 0.0440 45 H4 1.9801 -1.1378 8.4033 H 1 noname 0.0440 46 H5 5.9454 1.3061 8.1365 H 1 noname 0.0640 47 H6 2.1550 2.6616 9.6355 H 1 noname 0.0640 48 H7 5.5891 2.6096 6.0570 H 1 noname 0.0639 49 H8 1.7988 3.9651 7.5560 H 1 noname 0.0639 50 H9 4.1792 4.0598 4.8284 H 1 noname 0.1385 51 H10 2.8664 5.4825 3.5479 H 1 noname 0.1385 52 H11 1.0479 5.9847 1.9302 H 1 noname 0.0639 53 H12 0.8215 6.5927 6.2808 H 1 noname 0.0639 54 H13 -1.0559 7.3231 1.6300 H 1 noname 0.0630 55 H14 -1.2753 7.9259 5.9817 H 1 noname 0.0630 56 H15 -6.6245 10.1363 6.3739 H 1 noname 0.0459 57 H16 -5.6796 8.5099 6.2120 H 1 noname 0.0459 58 H17 -3.1365 11.4610 5.4936 H 1 noname 0.0459 59 H18 -4.6003 12.0759 6.5152 H 1 noname 0.0459 60 H19 -6.0117 10.3718 8.5208 H 1 noname 0.0580 61 H20 -5.4854 8.5600 8.4502 H 1 noname 0.0580 62 H21 -2.3919 10.1337 7.2359 H 1 noname 0.0580 63 H22 -2.9747 11.6901 8.1316 H 1 noname 0.0580 64 H23 -7.0868 9.2691 2.3386 H 1 noname 0.0569 65 H24 -7.1486 9.4348 4.2182 H 1 noname 0.0569 66 H25 -5.0534 11.1620 -1.3251 H 1 noname 0.0570 67 H26 -6.6599 10.2878 -0.8569 H 1 noname 0.0570 68 H27 -8.8046 10.9735 4.1106 H 1 noname 0.0254 69 H28 -8.2178 11.6528 2.5735 H 1 noname 0.0254 70 H29 -9.1964 10.1659 2.5735 H 1 noname 0.0254 71 H30 -6.8519 12.7536 0.3097 H 1 noname 0.0254 72 H31 -6.0585 13.1578 -1.2315 H 1 noname 0.0254 73 H32 -7.6179 12.2996 -1.2315 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 29 1 31 26 28 1 32 27 30 1 33 27 31 1 34 28 32 1 35 29 33 2 36 29 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 34 38 1 41 35 39 1 42 36 39 1 43 37 40 1 44 38 41 1 45 4 42 1 46 5 43 1 47 5 44 1 48 5 45 1 49 7 46 1 50 8 47 1 51 9 48 1 52 10 49 1 53 12 50 1 54 15 51 1 55 17 52 1 56 18 53 1 57 19 54 1 58 20 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 31 59 1 63 35 60 1 64 35 61 1 65 36 62 1 66 36 63 1 67 37 64 1 68 37 65 1 69 38 66 1 70 38 67 1 71 40 68 1 72 40 69 1 73 40 70 1 74 41 71 1 75 41 72 1 76 41 73 1 @SUBSTRUCTURE 1 noname 1