@MOLECULE 151020 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 -1.8975 7.2318 -3.6815 S 1 noname -0.0431 2 O1 -2.5797 8.6674 -3.7243 O.2 1 noname -0.1910 3 O2 -0.5721 7.2484 -4.5596 O.2 1 noname -0.1910 4 N1 -1.5123 6.8420 -2.0934 N.3 1 noname 0.0822 5 C1 -3.0386 6.0055 -4.3405 C.3 1 noname 0.0605 6 C2 -1.3372 5.5176 -1.9885 C.2 1 noname -0.0138 7 C3 -0.0525 4.9325 -2.1861 C.2 1 noname -0.0169 8 C4 -2.4358 4.6547 -1.6751 C.2 1 noname -0.0382 9 C5 0.1169 3.5068 -2.0670 C.2 1 noname -0.0209 10 C6 -2.3010 3.2349 -1.5532 C.2 1 noname -0.0493 11 C7 1.4030 2.9413 -2.2569 C.2 1 noname -0.0271 12 C8 -1.0103 2.6608 -1.7527 C.2 1 noname -0.0446 13 N2 1.6761 1.6241 -2.1175 N.2 1 noname -0.2223 14 N3 2.5204 3.6283 -2.6077 N.3 1 noname 0.0212 15 C9 2.9762 1.4777 -2.3954 C.2 1 noname -0.0245 16 C10 3.5042 2.7279 -2.6985 C.2 1 noname 0.1107 17 C11 3.8174 0.3498 -2.4629 C.2 1 noname 0.0704 18 N4 4.8161 2.8810 -3.0415 N.2 1 noname -0.2608 19 N5 5.1157 0.5823 -2.7976 N.2 1 noname -0.2687 20 N6 3.4759 -0.9564 -2.2983 N.3 1 noname -0.0794 21 C12 5.6584 1.7960 -3.0874 C.2 1 noname 0.0822 22 C13 3.4861 -1.5492 -0.9717 C.3 1 noname 0.0282 23 C14 3.3876 -1.7447 -3.5100 C.3 1 noname 0.0282 24 N7 7.0007 1.8160 -3.4200 N.3 1 noname -0.0568 25 C15 4.0834 -2.9968 -0.9783 C.3 1 noname 0.0599 26 C16 4.4284 -2.9111 -3.4521 C.3 1 noname 0.0599 27 C17 7.4617 2.4254 -4.6504 C.3 1 noname 0.0296 28 C18 7.9515 1.0978 -2.5885 C.3 1 noname 0.0296 29 O3 4.9647 -3.2107 -2.1222 O.3 1 noname -0.3786 30 C19 8.4390 1.5035 -5.4538 C.3 1 noname 0.0600 31 C20 8.6697 -0.0080 -3.4117 C.3 1 noname 0.0600 32 O4 8.6318 0.1698 -4.8647 O.3 1 noname -0.3786 33 H1 -1.3921 7.3766 -1.2450 H 1 noname 0.1502 34 H2 -3.5252 5.4825 -3.5172 H 1 noname 0.0440 35 H3 -3.7923 6.5019 -4.9517 H 1 noname 0.0440 36 H4 -2.4892 5.2894 -4.9517 H 1 noname 0.0440 37 H5 0.7965 5.5723 -2.4271 H 1 noname 0.0647 38 H6 -3.4194 5.0988 -1.5222 H 1 noname 0.0639 39 H7 -3.1594 2.6070 -1.3147 H 1 noname 0.0623 40 H8 -0.8860 1.5815 -1.6654 H 1 noname 0.0630 41 H9 2.6040 4.6216 -2.7703 H 1 noname 0.1559 42 H10 4.1581 -0.9186 -0.3896 H 1 noname 0.0459 43 H11 2.4352 -1.6282 -0.6935 H 1 noname 0.0459 44 H12 2.3890 -2.1816 -3.4992 H 1 noname 0.0459 45 H13 3.6791 -1.0710 -4.3158 H 1 noname 0.0459 46 H14 4.7276 -3.0909 -0.1041 H 1 noname 0.0580 47 H15 3.2574 -3.6929 -1.1241 H 1 noname 0.0580 48 H16 3.8985 -3.8200 -3.7370 H 1 noname 0.0580 49 H17 5.2979 -2.5855 -4.0232 H 1 noname 0.0580 50 H18 6.5601 2.5489 -5.2504 H 1 noname 0.0459 51 H19 8.0265 3.3004 -4.3289 H 1 noname 0.0459 52 H20 8.6997 1.8368 -2.3017 H 1 noname 0.0459 53 H21 7.3512 0.6050 -1.8237 H 1 noname 0.0459 54 H22 7.9721 1.3110 -6.4197 H 1 noname 0.0580 55 H23 9.4239 1.9681 -5.4075 H 1 noname 0.0580 56 H24 9.7285 0.0524 -3.1602 H 1 noname 0.0580 57 H25 8.1204 -0.9335 -3.2389 H 1 noname 0.0580 @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 1 11 9 12 2 12 10 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 2 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 1 35 30 32 1 36 31 32 1 37 4 33 1 38 5 34 1 39 5 35 1 40 5 36 1 41 7 37 1 42 8 38 1 43 10 39 1 44 12 40 1 45 14 41 1 46 22 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 @SUBSTRUCTURE 1 noname 1