@MOLECULE 127416 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 6.6587 -0.1111 1.6856 O.2 1 noname -0.2509 2 C1 5.4491 0.2026 1.7184 C.2 1 noname 0.1315 3 N1 4.8483 1.0338 0.8259 N.3 1 noname -0.0966 4 N2 4.5743 -0.2397 2.6429 N.3 1 noname -0.1028 5 C2 3.5555 1.1114 1.2015 C.2 1 noname 0.0662 6 C3 5.4377 1.7028 -0.3169 C.3 1 noname 0.0260 7 C4 3.4065 0.3369 2.3540 C.2 1 noname 0.0538 8 C5 4.8396 -1.1321 3.7019 C.3 1 noname 0.0008 9 C6 2.4443 1.7804 0.6553 C.2 1 noname 0.0551 10 C7 5.7568 3.2188 -0.0392 C.3 1 noname -0.0237 11 C8 6.4891 0.8673 -1.1291 C.3 1 noname -0.0237 12 C9 2.1813 0.2542 3.0427 C.2 1 noname 0.0381 13 N3 2.4506 2.4554 -0.5183 N.2 1 noname -0.2133 14 C10 1.2159 1.6987 1.3793 C.2 1 noname 0.0304 15 C11 7.0925 3.7180 -0.6599 C.3 1 noname -0.0002 16 C12 7.9246 1.2528 -0.6858 C.3 1 noname -0.0002 17 N4 1.1447 0.9599 2.5238 N.2 1 noname -0.2293 18 C13 1.3171 3.0593 -1.0247 C.2 1 noname 0.0274 19 C14 0.0440 2.3283 0.9406 C.2 1 noname 0.0059 20 N5 8.2148 2.7236 -0.6582 N.3 1 noname -0.3008 21 C15 1.3848 3.7021 -2.2957 C.2 1 noname 0.0192 22 C16 0.0920 3.0235 -0.2758 C.2 1 noname 0.0014 23 C17 9.1602 3.0539 -1.7234 C.3 1 noname 0.0215 24 C18 2.5831 4.3145 -2.7563 C.2 1 noname 0.0454 25 C19 0.2780 3.7870 -3.2020 C.2 1 noname 0.0454 26 C20 9.7221 4.4576 -1.4894 C.3 1 noname 0.0559 27 N6 2.6375 4.9433 -3.9734 N.2 1 noname -0.1854 28 N7 0.3655 4.4318 -4.4058 N.2 1 noname -0.1854 29 O2 10.6403 4.7784 -2.5240 O.3 1 noname -0.3949 30 C21 1.5410 5.0122 -4.7966 C.2 1 noname 0.1257 31 O3 1.6223 5.6487 -5.9844 O.3 1 noname -0.2089 32 C22 1.2812 7.0164 -5.8128 C.3 1 noname 0.0456 33 H1 4.5777 1.6900 -0.9864 H 1 noname 0.0477 34 H2 4.7499 -2.1577 3.3439 H 1 noname 0.0404 35 H3 5.8503 -0.9642 4.0739 H 1 noname 0.0404 36 H4 4.1237 -0.9642 4.5065 H 1 noname 0.0404 37 H5 4.9729 3.7866 -0.5404 H 1 noname 0.0296 38 H6 5.8872 3.3048 1.0396 H 1 noname 0.0296 39 H7 6.3487 -0.1768 -0.8492 H 1 noname 0.0296 40 H8 6.3959 1.1690 -2.1724 H 1 noname 0.0296 41 H9 2.0401 -0.3366 3.9477 H 1 noname 0.0857 42 H10 6.8874 3.9035 -1.7143 H 1 noname 0.0431 43 H11 7.4400 4.5301 -0.0213 H 1 noname 0.0431 44 H12 8.0191 0.9302 0.3511 H 1 noname 0.0431 45 H13 8.5953 0.8503 -1.4450 H 1 noname 0.0431 46 H14 -0.8741 2.2790 1.5260 H 1 noname 0.0646 47 H15 -0.8066 3.5268 -0.6326 H 1 noname 0.0646 48 H16 9.9850 2.3485 -1.6222 H 1 noname 0.0454 49 H17 8.5773 3.0824 -2.6440 H 1 noname 0.0454 50 H18 3.4922 4.3014 -2.1550 H 1 noname 0.0848 51 H19 -0.6847 3.3358 -2.9621 H 1 noname 0.0848 52 H20 8.9044 5.1706 -1.5950 H 1 noname 0.0576 53 H21 10.3121 4.4367 -0.5732 H 1 noname 0.0576 54 H22 10.9830 3.9690 -2.9101 H 1 noname 0.2100 55 H23 1.2240 7.2458 -4.7487 H 1 noname 0.0536 56 H24 2.0424 7.6420 -6.2789 H 1 noname 0.0536 57 H25 0.3154 7.2112 -6.2789 H 1 noname 0.0536 @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 2 28 21 25 1 29 23 26 1 30 24 27 1 31 25 28 2 32 26 29 1 33 27 30 2 34 28 30 1 35 30 31 1 36 31 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 29 54 1 59 32 55 1 60 32 56 1 61 32 57 1 @SUBSTRUCTURE 1 noname 1