@MOLECULE 50314321 65 71 1 SMALL USER_CHARGES @ATOM 1 O1 1.0205 0.7145 4.2951 O.2 1 noname -0.2814 2 C1 2.2025 0.7714 3.8924 C.2 1 noname 0.1034 3 C2 3.4198 0.2736 4.4487 C.2 1 noname 0.0282 4 C3 2.7841 1.3592 2.7170 C.2 1 noname 0.0581 5 C4 4.4728 0.4831 3.5364 C.2 1 noname 0.0458 6 C5 3.6189 -0.3105 5.7097 C.2 1 noname 0.0207 7 O2 4.0562 1.0734 2.4084 O.3 1 noname -0.1846 8 C6 2.0126 2.1938 2.0258 C.2 1 noname 0.0299 9 C7 5.8232 0.1484 3.7757 C.2 1 noname -0.0014 10 C8 4.9652 -0.6483 5.9980 C.2 1 noname -0.0134 11 C9 2.3850 2.9339 0.9520 C.2 1 noname -0.0166 12 C10 6.0456 -0.4147 5.0492 C.2 1 noname -0.0026 13 N1 5.0914 -1.2180 7.2175 N.3 1 noname -0.1269 14 C11 2.2852 2.6347 -0.4041 C.2 1 noname -0.0326 15 C12 2.8413 4.2459 1.0832 C.2 1 noname -0.0980 16 C13 6.1161 -2.1413 7.3950 C.2 1 noname 0.1208 17 C14 1.9170 1.4966 -1.1905 C.2 1 noname -0.0057 18 C15 2.6454 3.8419 -1.0294 C.2 1 noname 0.0772 19 N2 2.9961 4.7794 -0.1406 N.3 1 noname -0.0242 20 O3 6.8013 -2.4513 6.3965 O.2 1 noname -0.2543 21 N3 6.4311 -2.7461 8.6156 N.3 1 noname -0.1180 22 N4 1.6034 0.2285 -0.7024 N.3 1 noname -0.1205 23 C16 1.8633 1.6846 -2.6128 C.2 1 noname -0.0617 24 N5 2.5909 3.9564 -2.3891 N.2 1 noname -0.2860 25 C17 3.4445 6.0837 -0.4337 C.3 1 noname -0.0597 26 C18 7.4690 -3.6280 8.6478 C.2 1 noname 0.0128 27 C19 0.4371 -0.1084 0.0806 C.3 1 noname 0.0383 28 C20 2.2061 -0.9968 -1.1848 C.3 1 noname 0.0383 29 C21 2.2020 2.9272 -3.1993 C.2 1 noname -0.0079 30 C22 7.6996 -4.2185 9.9223 C.2 1 noname 0.0221 31 C23 8.3348 -4.0190 7.5590 C.2 1 noname -0.0159 32 C24 0.8608 -0.9114 1.3728 C.3 1 noname 0.0627 33 C25 -0.2434 -1.0477 -0.9413 C.3 1 noname -0.0333 34 C26 2.8223 -1.7638 0.0423 C.3 1 noname 0.0627 35 C27 0.9310 -1.6777 -1.7477 C.3 1 noname -0.0333 36 N6 8.7278 -5.1111 10.0043 N.2 1 noname -0.2473 37 C28 9.3987 -4.9463 7.6543 C.2 1 noname -0.0194 38 O4 1.8003 -2.0022 1.0689 O.3 1 noname -0.3780 39 C29 9.5460 -5.4774 8.9630 C.2 1 noname -0.0041 40 H1 2.7984 -0.4867 6.4053 H 1 noname 0.0648 41 H2 0.9820 2.2790 2.3705 H 1 noname 0.0658 42 H3 6.6179 0.3093 3.0472 H 1 noname 0.0651 43 H4 7.0727 -0.6744 5.3052 H 1 noname 0.0640 44 H5 4.4526 -0.9666 7.9583 H 1 noname 0.1385 45 H6 3.0478 4.7790 2.0112 H 1 noname 0.0798 46 H7 5.9162 -2.5487 9.4618 H 1 noname 0.1385 47 H8 1.5580 0.8646 -3.2628 H 1 noname 0.0655 48 H9 3.6294 6.6218 0.4960 H 1 noname 0.0436 49 H10 4.3669 6.0294 -1.0118 H 1 noname 0.0436 50 H11 2.6836 6.6080 -1.0118 H 1 noname 0.0436 51 H12 -0.1292 0.7666 0.3997 H 1 noname 0.0495 52 H13 3.0060 -0.8556 -1.9117 H 1 noname 0.0495 53 H14 2.1634 3.0916 -4.2762 H 1 noname 0.0840 54 H15 7.1066 -3.9939 10.8089 H 1 noname 0.0856 55 H16 8.1705 -3.5744 6.5774 H 1 noname 0.0640 56 H17 1.4216 -0.2297 2.0122 H 1 noname 0.0583 57 H18 -0.0304 -1.4088 1.7556 H 1 noname 0.0583 58 H19 -0.7315 -1.8459 -0.3821 H 1 noname 0.0284 59 H20 -0.8236 -0.4274 -1.6246 H 1 noname 0.0284 60 H21 3.1214 -2.7540 -0.3013 H 1 noname 0.0583 61 H22 3.5537 -1.1059 0.5118 H 1 noname 0.0583 62 H23 0.8236 -1.3717 -2.7883 H 1 noname 0.0284 63 H24 0.9807 -2.7364 -1.4932 H 1 noname 0.0284 64 H25 10.0345 -5.2210 6.8126 H 1 noname 0.0639 65 H26 10.3284 -6.2047 9.1798 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 27 33 1 37 28 34 1 38 28 35 1 39 30 36 1 40 31 37 2 41 32 38 1 42 33 35 1 43 34 38 1 44 36 39 2 45 37 39 1 46 6 40 1 47 8 41 1 48 9 42 1 49 12 43 1 50 13 44 1 51 15 45 1 52 21 46 1 53 23 47 1 54 25 48 1 55 25 49 1 56 25 50 1 57 27 51 1 58 28 52 1 59 29 53 1 60 30 54 1 61 31 55 1 62 32 56 1 63 32 57 1 64 33 58 1 65 33 59 1 66 34 60 1 67 34 61 1 68 35 62 1 69 35 63 1 70 37 64 1 71 39 65 1 @SUBSTRUCTURE 1 noname 1