@MOLECULE DB02582 47 46 1 SMALL USER_CHARGES @ATOM 1 S1 0.2574 -3.1157 -1.2083 S.3 1 noname -0.1765 2 C1 1.1636 -1.6465 -0.6983 C.3 1 noname 0.0207 3 C2 2.0283 -1.9778 0.5196 C.3 1 noname 0.1249 4 N1 2.9175 -2.9744 0.1929 N.2 1 noname -0.2229 5 C3 2.7483 -0.8106 0.9248 C.2 1 noname 0.0362 6 C4 3.7393 -3.4072 1.0665 C.2 1 noname 0.0210 7 O1 2.2184 0.0198 1.8034 O.3 1 noname -0.2577 8 N2 3.9021 -0.5721 0.4375 N.2 1 noname -0.2092 9 O2 3.7364 -2.8985 2.2845 O.3 1 noname -0.2650 10 C5 4.6641 -4.4436 0.7267 C.3 1 noname 0.0116 11 C6 4.5944 0.5502 0.8271 C.3 1 noname 0.1583 12 C7 5.9553 -3.8202 0.1931 C.3 1 noname -0.0437 13 C8 4.8180 0.5062 2.2388 C.2 1 noname 0.1499 14 C9 5.8776 0.5961 0.1323 C.2 1 noname -0.0640 15 C10 6.9448 -4.9291 -0.1705 C.3 1 noname -0.0279 16 O3 4.3649 1.4116 2.9719 O.2 1 noname -0.2452 17 O4 5.5185 -0.5132 2.7798 O.3 1 noname -0.2106 18 C11 6.1702 1.6262 -0.6565 C.2 1 noname -0.0795 19 C12 6.8198 -0.4664 0.2998 C.3 1 noname -0.0415 20 C13 8.2361 -4.3057 -0.7041 C.3 1 noname 0.0913 21 N3 9.1815 -5.3653 -1.0515 N.3 1 noname -0.3194 22 C14 8.8222 -3.4475 0.3213 C.2 1 noname 0.1437 23 O5 8.9923 -2.2300 0.0950 O.2 1 noname -0.2496 24 O6 9.1803 -3.9688 1.5140 O.3 1 noname -0.2140 25 H1 -0.1493 -3.7750 -0.1395 H 1 noname 0.1022 26 H2 1.8873 -1.3803 -1.4687 H 1 noname 0.0404 27 H3 0.4633 -0.8985 -0.3266 H 1 noname 0.0404 28 H4 1.4690 -2.3550 1.3758 H 1 noname 0.0650 29 H5 2.4140 -0.2867 2.6919 H 1 noname 0.2196 30 H6 3.7348 -3.6104 2.9286 H 1 noname 0.2195 31 H7 4.8974 -4.9473 1.6648 H 1 noname 0.0353 32 H8 4.1973 -4.9974 -0.0878 H 1 noname 0.0353 33 H9 3.9705 1.4082 0.5765 H 1 noname 0.0710 34 H10 5.6984 -3.3108 -0.7357 H 1 noname 0.0272 35 H11 6.3985 -3.2607 1.0169 H 1 noname 0.0272 36 H12 7.2017 -5.4385 0.7583 H 1 noname 0.0288 37 H13 6.5016 -5.4886 -0.9943 H 1 noname 0.0288 38 H14 5.4791 -0.4560 3.7373 H 1 noname 0.2213 39 H15 7.1982 1.7904 -0.9797 H 1 noname 0.0538 40 H16 5.3821 2.3063 -0.9797 H 1 noname 0.0538 41 H17 6.9793 -0.6464 1.3629 H 1 noname 0.0277 42 H18 6.4332 -1.3719 -0.1679 H 1 noname 0.0277 43 H19 7.7650 -0.1910 -0.1679 H 1 noname 0.0277 44 H20 8.0598 -3.7004 -1.5933 H 1 noname 0.0571 45 H21 8.8555 -6.3137 -1.1715 H 1 noname 0.1191 46 H22 10.1608 -5.1490 -1.1715 H 1 noname 0.1191 47 H23 9.1647 -4.9273 1.4619 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 11 8 1 11 10 12 1 12 11 13 1 13 11 14 1 14 12 15 1 15 13 16 2 16 13 17 1 17 14 18 2 18 14 19 1 19 15 20 1 20 20 21 1 21 20 22 1 22 22 23 2 23 22 24 1 24 1 25 1 25 2 26 1 26 2 27 1 27 3 28 1 28 7 29 1 29 9 30 1 30 10 31 1 31 10 32 1 32 11 33 1 33 12 34 1 34 12 35 1 35 15 36 1 36 15 37 1 37 17 38 1 38 18 39 1 39 18 40 1 40 19 41 1 41 19 42 1 42 19 43 1 43 20 44 1 44 21 45 1 45 21 46 1 46 24 47 1 @SUBSTRUCTURE 1 noname 1