@MOLECULE 127467 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8054 2.1421 3.5461 O.2 1 noname -0.2508 2 C1 -1.9759 1.4276 2.5347 C.2 1 noname 0.1318 3 N1 -1.3027 0.2870 2.2872 N.3 1 noname -0.0957 4 N2 -2.8595 1.6998 1.5484 N.3 1 noname -0.1027 5 C2 -1.7905 -0.1661 1.1169 C.2 1 noname 0.0662 6 C3 -0.3013 -0.3055 3.0836 C.3 1 noname 0.0439 7 C4 -2.7503 0.7291 0.6404 C.2 1 noname 0.0539 8 C5 -3.7340 2.8044 1.4905 C.3 1 noname 0.0008 9 C6 -1.5588 -1.3680 0.4246 C.2 1 noname 0.0544 10 C7 -0.5510 0.0354 4.5541 C.3 1 noname 0.0594 11 C8 1.0687 0.2291 2.6616 C.3 1 noname -0.0464 12 C9 -3.3851 0.5677 -0.6170 C.2 1 noname 0.0381 13 N3 -0.9494 -2.4301 0.9929 N.2 1 noname -0.2167 14 C10 -2.1922 -1.5194 -0.8508 C.2 1 noname 0.0278 15 O2 -1.8225 -0.4608 4.9457 O.3 1 noname -0.3946 16 N4 -3.0540 -0.5567 -1.3245 N.2 1 noname -0.2296 17 C11 -0.9228 -3.6650 0.4055 C.2 1 noname 0.0260 18 C12 -2.0069 -2.7182 -1.5816 C.2 1 noname 0.0049 19 C13 -0.6614 -4.7910 1.2680 C.2 1 noname -0.0106 20 C14 -1.3456 -3.7919 -0.9478 C.2 1 noname -0.0018 21 C15 -0.9738 -4.7033 2.6765 C.2 1 noname 0.0294 22 C16 -0.2165 -6.0743 0.8023 C.2 1 noname -0.0064 23 N5 -0.8095 -5.8078 3.4870 N.2 1 noname -0.2195 24 C17 -0.0470 -7.2117 1.6441 C.2 1 noname 0.0114 25 C18 -0.3571 -7.0250 3.0260 C.2 1 noname 0.0652 26 O3 -0.2053 -8.0517 3.8894 O.3 1 noname -0.2437 27 C19 1.1102 -8.0303 4.4237 C.3 1 noname 0.0440 28 H1 -0.3881 -1.3764 2.8997 H 1 noname 0.0497 29 H2 -3.9855 3.1221 2.5024 H 1 noname 0.0404 30 H3 -3.2484 3.6249 0.9622 H 1 noname 0.0404 31 H4 -4.6440 2.5200 0.9622 H 1 noname 0.0404 32 H5 0.1734 -0.5137 5.1557 H 1 noname 0.0580 33 H6 -0.6222 1.1195 4.6420 H 1 noname 0.0580 34 H7 1.6581 0.4591 3.5492 H 1 noname 0.0247 35 H8 1.5856 -0.5245 2.0675 H 1 noname 0.0247 36 H9 0.9385 1.1337 2.0675 H 1 noname 0.0247 37 H10 -4.1011 1.2814 -1.0245 H 1 noname 0.0857 38 H11 -1.8765 -0.4819 5.9040 H 1 noname 0.2100 39 H12 -2.3647 -2.8123 -2.6069 H 1 noname 0.0646 40 H13 -1.1624 -4.7135 -1.5002 H 1 noname 0.0646 41 H14 -1.3407 -3.7858 3.1367 H 1 noname 0.0847 42 H15 0.0070 -6.1926 -0.2580 H 1 noname 0.0631 43 H16 0.2995 -8.1686 1.2538 H 1 noname 0.0667 44 H17 1.0601 -8.0311 5.5126 H 1 noname 0.0535 45 H18 1.6546 -8.9115 4.0844 H 1 noname 0.0535 46 H19 1.6256 -7.1318 4.0844 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 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 12 16 2 17 13 17 1 18 14 18 2 19 14 16 1 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 26 27 1 31 6 28 1 32 8 29 1 33 8 30 1 34 8 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 15 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 24 43 1 47 27 44 1 48 27 45 1 49 27 46 1 @SUBSTRUCTURE 1 noname 1