@MOLECULE 136735 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 7.8300 7.5652 -0.8262 O.2 1 noname -0.2963 2 C1 6.5834 7.4732 -0.8192 C.2 1 noname 0.0410 3 N1 6.0007 6.2667 -0.8011 N.3 1 noname -0.0694 4 C2 5.7622 8.6804 -0.8307 C.3 1 noname 0.0097 5 C3 4.5058 6.1669 -0.7928 C.3 1 noname 0.0186 6 C4 6.8481 5.0393 -0.7895 C.3 1 noname 0.0186 7 C5 3.9103 4.7356 -0.8829 C.3 1 noname 0.0120 8 C6 6.1961 3.8893 0.0162 C.3 1 noname 0.0120 9 N2 4.7501 3.6129 -0.3309 N.3 1 noname -0.2951 10 C7 4.6120 2.4039 -1.1829 C.3 1 noname 0.0361 11 C8 5.1386 1.0898 -0.5615 C.3 1 noname 0.0215 12 C9 3.2193 1.7291 -1.3063 C.3 1 noname 0.0215 13 N3 3.9446 0.5535 -1.0474 N.3 1 noname -0.0889 14 C10 3.8694 -0.6063 -1.6724 C.2 1 noname 0.0496 15 N4 4.4116 -0.5527 -2.9138 N.2 1 noname -0.2421 16 C11 3.3593 -1.8045 -1.1298 C.2 1 noname 0.0118 17 C12 4.4771 -1.6383 -3.6782 C.2 1 noname 0.0591 18 N5 3.4307 -2.8881 -1.9329 N.2 1 noname -0.2344 19 C13 3.9519 -2.8763 -3.1832 C.2 1 noname 0.0172 20 C14 5.0411 -1.5365 -4.9491 C.2 1 noname 0.0069 21 C15 3.9371 -4.0643 -3.9362 C.2 1 noname -0.0091 22 C16 5.0618 -2.7104 -5.7736 C.2 1 noname -0.0269 23 C17 4.4953 -3.9398 -5.2258 C.2 1 noname -0.0360 24 C18 5.6265 -2.6623 -7.1105 C.2 1 noname -0.0205 25 C19 5.6291 -3.8484 -7.9180 C.2 1 noname 0.0109 26 C20 6.1915 -1.4480 -7.6599 C.2 1 noname -0.0264 27 C21 6.1849 -3.7610 -9.2040 C.2 1 noname 0.0438 28 C22 6.7555 -1.3304 -8.9455 C.2 1 noname 0.0022 29 N6 6.3000 -4.7205 -10.1293 N.2 1 noname -0.2007 30 C23 6.7126 -2.5464 -9.6615 C.2 1 noname 0.0272 31 C24 6.9036 -4.1044 -11.1741 C.2 1 noname 0.1318 32 O2 7.1559 -2.7932 -10.9004 O.3 1 noname -0.3546 33 N7 7.2132 -4.7076 -12.3299 N.3 1 noname -0.0643 34 H1 5.5533 8.9875 0.1941 H 1 noname 0.0324 35 H2 6.2960 9.4780 -1.3474 H 1 noname 0.0324 36 H3 4.8243 8.4769 -1.3474 H 1 noname 0.0324 37 H4 4.2108 6.5545 0.1823 H 1 noname 0.0449 38 H5 4.1919 6.6809 -1.7014 H 1 noname 0.0449 39 H6 6.8989 4.7100 -1.8273 H 1 noname 0.0449 40 H7 7.7596 5.3191 -0.2613 H 1 noname 0.0449 41 H8 3.0191 4.7450 -0.2554 H 1 noname 0.0444 42 H9 3.8252 4.5161 -1.9472 H 1 noname 0.0444 43 H10 6.7344 2.9830 -0.2613 H 1 noname 0.0444 44 H11 6.1823 4.2184 1.0552 H 1 noname 0.0444 45 H12 5.0732 2.8981 -2.0380 H 1 noname 0.0494 46 H13 5.9943 0.6824 -1.0999 H 1 noname 0.0452 47 H14 5.1397 1.1098 0.5283 H 1 noname 0.0452 48 H15 2.5577 1.9707 -0.4744 H 1 noname 0.0452 49 H16 2.8362 1.7346 -2.3267 H 1 noname 0.0452 50 H17 2.9282 -1.8896 -0.1323 H 1 noname 0.0873 51 H18 5.4475 -0.5818 -5.2831 H 1 noname 0.0652 52 H19 3.5286 -4.9998 -3.5539 H 1 noname 0.0646 53 H20 4.4886 -4.8447 -5.8334 H 1 noname 0.0629 54 H21 5.2185 -4.7936 -7.5629 H 1 noname 0.0652 55 H22 6.1922 -0.5431 -7.0523 H 1 noname 0.0630 56 H23 7.1763 -0.4057 -9.3406 H 1 noname 0.0651 57 H24 6.4850 -4.9349 -12.9919 H 1 noname 0.1278 58 H25 8.1748 -4.9349 -12.5392 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 5 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 1 13 11 13 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 19 1 23 19 21 2 24 20 22 1 25 21 23 1 26 22 24 1 27 22 23 2 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 1 33 27 30 2 34 28 30 1 35 29 31 2 36 30 32 1 37 31 33 1 38 31 32 1 39 4 34 1 40 4 35 1 41 4 36 1 42 5 37 1 43 5 38 1 44 6 39 1 45 6 40 1 46 7 41 1 47 7 42 1 48 8 43 1 49 8 44 1 50 10 45 1 51 11 46 1 52 11 47 1 53 12 48 1 54 12 49 1 55 16 50 1 56 20 51 1 57 21 52 1 58 23 53 1 59 25 54 1 60 26 55 1 61 28 56 1 62 33 57 1 63 33 58 1 @SUBSTRUCTURE 1 noname 1