@MOLECULE 127402 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 6.6551 -0.1751 1.6753 O.2 1 noname -0.2509 2 C1 5.4473 0.1464 1.6968 C.2 1 noname 0.1315 3 N1 4.8611 1.0222 0.8307 N.3 1 noname -0.0966 4 N2 4.5424 -0.3246 2.5798 N.3 1 noname -0.1028 5 C2 3.5600 1.1140 1.1812 C.2 1 noname 0.0661 6 C3 5.4557 1.6993 -0.2970 C.3 1 noname 0.0260 7 C4 3.3894 0.2936 2.2993 C.2 1 noname 0.0538 8 C5 4.7669 -1.2772 3.5948 C.3 1 noname 0.0008 9 C6 2.4659 1.8218 0.6275 C.2 1 noname 0.0543 10 C7 5.8052 3.2050 -0.0114 C.3 1 noname -0.0237 11 C8 6.5056 0.8731 -1.1175 C.3 1 noname -0.0237 12 C9 2.1644 0.2194 2.9876 C.2 1 noname 0.0381 13 N3 2.4953 2.5195 -0.5397 N.2 1 noname -0.2164 14 C10 1.2323 1.7418 1.3490 C.2 1 noname 0.0280 15 C11 7.1674 3.6944 -0.5865 C.3 1 noname -0.0002 16 C12 7.9489 1.2118 -0.6524 C.3 1 noname -0.0002 17 N4 1.1413 0.9757 2.4842 N.2 1 noname -0.2297 18 C13 1.3830 3.1456 -1.0414 C.2 1 noname 0.0261 19 C14 0.0916 2.4086 0.8698 C.2 1 noname 0.0050 20 N5 8.2662 2.6760 -0.6081 N.3 1 noname -0.3008 21 C15 1.4833 3.8220 -2.2738 C.2 1 noname -0.0085 22 C16 0.1619 3.1202 -0.3317 C.2 1 noname -0.0015 23 C17 9.2120 3.0021 -1.6741 C.3 1 noname 0.0215 24 C18 2.7370 4.4115 -2.6617 C.2 1 noname 0.0185 25 C19 0.3455 3.9296 -3.1573 C.2 1 noname -0.0196 26 C20 9.8068 4.3890 -1.4216 C.3 1 noname 0.0559 27 N6 2.7783 5.0630 -3.8733 N.2 1 noname -0.2564 28 C21 0.4161 4.6159 -4.3983 C.2 1 noname -0.0272 29 O2 10.7255 4.7057 -2.4570 O.3 1 noname -0.3949 30 C22 1.6824 5.1734 -4.7168 C.2 1 noname 0.0048 31 C23 1.8371 5.8898 -5.9795 C.3 1 noname 0.0320 32 H1 4.5781 1.6965 -0.9435 H 1 noname 0.0477 33 H2 4.6748 -2.2803 3.1784 H 1 noname 0.0404 34 H3 5.7686 -1.1439 4.0032 H 1 noname 0.0404 35 H4 4.0307 -1.1439 4.3875 H 1 noname 0.0404 36 H5 5.0462 3.7879 -0.5332 H 1 noname 0.0296 37 H6 5.9044 3.2843 1.0712 H 1 noname 0.0296 38 H7 6.3410 -0.1758 -0.8708 H 1 noname 0.0296 39 H8 6.4291 1.2083 -2.1519 H 1 noname 0.0296 40 H9 2.0144 -0.3979 3.8733 H 1 noname 0.0857 41 H10 6.9879 3.9288 -1.6358 H 1 noname 0.0431 42 H11 7.5231 4.4697 0.0921 H 1 noname 0.0431 43 H12 8.0243 0.8767 0.3821 H 1 noname 0.0431 44 H13 8.6188 0.8020 -1.4083 H 1 noname 0.0431 45 H14 -0.8440 2.3739 1.4278 H 1 noname 0.0646 46 H15 -0.7170 3.6442 -0.7072 H 1 noname 0.0646 47 H16 10.0213 2.2769 -1.5897 H 1 noname 0.0454 48 H17 8.6241 3.0584 -2.5902 H 1 noname 0.0454 49 H18 3.6378 4.3653 -2.0497 H 1 noname 0.0846 50 H19 -0.6044 3.4746 -2.8763 H 1 noname 0.0630 51 H20 9.0047 5.1217 -1.5103 H 1 noname 0.0576 52 H21 10.4020 4.3401 -0.5097 H 1 noname 0.0576 53 H22 -0.4438 4.7085 -5.0618 H 1 noname 0.0641 54 H23 11.0665 3.8948 -2.8414 H 1 noname 0.2100 55 H24 1.9369 5.1726 -6.7943 H 1 noname 0.0295 56 H25 0.9615 6.5158 -6.1517 H 1 noname 0.0295 57 H26 2.7283 6.5158 -5.9353 H 1 noname 0.0295 @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 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 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 1 30 24 27 1 31 25 28 2 32 26 29 1 33 27 30 2 34 28 30 1 35 30 31 1 36 6 32 1 37 8 33 1 38 8 34 1 39 8 35 1 40 10 36 1 41 10 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 19 45 1 50 22 46 1 51 23 47 1 52 23 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 28 53 1 58 29 54 1 59 31 55 1 60 31 56 1 61 31 57 1 @SUBSTRUCTURE 1 noname 1