@MOLECULE 50400357 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 -2.2071 3.0656 -2.8323 S 1 noname -0.0591 2 O1 -1.5196 2.1937 -3.9704 O.2 1 noname -0.1927 3 O2 -1.3575 4.3878 -2.5915 O.2 1 noname -0.1927 4 N1 -2.2762 2.1484 -1.3647 N.3 1 noname 0.0164 5 C1 -3.8756 3.5091 -3.3417 C.3 1 noname 0.0604 6 C2 -0.9054 1.7705 -0.9542 C.3 1 noname 0.0595 7 C3 -3.0553 0.9127 -1.5921 C.3 1 noname 0.0467 8 C4 -1.0282 0.3794 -0.5391 C.2 1 noname 0.0342 9 C5 -2.2833 -0.1159 -0.8935 C.2 1 noname 0.0074 10 N2 -0.0956 -0.3924 0.0846 N.2 1 noname -0.2461 11 C6 -2.5563 -1.4740 -0.5893 C.2 1 noname 0.0541 12 C7 -0.3651 -1.6882 0.4229 C.2 1 noname 0.0727 13 N3 -1.5821 -2.1882 0.0830 N.2 1 noname -0.2293 14 N4 -3.6691 -2.1644 -1.0103 N.3 1 noname -0.0899 15 C8 0.5722 -2.4676 1.0910 C.2 1 noname -0.0185 16 C9 -4.9373 -2.1118 -0.3022 C.3 1 noname 0.0281 17 C10 -3.4807 -3.0280 -2.1546 C.3 1 noname 0.0281 18 C11 0.2719 -3.7834 1.4233 C.2 1 noname -0.0122 19 C12 1.8097 -1.9310 1.4269 C.2 1 noname -0.0122 20 C13 -5.5896 -3.5216 -0.1644 C.3 1 noname 0.0599 21 C14 -3.7649 -4.4975 -1.7035 C.3 1 noname 0.0599 22 C15 1.2091 -4.5627 2.0914 C.2 1 noname -0.0223 23 C16 2.7469 -2.7103 2.0950 C.2 1 noname -0.0223 24 O3 -4.7809 -4.6490 -0.6487 O.3 1 noname -0.3786 25 C17 2.4466 -4.0262 2.4273 C.2 1 noname -0.0036 26 N5 3.3502 -4.7774 3.0713 N.3 1 noname -0.1344 27 C18 2.9449 -5.7488 3.9007 C.2 1 noname 0.0382 28 O4 3.7878 -6.4496 4.5015 O.2 1 noname -0.2747 29 N6 1.6362 -5.9689 4.0860 N.3 1 noname -0.0587 30 C19 1.2098 -6.9910 4.9587 C.3 1 noname 0.0011 31 C20 -0.3194 -7.0305 4.9893 C.3 1 noname -0.0521 32 H1 -4.4935 3.6733 -2.4589 H 1 noname 0.0440 33 H2 -3.8432 4.4214 -3.9374 H 1 noname 0.0440 34 H3 -4.3005 2.7011 -3.9374 H 1 noname 0.0440 35 H4 -0.2674 1.7968 -1.8376 H 1 noname 0.0512 36 H5 -0.6414 2.3561 -0.0736 H 1 noname 0.0512 37 H6 -4.0128 1.0162 -1.0816 H 1 noname 0.0497 38 H7 -3.0276 0.6851 -2.6577 H 1 noname 0.0497 39 H8 -4.6845 -1.7681 0.7009 H 1 noname 0.0459 40 H9 -5.5881 -1.5101 -0.9366 H 1 noname 0.0459 41 H10 -4.2449 -2.7359 -2.8749 H 1 noname 0.0459 42 H11 -2.4257 -2.9469 -2.4163 H 1 noname 0.0459 43 H12 -0.6985 -4.2042 1.1600 H 1 noname 0.0630 44 H13 2.0451 -0.8991 1.1663 H 1 noname 0.0630 45 H14 -5.7001 -3.7106 0.9034 H 1 noname 0.0580 46 H15 -6.4665 -3.5236 -0.8119 H 1 noname 0.0580 47 H16 -4.1920 -5.0118 -2.5644 H 1 noname 0.0580 48 H17 -2.8466 -4.8679 -1.2479 H 1 noname 0.0580 49 H18 0.9737 -5.5946 2.3520 H 1 noname 0.0639 50 H19 3.7173 -2.2895 2.3583 H 1 noname 0.0639 51 H20 4.3366 -4.6116 2.9316 H 1 noname 0.1384 52 H21 0.9887 -5.3803 3.5816 H 1 noname 0.1323 53 H22 1.5648 -7.9192 4.5111 H 1 noname 0.0430 54 H23 1.5617 -6.6926 5.9462 H 1 noname 0.0430 55 H24 -0.6620 -7.0394 6.0240 H 1 noname 0.0243 56 H25 -0.7158 -6.1505 4.4828 H 1 noname 0.0243 57 H26 -0.6698 -7.9298 4.4828 H 1 noname 0.0243 @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 8 9 2 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 24 1 27 22 25 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 29 30 1 34 30 31 1 35 5 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 7 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 23 50 1 54 26 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 31 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1