@MOLECULE DB01958 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 2.3532 -1.6454 -0.2028 S.3 1 noname -0.0959 2 C1 1.2129 -0.3881 -0.5369 C.2 1 noname 0.0029 3 C2 3.8559 -0.9449 0.2912 C.2 1 noname -0.0321 4 C3 0.3602 0.1224 0.4712 C.2 1 noname -0.0590 5 C4 1.0917 0.1774 -1.8361 C.2 1 noname -0.0296 6 C5 4.9315 -1.7638 0.6147 C.2 1 noname -0.0351 7 C6 3.9877 0.4369 0.3646 C.2 1 noname -0.0351 8 C7 0.4364 -0.4000 1.7769 C.2 1 noname 0.0449 9 C8 -0.5960 1.1717 0.2061 C.2 1 noname 0.0591 10 C9 0.1467 1.2219 -2.1201 C.2 1 noname -0.0260 11 C10 6.1389 -1.2009 1.0115 C.2 1 noname -0.0539 12 C11 5.1951 0.9998 0.7614 C.2 1 noname -0.0539 13 N1 -0.3943 0.1080 2.7275 N.2 1 noname -0.2620 14 N2 1.3063 -1.3744 2.0760 N.3 1 noname -0.1114 15 N3 -1.3966 1.6302 1.2133 N.2 1 noname -0.2702 16 C12 -0.7148 1.7373 -1.1008 C.2 1 noname -0.0059 17 C13 6.2707 0.1809 1.0849 C.2 1 noname -0.0495 18 C14 -1.2967 1.1028 2.4639 C.2 1 noname 0.0812 19 C15 7.5388 0.7722 1.5018 C.3 1 noname 0.0155 20 N4 -2.0874 1.5606 3.4441 N.3 1 noname -0.0795 21 C16 7.5447 0.9474 3.0217 C.3 1 noname -0.0561 22 C17 8.6901 -0.1476 1.0900 C.3 1 noname -0.0561 23 C18 7.7107 2.1362 0.8304 C.3 1 noname -0.0561 24 H1 1.7365 -0.1975 -2.6309 H 1 noname 0.0634 25 H2 4.8281 -2.8473 0.5571 H 1 noname 0.0634 26 H3 3.1443 1.0791 0.1109 H 1 noname 0.0634 27 H4 0.0820 1.6312 -3.1283 H 1 noname 0.0623 28 H5 6.9823 -1.8430 1.2652 H 1 noname 0.0626 29 H6 5.2984 2.0834 0.8190 H 1 noname 0.0626 30 H7 0.9816 -2.3241 2.1888 H 1 noname 0.1258 31 H8 2.2866 -1.1591 2.1888 H 1 noname 0.1258 32 H9 -1.4332 2.5296 -1.3115 H 1 noname 0.0645 33 H10 -1.7046 1.7332 4.3627 H 1 noname 0.1273 34 H11 -3.0662 1.7332 3.2643 H 1 noname 0.1273 35 H12 7.5465 -0.0319 3.5003 H 1 noname 0.0239 36 H13 8.4358 1.4995 3.3203 H 1 noname 0.0239 37 H14 6.6559 1.4995 3.3272 H 1 noname 0.0239 38 H15 9.1796 -0.5386 1.9820 H 1 noname 0.0239 39 H16 8.3000 -0.9750 0.4973 H 1 noname 0.0239 40 H17 9.4110 0.4157 0.4973 H 1 noname 0.0239 41 H18 7.8079 2.9075 1.5945 H 1 noname 0.0239 42 H19 8.6063 2.1252 0.2093 H 1 noname 0.0239 43 H20 6.8403 2.3477 0.2093 H 1 noname 0.0239 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 8 14 1 14 9 15 2 15 9 16 1 16 10 16 2 17 11 17 2 18 12 17 1 19 13 18 2 20 15 18 1 21 17 19 1 22 18 20 1 23 19 21 1 24 19 22 1 25 19 23 1 26 5 24 1 27 6 25 1 28 7 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 14 30 1 33 14 31 1 34 16 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1