@MOLECULE 251593 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 -6.3135 -2.0007 2.8556 S 1 noname 0.0491 2 O1 -7.1437 -1.7349 1.5259 O.2 1 noname -0.1898 3 O2 -6.6899 -0.9040 3.9436 O.2 1 noname -0.1898 4 C1 -4.5530 -1.9065 2.4928 C.3 1 noname 0.1178 5 C2 -6.7081 -3.6375 3.4923 C.3 1 noname 0.0468 6 C3 -4.1565 -3.0673 1.7010 C.2 1 noname 0.0571 7 C4 -3.7625 -1.8885 3.8027 C.3 1 noname -0.0376 8 C5 -4.2625 -0.6279 1.7043 C.3 1 noname -0.0376 9 N1 -4.3085 -4.3317 2.1719 N.2 1 noname -0.2334 10 C6 -3.6005 -2.9247 0.4175 C.2 1 noname 0.0539 11 C7 -3.9607 -5.4691 1.4811 C.2 1 noname 0.0577 12 O3 -3.4045 -1.6584 -0.1191 O.3 1 noname -0.2541 13 C8 -3.1628 -4.0755 -0.2825 C.2 1 noname 0.0734 14 N2 -3.3672 -5.3113 0.2578 N.2 1 noname -0.2184 15 C9 -4.2313 -6.7797 2.0195 C.2 1 noname 0.0016 16 C10 -3.7705 -1.5600 -1.5286 C.3 1 noname 0.0719 17 N3 -2.5954 -3.8252 -1.5209 N.3 1 noname -0.0766 18 C11 -3.8069 -8.0062 1.4018 C.2 1 noname 0.0149 19 C12 -4.9875 -6.8731 3.2283 C.2 1 noname -0.0209 20 C13 -2.9416 -2.6333 -2.3056 C.3 1 noname 0.0633 21 C14 -1.5010 -4.6501 -2.0038 C.3 1 noname 0.0286 22 C15 -4.1210 -9.2297 2.0061 C.2 1 noname 0.0725 23 C16 -3.0942 -8.3285 0.2468 C.2 1 noname -0.0266 24 C17 -5.2869 -8.1358 3.7948 C.2 1 noname 0.0009 25 C18 -3.5139 -3.1481 -3.6502 C.3 1 noname 0.0650 26 C19 -1.5286 -4.8389 -3.5586 C.3 1 noname 0.0600 27 N4 -4.8380 -9.2653 3.1650 N.2 1 noname -0.2410 28 N5 -3.6273 -10.2487 1.2875 N.3 1 noname -0.0375 29 C20 -3.0031 -9.7201 0.2165 C.2 1 noname -0.1124 30 O4 -2.6437 -4.1857 -4.2617 O.3 1 noname -0.3782 31 H1 -6.7026 -3.6145 4.5820 H 1 noname 0.0426 32 H2 -7.6956 -3.9359 3.1402 H 1 noname 0.0426 33 H3 -5.9652 -4.3531 3.1402 H 1 noname 0.0426 34 H4 -3.5686 -2.9119 4.1241 H 1 noname 0.0253 35 H5 -2.8160 -1.3705 3.6488 H 1 noname 0.0253 36 H6 -4.3399 -1.3705 4.5684 H 1 noname 0.0253 37 H7 -4.0762 0.1922 2.3977 H 1 noname 0.0253 38 H8 -3.3843 -0.7797 1.0767 H 1 noname 0.0253 39 H9 -5.1201 -0.3853 1.0767 H 1 noname 0.0253 40 H10 -4.8241 -1.8334 -1.5862 H 1 noname 0.0589 41 H11 -3.4449 -0.5727 -1.8563 H 1 noname 0.0589 42 H12 -5.3407 -5.9693 3.7247 H 1 noname 0.0646 43 H13 -2.0212 -2.0809 -2.4948 H 1 noname 0.0520 44 H14 -0.6010 -4.0863 -1.7586 H 1 noname 0.0459 45 H15 -1.6718 -5.6275 -1.5524 H 1 noname 0.0459 46 H16 -2.6888 -7.6314 -0.4866 H 1 noname 0.0643 47 H17 -5.8624 -8.2382 4.7149 H 1 noname 0.0840 48 H18 -4.4537 -3.6523 -3.4248 H 1 noname 0.0583 49 H19 -3.4989 -2.3089 -4.3455 H 1 noname 0.0583 50 H20 -0.6401 -4.3430 -3.9495 H 1 noname 0.0580 51 H21 -1.6843 -5.9021 -3.7417 H 1 noname 0.0580 52 H22 -3.7101 -11.2301 1.5109 H 1 noname 0.1537 53 H23 -2.5070 -10.3187 -0.5474 H 1 noname 0.0789 @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 4 8 1 8 6 9 2 9 6 10 1 10 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 15 18 2 19 15 19 1 20 20 16 1 21 17 21 1 22 20 17 1 23 18 22 1 24 18 23 1 25 19 24 2 26 20 25 1 27 21 26 1 28 22 27 2 29 22 28 1 30 23 29 2 31 24 27 1 32 25 30 1 33 26 30 1 34 28 29 1 35 5 31 1 36 5 32 1 37 5 33 1 38 7 34 1 39 7 35 1 40 7 36 1 41 8 37 1 42 8 38 1 43 8 39 1 44 16 40 1 45 16 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1