@MOLECULE 50193995 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 -5.8152 1.9785 0.9390 O.2 1 noname -0.2905 2 C1 -5.3615 0.8249 1.0994 C.2 1 noname 0.0494 3 N1 -4.1723 0.6489 1.6914 N.3 1 noname -0.0646 4 C2 -6.1272 -0.3309 0.6416 C.3 1 noname 0.1089 5 C3 -3.5836 -0.7006 1.9084 C.3 1 noname 0.0221 6 C4 -3.3450 1.7952 2.1798 C.3 1 noname 0.0062 7 C5 -5.7856 -0.6213 -0.6445 C.1 1 noname 0.0671 8 C6 -2.0896 -0.8381 1.3815 C.3 1 noname 0.0314 9 C7 -1.8056 1.6936 2.0580 C.3 1 noname -0.0358 10 N2 -5.4977 -0.8661 -1.7285 N.1 1 noname -0.1931 11 N3 -1.2628 -1.5860 2.2722 N.3 1 noname -0.0921 12 C8 -1.3534 0.5196 1.1314 C.3 1 noname -0.0257 13 C9 -1.6412 -2.8221 2.6402 C.2 1 noname 0.0414 14 C10 -0.9928 -0.8154 3.4217 C.3 1 noname -0.0066 15 C11 0.1565 0.3139 1.2690 C.3 1 noname -0.0609 16 N4 -2.0184 -3.7374 1.6946 N.2 1 noname -0.2670 17 C12 -1.8544 -3.0894 4.0030 C.2 1 noname -0.0252 18 C13 -2.6449 -4.9054 2.0041 C.2 1 noname 0.0467 19 C14 -2.4842 -4.2927 4.2942 C.2 1 noname 0.0852 20 C15 -1.6662 -2.3777 5.1826 C.2 1 noname -0.0278 21 N5 -2.8810 -5.1688 3.3256 N.2 1 noname -0.2568 22 N6 -2.6375 -4.3679 5.6289 N.3 1 noname -0.0155 23 C16 -2.1611 -3.2291 6.1759 C.2 1 noname -0.1080 24 H1 -5.8156 -1.1946 1.2291 H 1 noname 0.0520 25 H2 -7.1786 -0.0454 0.6076 H 1 noname 0.0520 26 H3 -3.5536 -0.8162 2.9918 H 1 noname 0.0452 27 H4 -4.1990 -1.3688 1.3058 H 1 noname 0.0452 28 H5 -3.6353 2.6258 1.5365 H 1 noname 0.0435 29 H6 -3.5519 1.8359 3.2492 H 1 noname 0.0435 30 H7 -2.1440 -1.4251 0.4647 H 1 noname 0.0487 31 H8 -1.4830 2.6119 1.5675 H 1 noname 0.0283 32 H9 -1.4418 1.4524 3.0568 H 1 noname 0.0283 33 H10 -1.6021 0.8211 0.1139 H 1 noname 0.0317 34 H11 -0.7948 -1.4774 4.2647 H 1 noname 0.0398 35 H12 -0.1210 -0.1865 3.2410 H 1 noname 0.0398 36 H13 -1.8538 -0.1865 3.6480 H 1 noname 0.0398 37 H14 0.4235 0.2775 2.3252 H 1 noname 0.0234 38 H15 0.4407 -0.6230 0.7900 H 1 noname 0.0234 39 H16 0.6810 1.1406 0.7900 H 1 noname 0.0234 40 H17 -2.9461 -5.6034 1.2230 H 1 noname 0.1062 41 H18 -1.2324 -1.3848 5.3011 H 1 noname 0.0644 42 H19 -3.0405 -5.1448 6.1329 H 1 noname 0.1537 43 H20 -2.1739 -3.0291 7.2473 H 1 noname 0.0789 @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 8 5 1 8 6 9 1 9 7 10 3 10 8 11 1 11 12 8 1 12 9 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 13 17 1 18 16 18 1 19 17 19 2 20 17 20 1 21 18 21 2 22 19 22 1 23 19 21 1 24 20 23 2 25 22 23 1 26 4 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 12 33 1 36 14 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 15 39 1 42 18 40 1 43 20 41 1 44 22 42 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1