@MOLECULE DB00795 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 -0.5774 -1.6037 -0.9025 S 1 noname -0.0902 2 O1 -0.1583 -2.0602 -2.3823 O.2 1 noname -0.1941 3 O2 -2.1355 -1.9272 -0.6395 O.2 1 noname -0.1941 4 N1 0.3107 -2.5311 0.2442 N.3 1 noname 0.1041 5 C1 -0.3014 0.1188 -0.9092 C.2 1 noname 0.0303 6 C2 0.3261 -3.8894 0.2852 C.2 1 noname 0.0337 7 C3 0.9811 0.6186 -0.5401 C.2 1 noname 0.0314 8 C4 -1.3622 0.9242 -1.4229 C.2 1 noname 0.0314 9 N2 1.0907 -4.5302 1.2437 N.2 1 noname -0.2440 10 C5 -0.3892 -4.6883 -0.6643 C.2 1 noname -0.0136 11 C6 1.2034 2.0131 -0.6450 C.2 1 noname 0.0183 12 C7 -1.1545 2.3173 -1.5325 C.2 1 noname 0.0183 13 C8 1.2636 -5.8981 1.3426 C.2 1 noname -0.0032 14 C9 -0.2325 -6.0968 -0.5847 C.2 1 noname -0.0408 15 C10 0.1194 2.8062 -1.1259 C.2 1 noname 0.0389 16 C11 0.5882 -6.7187 0.3993 C.2 1 noname -0.0431 17 N3 0.3043 4.1165 -1.2046 N.2 1 noname -0.1689 18 N4 1.4197 4.5636 -1.4152 N.2 1 noname -0.1752 19 C12 1.6017 5.8535 -1.4927 C.2 1 noname 0.0140 20 C13 2.8726 6.3629 -1.7325 C.2 1 noname 0.0545 21 C14 0.5247 6.7181 -1.3353 C.2 1 noname 0.0260 22 C15 3.0665 7.7369 -1.8151 C.2 1 noname 0.0383 23 C16 0.7186 8.0920 -1.4179 C.2 1 noname 0.0021 24 C17 1.9895 8.6014 -1.6578 C.2 1 noname 0.0589 25 C18 4.3373 8.2463 -2.0549 C.2 1 noname 0.0963 26 O3 2.1777 9.9358 -1.7379 O.3 1 noname -0.2754 27 O4 5.1596 7.5848 -2.7248 O.2 1 noname -0.2568 28 O5 4.6835 9.4554 -1.5645 O.3 1 noname -0.2171 29 H1 0.9091 -2.2355 1.0023 H 1 noname 0.1522 30 H2 1.7693 -0.0467 -0.1878 H 1 noname 0.0640 31 H3 -2.3123 0.4839 -1.7254 H 1 noname 0.0640 32 H4 -1.0314 -4.2393 -1.4221 H 1 noname 0.0656 33 H5 2.1613 2.4542 -0.3692 H 1 noname 0.0646 34 H6 -1.9343 2.9787 -1.9101 H 1 noname 0.0646 35 H7 1.9010 -6.3093 2.1254 H 1 noname 0.0839 36 H8 -0.7606 -6.7225 -1.3042 H 1 noname 0.0624 37 H9 0.6974 -7.8028 0.4299 H 1 noname 0.0638 38 H10 3.7171 5.6850 -1.8559 H 1 noname 0.0655 39 H11 -0.4718 6.3186 -1.1472 H 1 noname 0.0646 40 H12 -0.1260 8.7700 -1.2945 H 1 noname 0.0651 41 H13 2.2299 10.3053 -0.8534 H 1 noname 0.2182 42 H14 4.6750 9.4259 -0.6050 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 17 18 2 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 24 1 28 24 26 1 29 25 27 2 30 25 28 1 31 4 29 1 32 7 30 1 33 8 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 16 37 1 40 20 38 1 41 21 39 1 42 23 40 1 43 26 41 1 44 28 42 1 @SUBSTRUCTURE 1 noname 1