@MOLECULE 115985 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 2.2014 -0.7751 6.3202 O.2 1 noname -0.2947 2 C1 2.0215 0.0737 5.4204 C.2 1 noname 0.0157 3 N1 2.7414 1.3661 5.4624 N.3 1 noname -0.0668 4 C2 1.0978 -0.2056 4.3197 C.2 1 noname -0.0086 5 C3 3.4307 1.1624 6.7697 C.3 1 noname 0.0189 6 C4 1.8617 2.5675 5.2584 C.3 1 noname 0.0074 7 C5 1.5772 -0.6981 3.0667 C.2 1 noname -0.0069 8 C6 -0.2686 0.0607 4.6207 C.2 1 noname -0.0110 9 C7 3.4805 2.2597 7.8636 C.3 1 noname 0.0112 10 C8 2.5742 3.9375 5.2678 C.3 1 noname -0.0270 11 C9 0.6093 -0.9398 2.0540 C.2 1 noname -0.0240 12 C10 2.9982 -0.9422 2.8369 C.3 1 noname 0.0087 13 C11 -1.2126 -0.1839 3.5972 C.2 1 noname -0.0274 14 N2 4.0159 3.5297 7.3396 N.3 1 noname -0.3049 15 C12 2.9760 4.3687 6.6986 C.3 1 noname -0.0008 16 C13 -0.7851 -0.7036 2.3134 C.2 1 noname -0.0146 17 C14 4.6450 4.2787 8.4262 C.3 1 noname -0.0133 18 C15 -1.7920 -0.9989 1.3285 C.2 1 noname 0.0474 19 N3 -2.9171 -0.2095 1.4138 N.2 1 noname -0.2232 20 C16 -1.7367 -2.0365 0.3278 C.2 1 noname 0.0397 21 C17 -4.0156 -0.3508 0.6245 C.2 1 noname 0.0453 22 C18 -0.7644 -2.9093 0.0834 C.1 1 noname -0.0102 23 C19 -2.8831 -2.1570 -0.4792 C.2 1 noname 0.0368 24 N4 -3.9607 -1.3391 -0.3124 N.2 1 noname -0.2318 25 C20 0.0982 -3.7161 -0.1675 C.1 1 noname -0.0269 26 C21 -2.9192 -3.1815 -1.5188 C.3 1 noname 0.0467 27 C22 1.0577 -4.5990 -0.4335 C.2 1 noname -0.0258 28 C23 -4.0841 -4.1371 -1.2530 C.3 1 noname -0.0597 29 C24 2.3217 -4.5024 0.2283 C.2 1 noname 0.0129 30 C25 0.8546 -5.6598 -1.3779 C.2 1 noname -0.0243 31 N5 3.2823 -5.4454 -0.0836 N.2 1 noname -0.2633 32 C26 1.8611 -6.6223 -1.6842 C.2 1 noname -0.0315 33 C27 3.0947 -6.4690 -0.9910 C.2 1 noname 0.0173 34 N6 4.0918 -7.3336 -1.2231 N.3 1 noname -0.1209 35 H1 2.8669 0.3453 7.2198 H 1 noname 0.0449 36 H2 4.4701 1.0117 6.4783 H 1 noname 0.0449 37 H3 1.4560 2.4487 4.2536 H 1 noname 0.0436 38 H4 1.1928 2.5727 6.1190 H 1 noname 0.0436 39 H5 -0.5796 0.4367 5.5954 H 1 noname 0.0631 40 H6 2.4513 2.4763 8.1499 H 1 noname 0.0443 41 H7 4.1981 1.9322 8.6160 H 1 noname 0.0443 42 H8 3.5048 3.8005 4.7170 H 1 noname 0.0293 43 H9 1.8394 4.6654 4.9239 H 1 noname 0.0293 44 H10 0.9357 -1.3056 1.0805 H 1 noname 0.0632 45 H11 3.5113 -1.0303 3.7945 H 1 noname 0.0280 46 H12 3.1214 -1.8663 2.2722 H 1 noname 0.0280 47 H13 3.4227 -0.1121 2.2722 H 1 noname 0.0280 48 H14 -2.2632 0.0268 3.7965 H 1 noname 0.0629 49 H15 3.4334 5.3538 6.6061 H 1 noname 0.0430 50 H16 2.0907 4.2352 7.3203 H 1 noname 0.0430 51 H17 5.0651 3.5823 9.1519 H 1 noname 0.0394 52 H18 5.4396 4.9061 8.0225 H 1 noname 0.0394 53 H19 3.8992 4.9061 8.9143 H 1 noname 0.0394 54 H20 -4.8895 0.2909 0.7364 H 1 noname 0.1061 55 H21 -3.1303 -2.6561 -2.4502 H 1 noname 0.0329 56 H22 -1.9956 -3.7503 -1.4112 H 1 noname 0.0329 57 H23 -4.2227 -4.2507 -0.1778 H 1 noname 0.0234 58 H24 -4.9942 -3.7325 -1.6958 H 1 noname 0.0234 59 H25 -3.8653 -5.1087 -1.6958 H 1 noname 0.0234 60 H26 2.5487 -3.7243 0.9571 H 1 noname 0.0853 61 H27 -0.1070 -5.7379 -1.8851 H 1 noname 0.0637 62 H28 1.6977 -7.4251 -2.4033 H 1 noname 0.0656 63 H29 3.8946 -8.3203 -1.3106 H 1 noname 0.1257 64 H30 5.0406 -6.9985 -1.3106 H 1 noname 0.1257 @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 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 15 1 15 11 16 2 16 13 16 1 17 14 17 1 18 14 15 1 19 16 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 22 25 3 27 23 26 1 28 23 24 1 29 25 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 11 44 1 48 12 45 1 49 12 46 1 50 12 47 1 51 13 48 1 52 15 49 1 53 15 50 1 54 17 51 1 55 17 52 1 56 17 53 1 57 21 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 30 61 1 65 32 62 1 66 34 63 1 67 34 64 1 @SUBSTRUCTURE 1 noname 1