@MOLECULE 111640 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5996 -6.9775 1.1475 O.3 1 noname -0.3849 2 C1 -2.7824 -5.8462 0.8854 C.3 1 noname 0.0922 3 C2 -2.1235 -6.2830 -0.3805 C.2 1 noname -0.0411 4 C3 -1.8486 -5.8129 2.1612 C.3 1 noname -0.0066 5 C4 -3.7026 -4.6019 0.6854 C.3 1 noname -0.0066 6 C5 -1.9531 -7.6994 -0.5473 C.2 1 noname -0.0481 7 C6 -1.7103 -5.3749 -1.4331 C.2 1 noname -0.0481 8 C7 -1.7411 -4.4363 2.9092 C.3 1 noname 0.0076 9 C8 -2.8430 -3.3358 0.9755 C.3 1 noname 0.0076 10 C9 -1.3759 -8.2138 -1.7476 C.2 1 noname -0.0581 11 C10 -1.1516 -5.8722 -2.6420 C.2 1 noname -0.0581 12 N1 -2.5769 -3.3547 2.3952 N.3 1 noname -0.0899 13 C11 -0.9940 -7.2875 -2.7710 C.2 1 noname -0.0610 14 C12 -3.1235 -2.3957 3.2511 C.2 1 noname 0.0559 15 N2 -2.3726 -2.0024 4.3410 N.2 1 noname -0.2414 16 C13 -4.4297 -1.8190 3.0808 C.2 1 noname 0.0211 17 C14 -2.8453 -1.1232 5.2749 C.2 1 noname 0.0406 18 C15 -5.2303 -2.0520 2.0870 C.1 1 noname -0.0116 19 C16 -4.9053 -0.9325 4.0691 C.2 1 noname 0.0305 20 N3 -4.1032 -0.6221 5.1249 N.2 1 noname -0.2628 21 C17 -5.8674 -2.3281 1.1133 C.1 1 noname -0.0264 22 C18 -6.2416 -0.3543 3.9616 C.3 1 noname 0.0410 23 C19 -6.5486 -2.6603 0.0474 C.2 1 noname -0.0258 24 C20 -7.3987 -3.8015 0.1025 C.2 1 noname 0.0130 25 C21 -6.4764 -1.8533 -1.1257 C.2 1 noname -0.0243 26 N4 -8.1363 -4.0539 -1.0303 N.2 1 noname -0.2633 27 C22 -7.2522 -2.1437 -2.2749 C.2 1 noname -0.0315 28 C23 -8.0980 -3.2903 -2.1804 C.2 1 noname 0.0173 29 N5 -8.8666 -3.6307 -3.2239 N.3 1 noname -0.1209 30 H1 -3.6860 -7.0970 2.0962 H 1 noname 0.2113 31 H2 -2.3119 -6.4911 2.8777 H 1 noname 0.0313 32 H3 -0.8437 -6.0151 1.7906 H 1 noname 0.0313 33 H4 -3.9780 -4.5697 -0.3687 H 1 noname 0.0313 34 H5 -4.4779 -4.6470 1.4502 H 1 noname 0.0313 35 H6 -2.2630 -8.3866 0.2400 H 1 noname 0.0626 36 H7 -1.8219 -4.2972 -1.3132 H 1 noname 0.0626 37 H8 -2.1165 -4.5975 3.9197 H 1 noname 0.0436 38 H9 -0.7243 -4.0744 2.7568 H 1 noname 0.0436 39 H10 -1.8779 -3.4477 0.4814 H 1 noname 0.0436 40 H11 -3.4509 -2.4504 0.7895 H 1 noname 0.0436 41 H12 -1.2305 -9.2860 -1.8791 H 1 noname 0.0622 42 H13 -0.8549 -5.1929 -3.4411 H 1 noname 0.0622 43 H14 -0.5626 -7.6785 -3.6925 H 1 noname 0.0622 44 H15 -2.2299 -0.8269 6.1243 H 1 noname 0.1062 45 H16 -6.6436 -0.1804 4.9597 H 1 noname 0.0296 46 H17 -6.1860 0.5913 3.4224 H 1 noname 0.0296 47 H18 -6.8928 -1.0423 3.4224 H 1 noname 0.0296 48 H19 -7.4812 -4.4527 0.9727 H 1 noname 0.0853 49 H20 -5.8100 -0.9909 -1.1446 H 1 noname 0.0637 50 H21 -7.2017 -1.5263 -3.1718 H 1 noname 0.0656 51 H22 -9.8605 -3.7590 -3.0985 H 1 noname 0.1257 52 H23 -8.4520 -3.7590 -4.1359 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 2 21 17 20 2 22 18 21 3 23 19 22 1 24 19 20 1 25 21 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 1 30 1 34 4 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 13 43 1 47 17 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 24 48 1 52 25 49 1 53 27 50 1 54 29 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1