@MOLECULE 127446 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 1.5174 -2.5788 2.1277 O.2 1 noname -0.2505 2 C1 1.5635 -1.3302 2.1665 C.2 1 noname 0.1326 3 N1 1.7319 -0.5352 1.0740 N.3 1 noname -0.0963 4 N2 1.4526 -0.6019 3.2949 N.3 1 noname -0.1001 5 C2 1.7188 0.7391 1.5312 C.2 1 noname 0.0666 6 C3 1.8872 -0.9319 -0.3114 C.3 1 noname 0.0280 7 C4 1.5722 0.6755 2.9229 C.2 1 noname 0.0540 8 C5 1.2513 -1.0891 4.6027 C.3 1 noname 0.0355 9 C6 1.8236 1.9902 0.8876 C.2 1 noname 0.0554 10 C7 3.3871 -0.8896 -0.7846 C.3 1 noname -0.0129 11 C8 0.9953 -2.1348 -0.7787 C.3 1 noname -0.0129 12 C9 1.5754 1.8343 3.7188 C.2 1 noname 0.0385 13 C10 -0.2492 -1.1873 4.8850 C.3 1 noname 0.0569 14 N3 1.8722 2.1744 -0.4516 N.2 1 noname -0.2122 15 C11 1.8385 3.1544 1.7124 C.2 1 noname 0.0317 16 C12 3.7727 -2.0718 -1.7170 C.3 1 noname 0.0482 17 C13 1.8404 -3.4318 -0.7609 C.3 1 noname 0.0482 18 N4 1.7246 3.0212 3.0652 N.2 1 noname -0.2291 19 O2 -0.4519 -1.6780 6.2020 O.3 1 noname -0.3949 20 C14 1.9089 3.4079 -1.0493 C.2 1 noname 0.0276 21 C15 1.9371 4.4517 1.1484 C.2 1 noname 0.0061 22 O3 3.1562 -3.3620 -1.4002 O.3 1 noname -0.3811 23 C16 1.7102 3.3322 -2.4388 C.2 1 noname 0.0215 24 C17 1.9724 4.5976 -0.2590 C.2 1 noname 0.0024 25 C18 2.3657 2.4502 -3.3004 C.2 1 noname 0.0345 26 C19 0.6685 3.9368 -3.1471 C.2 1 noname -0.0506 27 N5 1.6076 2.4363 -4.4248 N.2 1 noname -0.2916 28 N6 0.6272 3.2906 -4.3356 N.3 1 noname -0.0118 29 C20 -0.3407 3.5107 -5.3370 C.3 1 noname -0.0358 30 H1 1.3902 -0.0935 -0.7996 H 1 noname 0.0478 31 H2 1.6635 -2.0982 4.6012 H 1 noname 0.0464 32 H3 1.6721 -0.3296 5.2615 H 1 noname 0.0464 33 H4 3.4888 0.0102 -1.3914 H 1 noname 0.0306 34 H5 3.9924 -1.0125 0.1135 H 1 noname 0.0306 35 H6 0.2128 -2.2624 -0.0308 H 1 noname 0.0306 36 H7 0.7295 -1.9504 -1.8196 H 1 noname 0.0306 37 H8 1.4661 1.8133 4.8031 H 1 noname 0.0857 38 H9 -0.6596 -0.1775 4.8845 H 1 noname 0.0577 39 H10 -0.6682 -1.9461 4.2242 H 1 noname 0.0577 40 H11 3.3862 -1.8266 -2.7062 H 1 noname 0.0566 41 H12 4.8398 -2.2438 -1.5761 H 1 noname 0.0566 42 H13 2.0638 -3.6387 0.2857 H 1 noname 0.0566 43 H14 1.2937 -4.1630 -1.3563 H 1 noname 0.0566 44 H15 -0.4500 -2.6379 6.1896 H 1 noname 0.2100 45 H16 1.9853 5.3301 1.7920 H 1 noname 0.0646 46 H17 2.0456 5.5849 -0.7152 H 1 noname 0.0646 47 H18 3.2831 1.8869 -3.1299 H 1 noname 0.0863 48 H19 0.0164 4.7521 -2.8341 H 1 noname 0.0816 49 H20 -0.7016 2.5523 -5.7104 H 1 noname 0.0453 50 H21 -1.1743 4.0749 -4.9189 H 1 noname 0.0453 51 H22 0.1056 4.0749 -6.1559 H 1 noname 0.0453 @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 8 13 1 14 9 14 2 15 9 15 1 16 10 16 1 17 11 17 1 18 12 18 2 19 13 19 1 20 14 20 1 21 15 21 2 22 15 18 1 23 16 22 1 24 17 22 1 25 20 23 1 26 20 24 2 27 21 24 1 28 23 25 1 29 23 26 2 30 25 27 2 31 26 28 1 32 27 28 1 33 28 29 1 34 6 30 1 35 8 31 1 36 8 32 1 37 10 33 1 38 10 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 16 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 19 44 1 49 21 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 29 49 1 54 29 50 1 55 29 51 1 @SUBSTRUCTURE 1 noname 1