@MOLECULE 119523 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.4369 -0.0154 -0.0125 O.3 1 noname -0.3547 2 C1 1.8292 1.2874 -0.0656 C.2 1 noname 0.1318 3 C2 0.0918 -0.0208 0.0938 C.2 1 noname 0.0268 4 N1 0.7683 2.1162 0.0051 N.2 1 noname -0.2007 5 N2 3.1020 1.6923 -0.1738 N.3 1 noname -0.0643 6 C3 -0.3004 1.3283 0.0993 C.2 1 noname 0.0437 7 C4 -0.8115 -1.1112 0.1811 C.2 1 noname 0.0021 8 C5 -1.6556 1.6970 0.1793 C.2 1 noname 0.0104 9 C6 -2.1740 -0.7129 0.2563 C.2 1 noname -0.0269 10 C7 -2.6494 0.6733 0.2461 C.2 1 noname -0.0206 11 C8 -4.0604 1.0949 0.2791 C.2 1 noname -0.0358 12 C9 -5.0161 0.0562 0.3344 C.2 1 noname -0.0173 13 C10 -4.6005 2.4380 0.2521 C.2 1 noname -0.0311 14 C11 -6.4134 0.2085 0.3690 C.2 1 noname 0.0086 15 C12 -5.9988 2.7220 0.2828 C.2 1 noname -0.0084 16 C13 -7.3264 -0.9234 0.4293 C.2 1 noname 0.0259 17 C14 -6.8702 1.5843 0.3431 C.2 1 noname 0.0454 18 C15 -8.7113 -0.5422 0.4636 C.2 1 noname 0.0291 19 C16 -6.9409 -2.3854 0.4583 C.2 1 noname -0.0185 20 N3 -8.2192 1.7950 0.3812 N.2 1 noname -0.2389 21 C17 -9.6008 -1.4777 0.5188 C.1 1 noname 0.0724 22 C18 -9.1540 0.7993 0.4404 C.2 1 noname 0.0379 23 C19 -7.9202 -3.4614 0.5209 C.2 1 noname -0.0073 24 C20 -5.5482 -2.8002 0.4245 C.2 1 noname -0.0073 25 N4 -10.3911 -2.3089 0.5678 N.1 1 noname -0.1814 26 C21 -7.5162 -4.8379 0.5469 C.2 1 noname 0.0026 27 C22 -5.1447 -4.1650 0.4504 C.2 1 noname 0.0026 28 N5 -6.1570 -5.0990 0.5101 N.2 1 noname -0.2483 29 H1 3.8468 1.0113 -0.2146 H 1 noname 0.1278 30 H2 3.3165 2.6784 -0.2146 H 1 noname 0.1278 31 H3 -0.4903 -2.1527 0.1897 H 1 noname 0.0651 32 H4 -1.9295 2.7519 0.1892 H 1 noname 0.0652 33 H5 -2.9007 -1.5223 0.3261 H 1 noname 0.0630 34 H6 -4.6373 -0.9657 0.3520 H 1 noname 0.0636 35 H7 -3.9150 3.2841 0.2060 H 1 noname 0.0629 36 H8 -6.3775 3.7439 0.2615 H 1 noname 0.0645 37 H9 -10.2108 1.0646 0.4679 H 1 noname 0.0853 38 H10 -8.9849 -3.2299 0.5492 H 1 noname 0.0645 39 H11 -4.7627 -2.0459 0.3771 H 1 noname 0.0645 40 H12 -8.2245 -5.6651 0.5936 H 1 noname 0.0839 41 H13 -4.1022 -4.4824 0.4256 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 16 19 1 22 17 20 2 23 18 21 1 24 18 22 2 25 19 23 2 26 19 24 1 27 20 22 1 28 21 25 3 29 23 26 1 30 24 27 2 31 26 28 2 32 27 28 1 33 5 29 1 34 5 30 1 35 7 31 1 36 8 32 1 37 9 33 1 38 12 34 1 39 13 35 1 40 15 36 1 41 22 37 1 42 23 38 1 43 24 39 1 44 26 40 1 45 27 41 1 @SUBSTRUCTURE 1 noname 1