@MOLECULE 50396299 46 50 1 SMALL USER_CHARGES @ATOM 1 N1 1.2453 0.4812 -1.8548 N.2 1 noname -0.2175 2 C1 0.8292 0.0721 -3.0952 C.2 1 noname 0.0978 3 C2 0.5149 0.1620 -0.7383 C.2 1 noname 0.0895 4 N2 -0.3298 -0.6430 -3.1977 N.2 1 noname -0.2315 5 N3 1.5467 0.3684 -4.1874 N.3 1 noname -0.0770 6 N4 -0.6673 -0.5210 -0.8830 N.2 1 noname -0.2387 7 C3 0.9593 0.5364 0.5650 C.2 1 noname -0.0950 8 C4 -1.1025 -0.9422 -2.1112 C.2 1 noname 0.0700 9 N5 0.3172 0.3730 1.7375 N.3 1 noname -0.0996 10 C5 2.1322 1.2140 0.9396 C.2 1 noname 0.0720 11 C6 -2.3504 -1.6862 -2.2550 C.3 1 noname 0.0698 12 C7 1.0600 0.9433 2.7407 C.2 1 noname 0.0216 13 C8 -0.8984 -0.1936 2.0046 C.2 1 noname -0.0570 14 N6 2.1875 1.4485 2.2589 N.2 1 noname -0.1915 15 N7 3.0740 1.8022 0.1667 N.3 1 noname 0.0261 16 C9 0.7236 0.9775 4.1141 C.2 1 noname 0.0173 17 C10 -1.3610 -0.1622 3.3507 C.2 1 noname -0.0106 18 C11 2.9383 3.1040 -0.2152 C.2 1 noname -0.0431 19 C12 -0.5249 0.3737 4.3800 C.2 1 noname 0.0179 20 C13 -2.7213 -0.4519 3.6699 C.2 1 noname -0.0495 21 N8 3.8623 3.7578 -0.9300 N.3 1 noname -0.0211 22 C14 1.8907 4.0083 -0.0064 C.2 1 noname -0.0076 23 N9 -3.2010 -0.6340 4.9092 N.3 1 noname -0.0328 24 C15 -3.8344 -0.3921 2.8226 C.2 1 noname 0.0217 25 N10 3.4872 4.9631 -1.1485 N.2 1 noname -0.3307 26 C16 2.2756 5.1842 -0.6089 C.2 1 noname 0.0107 27 C17 -4.5339 -0.6479 4.8513 C.2 1 noname -0.0474 28 C18 -2.4263 -0.7853 6.0776 C.3 1 noname -0.0594 29 N11 -4.9226 -0.5002 3.5811 N.2 1 noname -0.2389 30 H1 1.0860 0.4801 -5.0793 H 1 noname 0.1273 31 H2 2.5481 0.4801 -4.1188 H 1 noname 0.1273 32 H3 -2.7479 -1.9231 -1.2681 H 1 noname 0.0312 33 H4 -3.0733 -1.0809 -2.8021 H 1 noname 0.0312 34 H5 -2.1618 -2.6099 -2.8021 H 1 noname 0.0312 35 H6 -1.4663 -0.6446 1.1909 H 1 noname 0.0803 36 H7 3.8799 1.2684 -0.1259 H 1 noname 0.1371 37 H8 1.3568 1.4204 4.8829 H 1 noname 0.0659 38 H9 -0.8553 0.3194 5.4173 H 1 noname 0.0631 39 H10 4.7393 3.3855 -1.2651 H 1 noname 0.1765 40 H11 0.9549 3.8310 0.5236 H 1 noname 0.0670 41 H12 -3.8512 -0.2787 1.7387 H 1 noname 0.0860 42 H13 1.7208 6.1215 -0.6512 H 1 noname 0.0857 43 H14 -5.2001 -0.7618 5.7065 H 1 noname 0.1015 44 H15 -2.2876 -1.8460 6.2868 H 1 noname 0.0436 45 H16 -1.4545 -0.3134 5.9329 H 1 noname 0.0436 46 H17 -2.9380 -0.3134 6.9164 H 1 noname 0.0436 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 6 8 1 9 7 9 1 10 7 10 2 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 1 15 10 15 1 16 12 16 1 17 12 14 2 18 13 17 2 19 15 18 1 20 16 19 2 21 17 20 1 22 17 19 1 23 18 21 1 24 18 22 2 25 20 23 1 26 20 24 2 27 21 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 26 2 33 27 29 2 34 5 30 1 35 5 31 1 36 11 32 1 37 11 33 1 38 11 34 1 39 13 35 1 40 15 36 1 41 16 37 1 42 19 38 1 43 21 39 1 44 22 40 1 45 24 41 1 46 26 42 1 47 27 43 1 48 28 44 1 49 28 45 1 50 28 46 1 @SUBSTRUCTURE 1 noname 1