@MOLECULE 118949 40 44 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 0.0267 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 0.0103 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 -0.0368 12 C9 -5.0161 0.0562 0.3344 C.2 1 noname -0.0211 13 C10 -4.6005 2.4380 0.2521 C.2 1 noname -0.0349 14 C11 -6.4134 0.2085 0.3690 C.2 1 noname 0.0103 15 C12 -5.9988 2.7220 0.2828 C.2 1 noname -0.0102 16 C13 -6.8702 1.5843 0.3431 C.2 1 noname 0.0354 17 C14 -7.3264 -0.9234 0.4293 C.2 1 noname -0.0129 18 N3 -8.2192 1.7950 0.3812 N.2 1 noname -0.2478 19 C15 -6.9409 -2.3854 0.4583 C.2 1 noname -0.0200 20 C16 -8.7113 -0.5422 0.4636 C.2 1 noname -0.0198 21 C17 -9.1540 0.7993 0.4404 C.2 1 noname -0.0028 22 C18 -7.9202 -3.4614 0.5209 C.2 1 noname -0.0115 23 C19 -5.5482 -2.8002 0.4245 C.2 1 noname -0.0115 24 C20 -7.5162 -4.8379 0.5469 C.2 1 noname 0.0016 25 C21 -5.1447 -4.1650 0.4504 C.2 1 noname 0.0016 26 N4 -6.1570 -5.0990 0.5101 N.2 1 noname -0.2520 27 H1 3.8468 1.0113 -0.2146 H 1 noname 0.1278 28 H2 3.3165 2.6784 -0.2146 H 1 noname 0.1278 29 H3 -0.4903 -2.1527 0.1897 H 1 noname 0.0651 30 H4 -1.9295 2.7519 0.1892 H 1 noname 0.0652 31 H5 -2.9007 -1.5223 0.3261 H 1 noname 0.0630 32 H6 -4.6373 -0.9657 0.3520 H 1 noname 0.0636 33 H7 -3.9150 3.2841 0.2060 H 1 noname 0.0629 34 H8 -6.3775 3.7439 0.2615 H 1 noname 0.0645 35 H9 -9.4740 -1.3195 0.5102 H 1 noname 0.0645 36 H10 -10.2108 1.0646 0.4679 H 1 noname 0.0839 37 H11 -8.9849 -3.2299 0.5492 H 1 noname 0.0645 38 H12 -4.7627 -2.0459 0.3771 H 1 noname 0.0645 39 H13 -8.2245 -5.6651 0.5936 H 1 noname 0.0839 40 H14 -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 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 2 25 19 23 1 26 20 21 2 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 5 27 1 32 5 28 1 33 7 29 1 34 8 30 1 35 9 31 1 36 12 32 1 37 13 33 1 38 15 34 1 39 20 35 1 40 21 36 1 41 22 37 1 42 23 38 1 43 24 39 1 44 25 40 1 @SUBSTRUCTURE 1 noname 1