@MOLECULE 57380301 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 4.0938 2.7305 2.2622 S.2 1 noname -0.1138 2 N1 5.6860 1.3913 3.8744 N.3 1 noname -0.1044 3 N2 4.0482 2.6829 4.8762 N.3 1 noname 0.0314 4 N3 3.1508 3.5872 4.8186 N.2 1 noname -0.2533 5 N4 1.7657 5.6124 3.8909 N.2 1 noname -0.2287 6 N5 0.5315 2.7675 6.8929 N.2 1 noname -0.2287 7 C1 6.9542 1.6626 3.1506 C.3 1 noname 0.0158 8 C2 7.9601 0.4439 3.0662 C.3 1 noname -0.0371 9 C3 7.6542 3.0628 3.3942 C.3 1 noname -0.0371 10 C4 9.4546 0.7587 2.8526 C.3 1 noname -0.0518 11 C5 8.9406 2.9924 4.2347 C.3 1 noname -0.0518 12 C6 9.9851 2.0003 3.6374 C.3 1 noname -0.0532 13 C7 5.2866 0.0783 4.3876 C.3 1 noname -0.0064 14 C8 4.6754 2.2660 3.7917 C.2 1 noname -0.0421 15 C9 2.1293 3.8873 5.5342 C.2 1 noname 0.0550 16 C10 1.8244 3.1164 6.6589 C.2 1 noname 0.0288 17 C11 1.3721 4.9700 5.0360 C.2 1 noname 0.0288 18 C12 2.8085 2.6411 7.5675 C.2 1 noname -0.0004 19 C13 0.1999 5.4758 5.6536 C.2 1 noname -0.0004 20 C14 -0.5234 6.5342 5.0942 C.2 1 noname -0.0336 21 C15 2.4430 1.8536 8.6718 C.2 1 noname -0.0336 22 C16 0.1475 2.0415 7.9677 C.2 1 noname 0.0043 23 C17 1.1053 6.6618 3.3325 C.2 1 noname 0.0043 24 C18 -0.0721 7.1494 3.9218 C.2 1 noname -0.0196 25 C19 1.0896 1.5604 8.8908 C.2 1 noname -0.0196 26 H1 6.6700 1.7852 2.0988 H 1 noname 0.0471 27 H2 6.9924 3.8043 3.8392 H 1 noname 0.0282 28 H3 7.9473 3.5158 2.4386 H 1 noname 0.0282 29 H4 7.9534 -0.1803 3.9722 H 1 noname 0.0282 30 H5 7.6529 -0.1883 2.2199 H 1 noname 0.0282 31 H6 8.6764 2.7278 5.2656 H 1 noname 0.0267 32 H7 9.3981 3.9942 4.2592 H 1 noname 0.0267 33 H8 9.6516 0.8764 1.7869 H 1 noname 0.0267 34 H9 10.0178 -0.1168 3.1973 H 1 noname 0.0267 35 H10 10.6087 1.6668 4.4789 H 1 noname 0.0266 36 H11 10.6355 2.5705 2.9593 H 1 noname 0.0266 37 H12 4.4669 0.1180 5.1174 H 1 noname 0.0399 38 H13 4.9619 -0.5299 3.5595 H 1 noname 0.0399 39 H14 6.0930 -0.4751 4.8760 H 1 noname 0.0399 40 H15 3.7063 1.9186 5.3659 H 1 noname 0.1579 41 H16 -0.1545 5.0965 6.5201 H 1 noname 0.0646 42 H17 3.7967 2.8590 7.4447 H 1 noname 0.0646 43 H18 -1.3772 6.8490 5.5554 H 1 noname 0.0623 44 H19 3.1600 1.5016 9.3100 H 1 noname 0.0623 45 H20 1.4600 7.0940 2.4865 H 1 noname 0.0839 46 H21 -0.8356 1.8593 8.1028 H 1 noname 0.0839 47 H22 -0.5895 7.9315 3.5151 H 1 noname 0.0638 48 H23 0.7989 1.0134 9.7010 H 1 noname 0.0638 @BOND 1 1 14 2 2 2 7 1 3 2 13 1 4 2 14 1 5 3 4 1 6 3 14 1 7 3 40 1 8 4 15 2 9 5 17 1 10 5 23 2 11 6 16 1 12 6 22 2 13 7 8 1 14 7 9 1 15 7 26 1 16 8 10 1 17 8 29 1 18 8 30 1 19 9 11 1 20 9 27 1 21 9 28 1 22 10 12 1 23 10 33 1 24 10 34 1 25 11 12 1 26 11 31 1 27 11 32 1 28 12 35 1 29 12 36 1 30 13 37 1 31 13 38 1 32 13 39 1 33 15 16 1 34 15 17 1 35 16 18 2 36 17 19 2 37 18 21 1 38 18 42 1 39 19 20 1 40 19 41 1 41 20 24 2 42 20 43 1 43 21 25 2 44 21 44 1 45 22 25 1 46 22 46 1 47 23 24 1 48 23 45 1 49 24 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1