@MOLECULE 120864 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.4645 2.7482 1.1489 O.2 1 noname -0.2875 2 C1 1.1092 1.8746 0.3285 C.2 1 noname 0.0530 3 N1 1.9984 0.9578 -0.1782 N.3 1 noname 0.0428 4 C2 -0.2164 1.7824 -0.1195 C.2 1 noname 0.0313 5 C3 1.5963 -0.0549 -1.0382 C.2 1 noname -0.0173 6 C4 3.3840 1.1398 0.1806 C.3 1 noname 0.0258 7 C5 -0.6167 0.6390 -0.9070 C.2 1 noname 0.0401 8 C6 -1.0635 2.8889 -0.0318 C.2 1 noname 0.0081 9 N2 0.2972 -0.2499 -1.3496 N.2 1 noname -0.2267 10 C7 4.1146 2.1083 -0.8027 C.3 1 noname -0.0237 11 C8 4.1809 -0.2037 0.3912 C.3 1 noname -0.0237 12 C9 -1.9185 0.4374 -1.4131 C.2 1 noname -0.0025 13 C10 -2.2670 2.8625 -0.8115 C.2 1 noname -0.0240 14 C11 5.5562 2.3837 -0.3106 C.3 1 noname 0.0000 15 C12 5.6386 0.0366 0.8377 C.3 1 noname 0.0000 16 C13 -2.7181 1.5976 -1.3539 C.2 1 noname -0.0184 17 C14 -2.8803 4.1318 -1.2075 C.2 1 noname -0.0205 18 N3 6.3128 1.1474 0.0806 N.3 1 noname -0.3007 19 C15 -4.0032 4.1454 -2.1028 C.2 1 noname 0.0108 20 C16 -2.3525 5.4149 -0.7894 C.2 1 noname -0.0265 21 C17 7.5456 1.5276 0.7683 C.3 1 noname 0.0040 22 C18 -4.5604 5.3783 -2.4706 C.2 1 noname 0.0438 23 C19 -2.8794 6.6763 -1.1415 C.2 1 noname 0.0021 24 C20 8.4083 2.3795 -0.1651 C.3 1 noname -0.0498 25 C21 7.2022 2.3337 2.0225 C.3 1 noname -0.0498 26 N4 -5.6175 5.6385 -3.2479 N.2 1 noname -0.2007 27 C22 -4.0085 6.5745 -1.9857 C.2 1 noname 0.0272 28 C23 -5.7300 6.9803 -3.2485 C.2 1 noname 0.1318 29 O2 -4.7603 7.5621 -2.4875 O.3 1 noname -0.3546 30 N5 -6.6758 7.6580 -3.9131 N.3 1 noname -0.0643 31 H1 2.3303 -0.7242 -1.4872 H 1 noname 0.0979 32 H2 3.2622 1.6182 1.1524 H 1 noname 0.0477 33 H3 -0.7993 3.7286 0.6110 H 1 noname 0.0637 34 H4 4.2078 1.5811 -1.7522 H 1 noname 0.0296 35 H5 3.5857 3.0603 -0.7575 H 1 noname 0.0296 36 H6 3.6997 -0.7225 1.2203 H 1 noname 0.0296 37 H7 4.2463 -0.6814 -0.5863 H 1 noname 0.0296 38 H8 -2.2698 -0.5156 -1.8088 H 1 noname 0.0645 39 H9 6.0990 2.7940 -1.1622 H 1 noname 0.0431 40 H10 5.4625 2.9643 0.6070 H 1 noname 0.0431 41 H11 5.5930 0.3754 1.8727 H 1 noname 0.0431 42 H12 6.1927 -0.8671 0.5839 H 1 noname 0.0431 43 H13 -3.7319 1.5128 -1.7454 H 1 noname 0.0629 44 H14 -4.4302 3.2250 -2.5011 H 1 noname 0.0652 45 H15 -1.4723 5.4331 -0.1467 H 1 noname 0.0630 46 H16 8.0612 0.6046 1.0332 H 1 noname 0.0461 47 H17 -2.4612 7.6230 -0.7996 H 1 noname 0.0651 48 H18 9.0592 3.0223 0.4276 H 1 noname 0.0246 49 H19 9.0154 1.7283 -0.7938 H 1 noname 0.0246 50 H20 7.7647 2.9948 -0.7938 H 1 noname 0.0246 51 H21 6.9776 1.6516 2.8426 H 1 noname 0.0246 52 H22 8.0505 2.9618 2.2944 H 1 noname 0.0246 53 H23 6.3337 2.9618 1.8243 H 1 noname 0.0246 54 H24 -6.5228 8.6244 -4.1636 H 1 noname 0.1278 55 H25 -7.5417 7.2025 -4.1636 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 7 12 1 12 7 9 1 13 8 13 2 14 10 14 1 15 11 15 1 16 12 16 2 17 13 17 1 18 13 16 1 19 14 18 1 20 15 18 1 21 17 19 2 22 17 20 1 23 18 21 1 24 19 22 1 25 20 23 2 26 21 24 1 27 21 25 1 28 22 26 1 29 22 27 2 30 23 27 1 31 26 28 2 32 27 29 1 33 28 30 1 34 28 29 1 35 5 31 1 36 6 32 1 37 8 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 14 39 1 44 14 40 1 45 15 41 1 46 15 42 1 47 16 43 1 48 19 44 1 49 20 45 1 50 21 46 1 51 23 47 1 52 24 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 25 53 1 58 30 54 1 59 30 55 1 @SUBSTRUCTURE 1 noname 1