@MOLECULE 125318 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 4.9342 1.5081 1.9844 O.3 1 noname -0.2487 2 C1 3.6734 1.0591 1.8076 C.2 1 noname 0.0326 3 C2 5.8521 0.5603 1.4595 C.3 1 noname 0.0440 4 N1 3.0886 0.2864 2.7889 N.2 1 noname -0.2277 5 C3 2.9774 1.3929 0.6146 C.2 1 noname 0.0027 6 C4 1.8150 -0.2379 2.6946 C.2 1 noname 0.0076 7 C5 1.6685 0.8603 0.5092 C.2 1 noname -0.0266 8 C6 1.0624 0.0254 1.5121 C.2 1 noname -0.0101 9 N2 -0.1936 -0.5208 1.3877 N.3 1 noname 0.0114 10 C7 -0.9952 -0.3786 0.2918 C.2 1 noname 0.0550 11 N3 -0.4822 -0.8527 -0.8948 N.2 1 noname -0.2482 12 C8 -2.1779 0.4185 0.3399 C.2 1 noname 0.0049 13 C9 -1.0104 -0.5210 -2.1000 C.2 1 noname 0.0129 14 C10 -2.7380 0.9289 1.5618 C.2 1 noname 0.0642 15 C11 -2.7309 0.7579 -0.9233 C.2 1 noname -0.0060 16 C12 -2.1411 0.3224 -2.1317 C.2 1 noname -0.0325 17 N4 -2.5860 0.2313 2.7343 N.2 1 noname -0.2501 18 C13 -3.4627 2.1522 1.6485 C.2 1 noname 0.0373 19 C14 -2.7141 0.7264 -3.4111 C.3 1 noname 0.0224 20 C15 -3.0960 0.6122 3.9496 C.2 1 noname 0.0550 21 N5 -3.7777 3.0985 0.7614 N.2 1 noname -0.2203 22 C16 -3.9975 2.5169 2.8836 C.2 1 noname 0.1148 23 N6 -2.0819 1.9389 -3.8438 N.3 1 noname -0.3085 24 N7 -3.8177 1.7710 4.0022 N.2 1 noname -0.2292 25 C17 -2.8749 -0.1939 5.1467 C.3 1 noname 0.0663 26 C18 -4.5197 4.0140 1.4167 C.2 1 noname -0.0476 27 N8 -4.6631 3.6679 2.7116 N.3 1 noname 0.0020 28 C19 -2.6370 2.3719 -5.1345 C.3 1 noname 0.0210 29 C20 -1.9900 3.6190 -5.5820 C.2 1 noname -0.0285 30 C21 -2.4160 4.1914 -6.8403 C.2 1 noname -0.0182 31 C22 -0.9627 4.2319 -4.7690 C.2 1 noname -0.0182 32 C23 -1.7757 5.3980 -7.2526 C.2 1 noname -0.0006 33 C24 -0.3603 5.4249 -5.2212 C.2 1 noname -0.0006 34 N9 -0.7948 5.9372 -6.4249 N.2 1 noname -0.2538 35 H1 6.3512 0.0449 2.2801 H 1 noname 0.0535 36 H2 5.3155 -0.1649 0.8478 H 1 noname 0.0535 37 H3 6.5941 1.0734 0.8478 H 1 noname 0.0535 38 H4 3.4170 2.0144 -0.1655 H 1 noname 0.0667 39 H5 1.4208 -0.8337 3.5179 H 1 noname 0.0857 40 H6 1.0997 1.1049 -0.3879 H 1 noname 0.0641 41 H7 -0.5537 -1.0663 2.1576 H 1 noname 0.1358 42 H8 -0.5461 -0.9152 -3.0040 H 1 noname 0.0843 43 H9 -3.6323 1.3693 -0.9667 H 1 noname 0.0634 44 H10 -2.4483 -0.0400 -4.1391 H 1 noname 0.0479 45 H11 -3.7618 0.9684 -3.2323 H 1 noname 0.0479 46 H12 -1.3593 2.4134 -3.3215 H 1 noname 0.1228 47 H13 -2.9230 -1.2513 4.8866 H 1 noname 0.0312 48 H14 -1.8932 0.0340 5.5619 H 1 noname 0.0312 49 H15 -3.6436 0.0340 5.8852 H 1 noname 0.0312 50 H16 -4.9446 4.9092 0.9627 H 1 noname 0.1013 51 H17 -5.1734 4.1756 3.4201 H 1 noname 0.1552 52 H18 -2.3691 1.6040 -5.8602 H 1 noname 0.0478 53 H19 -3.6853 2.6113 -4.9562 H 1 noname 0.0478 54 H20 -3.1899 3.7311 -7.4544 H 1 noname 0.0642 55 H21 -0.6444 3.7975 -3.8214 H 1 noname 0.0642 56 H22 -2.0321 5.9002 -8.1855 H 1 noname 0.0839 57 H23 0.4190 5.9364 -4.6563 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 2 28 22 27 1 29 22 24 1 30 23 28 1 31 26 27 1 32 28 29 1 33 29 30 2 34 29 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 3 35 1 40 3 36 1 41 3 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 9 41 1 46 13 42 1 47 15 43 1 48 19 44 1 49 19 45 1 50 23 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 30 54 1 59 31 55 1 60 32 56 1 61 33 57 1 @SUBSTRUCTURE 1 noname 1