@MOLECULE DB00923 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 2.2513 -0.6836 2.2311 S.3 1 noname -0.1351 2 C1 3.8246 -0.9757 1.3290 C.3 1 noname 0.0924 3 C2 1.3260 -2.2808 2.0552 C.3 1 noname 0.0189 4 N1 3.5583 -1.7465 0.1846 N.3 1 noname 0.0603 5 C3 4.4412 0.0590 0.3686 C.3 1 noname 0.1141 6 C4 1.7548 -3.1139 0.9277 C.2 1 noname 0.0146 7 C5 2.7627 -2.8088 0.0801 C.2 1 noname 0.0336 8 C6 4.1666 -0.9438 -0.8021 C.2 1 noname 0.0861 9 N2 3.7679 1.3666 0.2550 N.3 1 noname -0.0691 10 C7 1.0119 -4.3116 0.6634 C.3 1 noname 0.0249 11 C8 2.9814 -3.6544 -0.9623 C.2 1 noname 0.1010 12 O1 4.3842 -1.0043 -2.0316 O.2 1 noname -0.2823 13 C9 4.3966 2.3348 1.1763 C.2 1 noname 0.0433 14 S2 -0.2014 -3.9590 -0.6626 S.3 1 noname -0.0365 15 O2 4.1343 -3.7895 -1.4262 O.2 1 noname -0.2530 16 O3 1.9535 -4.3479 -1.4961 O.3 1 noname -0.2142 17 O4 5.3213 2.0871 1.9801 O.2 1 noname -0.2945 18 C10 3.7281 3.6788 0.9797 C.3 1 noname 0.0467 19 C11 -1.4167 -5.2320 -0.6316 C.2 1 noname 0.0793 20 C12 4.3304 4.6582 1.8795 C.2 1 noname -0.0423 21 N3 -2.3834 -5.3157 -1.5420 N.2 1 noname -0.1033 22 N4 -1.5895 -6.1903 0.2839 N.3 1 noname 0.0772 23 C13 3.8778 5.9724 1.8797 C.2 1 noname -0.0415 24 C14 5.3565 4.2764 2.7360 C.2 1 noname -0.0521 25 N5 -3.1292 -6.3015 -1.1639 N.2 1 noname -0.0810 26 N6 -2.6586 -6.8247 -0.0809 N.2 1 noname -0.1696 27 C15 -0.7802 -6.4546 1.4079 C.3 1 noname 0.1243 28 C16 4.4512 6.9048 2.7363 C.2 1 noname -0.0510 29 C17 2.8001 6.3735 0.9800 C.3 1 noname 0.0181 30 C18 5.9299 5.2088 3.5926 C.2 1 noname -0.0591 31 C19 -1.5782 -6.3242 2.6236 C.2 1 noname 0.1451 32 C20 5.4773 6.5230 3.5928 C.2 1 noname -0.0587 33 N7 1.5131 6.1878 1.6482 N.3 1 noname -0.3264 34 O5 -1.2597 -5.4846 3.4932 O.2 1 noname -0.2487 35 O6 -2.6600 -7.1103 2.8085 O.3 1 noname -0.2133 36 H1 4.5640 -1.3117 2.0559 H 1 noname 0.0615 37 H2 1.5530 -2.9366 2.8958 H 1 noname 0.0428 38 H3 0.2892 -2.0820 1.7837 H 1 noname 0.0428 39 H4 5.4120 0.5119 0.5698 H 1 noname 0.0592 40 H5 2.9933 1.5685 -0.3608 H 1 noname 0.1319 41 H6 1.7812 -4.9994 0.3124 H 1 noname 0.0432 42 H7 0.5074 -4.4962 1.6118 H 1 noname 0.0432 43 H8 1.4132 -4.7124 -0.7912 H 1 noname 0.2217 44 H9 3.9600 4.0133 -0.0315 H 1 noname 0.0411 45 H10 2.6898 3.5757 1.2950 H 1 noname 0.0411 46 H11 5.7114 3.2458 2.7358 H 1 noname 0.0625 47 H12 -0.4793 -7.4990 1.3265 H 1 noname 0.0600 48 H13 -0.0242 -5.6696 1.4290 H 1 noname 0.0600 49 H14 4.0963 7.9354 2.7365 H 1 noname 0.0626 50 H15 2.9151 7.4439 0.8095 H 1 noname 0.0476 51 H16 2.8204 5.6821 0.1376 H 1 noname 0.0476 52 H17 6.7345 4.9094 4.2642 H 1 noname 0.0622 53 H18 5.9270 7.2542 4.2646 H 1 noname 0.0622 54 H19 0.9436 6.9895 1.8791 H 1 noname 0.1187 55 H20 1.1934 5.2580 1.8791 H 1 noname 0.1187 56 H21 -2.8161 -7.2238 3.7489 H 1 noname 0.2213 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 1 15 10 14 1 16 11 15 2 17 11 16 1 18 13 17 2 19 13 18 1 20 14 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 22 26 1 28 22 27 1 29 23 28 1 30 23 29 1 31 24 30 2 32 25 26 2 33 27 31 1 34 28 32 2 35 29 33 1 36 30 32 1 37 31 34 2 38 31 35 1 39 2 36 1 40 3 37 1 41 3 38 1 42 5 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 16 43 1 47 18 44 1 48 18 45 1 49 24 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 29 50 1 54 29 51 1 55 30 52 1 56 32 53 1 57 33 54 1 58 33 55 1 59 35 56 1 @SUBSTRUCTURE 1 noname 1