@MOLECULE 127475 57 62 1 SMALL USER_CHARGES @ATOM 1 O1 6.0180 -1.7632 -0.1128 O.2 1 noname -0.2509 2 C1 4.9641 -1.1938 0.2442 C.2 1 noname 0.1315 3 N1 4.4348 -0.0980 -0.3710 N.3 1 noname -0.0966 4 N2 4.2043 -1.5837 1.2867 N.3 1 noname -0.1028 5 C2 3.2971 0.2044 0.3043 C.2 1 noname 0.0661 6 C3 4.9952 0.6510 -1.4825 C.3 1 noname 0.0261 7 C4 3.1851 -0.7217 1.3481 C.2 1 noname 0.0538 8 C5 4.4379 -2.6809 2.1410 C.3 1 noname 0.0008 9 C6 2.2975 1.1877 0.1329 C.2 1 noname 0.0543 10 C7 5.8752 1.8248 -0.9117 C.3 1 noname -0.0232 11 C8 5.6187 -0.2169 -2.6456 C.3 1 noname -0.0232 12 C9 2.1222 -0.6903 2.2781 C.2 1 noname 0.0380 13 N3 2.2190 2.0500 -0.9204 N.2 1 noname -0.2157 14 C10 1.2649 1.2438 1.1256 C.2 1 noname 0.0288 15 C11 7.0453 2.2258 -1.8500 C.3 1 noname 0.0073 16 C12 7.1717 -0.2808 -2.5262 C.3 1 noname 0.0073 17 N4 1.2128 0.3139 2.1250 N.2 1 noname -0.2297 18 C13 1.2283 3.0085 -1.0516 C.2 1 noname 0.0258 19 C14 0.2584 2.2305 1.0803 C.2 1 noname 0.0050 20 N5 7.8472 1.0479 -2.3112 N.3 1 noname -0.0711 21 C15 1.3055 3.9178 -2.1907 C.2 1 noname 0.0116 22 C16 0.2364 3.1217 -0.0184 C.2 1 noname -0.0009 23 C17 9.1627 1.1761 -2.5321 C.2 1 noname 0.0404 24 C18 2.5700 4.4442 -2.6782 C.2 1 noname 0.0286 25 C19 0.1042 4.3266 -2.8730 C.2 1 noname 0.0065 26 O2 9.8305 0.1921 -2.9171 O.2 1 noname -0.2964 27 C20 9.8158 2.4650 -2.3231 C.3 1 noname 0.0097 28 C21 2.5674 5.2828 -3.8593 C.2 1 noname 0.0528 29 C22 3.8426 4.2875 -2.0420 C.2 1 noname -0.0126 30 C23 0.1677 5.1717 -3.9974 C.2 1 noname 0.0194 31 N6 1.3813 5.5961 -4.4578 N.2 1 noname -0.2060 32 N7 3.7332 5.8284 -4.3453 N.2 1 noname -0.2117 33 C24 5.0208 4.8858 -2.5559 C.2 1 noname -0.0173 34 C25 4.9434 5.6489 -3.7432 C.2 1 noname 0.0114 35 H1 4.1121 1.0658 -1.9686 H 1 noname 0.0477 36 H2 4.3685 -2.3546 3.1787 H 1 noname 0.0404 37 H3 3.6925 -3.4534 1.9523 H 1 noname 0.0404 38 H4 5.4334 -3.0827 1.9523 H 1 noname 0.0404 39 H5 5.2241 2.6975 -0.8626 H 1 noname 0.0296 40 H6 6.3425 1.4417 -0.0045 H 1 noname 0.0296 41 H7 5.2604 -1.2362 -2.5018 H 1 noname 0.0296 42 H8 5.4066 0.3091 -3.5765 H 1 noname 0.0296 43 H9 2.0078 -1.4146 3.0846 H 1 noname 0.0857 44 H10 6.5962 2.6414 -2.7520 H 1 noname 0.0436 45 H11 7.7320 2.8286 -1.2556 H 1 noname 0.0436 46 H12 7.3853 -0.8534 -1.6237 H 1 noname 0.0436 47 H13 7.5382 -0.6288 -3.4920 H 1 noname 0.0436 48 H14 -0.4842 2.3026 1.8749 H 1 noname 0.0646 49 H15 -0.5372 3.8880 -0.0685 H 1 noname 0.0646 50 H16 -0.8742 3.9892 -2.5310 H 1 noname 0.0646 51 H17 9.9119 2.6545 -1.2540 H 1 noname 0.0324 52 H18 10.8055 2.4491 -2.7797 H 1 noname 0.0324 53 H19 9.2178 3.2537 -2.7797 H 1 noname 0.0324 54 H20 3.9173 3.6907 -1.1330 H 1 noname 0.0631 55 H21 -0.7322 5.5009 -4.5170 H 1 noname 0.0840 56 H22 5.9750 4.7605 -2.0441 H 1 noname 0.0639 57 H23 5.8239 6.1026 -4.1982 H 1 noname 0.0840 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 23 26 2 30 23 27 1 31 24 28 1 32 24 29 2 33 25 30 1 34 28 31 1 35 28 32 2 36 29 33 1 37 30 31 2 38 32 34 1 39 33 34 2 40 6 35 1 41 8 36 1 42 8 37 1 43 8 38 1 44 10 39 1 45 10 40 1 46 11 41 1 47 11 42 1 48 12 43 1 49 15 44 1 50 15 45 1 51 16 46 1 52 16 47 1 53 19 48 1 54 22 49 1 55 25 50 1 56 27 51 1 57 27 52 1 58 27 53 1 59 29 54 1 60 30 55 1 61 33 56 1 62 34 57 1 @SUBSTRUCTURE 1 noname 1