@MOLECULE 127362 59 64 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 0.0544 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 -0.2159 14 C10 1.2323 1.7418 1.3490 C.2 1 noname 0.0284 15 C11 7.1674 3.6944 -0.5865 C.3 1 noname -0.0003 16 C12 7.9489 1.2118 -0.6524 C.3 1 noname -0.0003 17 N4 1.1413 0.9757 2.4842 N.2 1 noname -0.2296 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 0.0051 20 N5 8.2662 2.6760 -0.6081 N.3 1 noname -0.3034 21 C15 1.4833 3.8220 -2.2738 C.2 1 noname -0.0027 22 C16 0.1619 3.1202 -0.3317 C.2 1 noname -0.0011 23 C17 9.2120 3.0021 -1.6741 C.3 1 noname -0.0046 24 C18 2.7370 4.4115 -2.6617 C.2 1 noname 0.0165 25 C19 0.3455 3.9296 -3.1573 C.2 1 noname -0.0083 26 C20 9.8068 4.3890 -1.4216 C.3 1 noname -0.0524 27 N6 2.7783 5.0630 -3.8733 N.2 1 noname -0.2409 28 C21 0.4161 4.6159 -4.3983 C.2 1 noname 0.0072 29 C22 1.6824 5.1734 -4.7168 C.2 1 noname 0.0346 30 C23 -0.4846 4.3124 -5.4126 C.2 1 noname -0.0389 31 C24 1.8375 5.8310 -5.9315 C.2 1 noname -0.0151 32 C25 -0.1455 4.5547 -6.7387 C.2 1 noname -0.0590 33 C26 0.9131 5.5036 -6.9768 C.2 1 noname -0.0514 34 H1 4.5781 1.6965 -0.9435 H 1 noname 0.0477 35 H2 4.6748 -2.2803 3.1784 H 1 noname 0.0404 36 H3 5.7686 -1.1439 4.0032 H 1 noname 0.0404 37 H4 4.0307 -1.1439 4.3875 H 1 noname 0.0404 38 H5 5.0462 3.7879 -0.5332 H 1 noname 0.0296 39 H6 5.9044 3.2843 1.0712 H 1 noname 0.0296 40 H7 6.3410 -0.1758 -0.8708 H 1 noname 0.0296 41 H8 6.4291 1.2083 -2.1519 H 1 noname 0.0296 42 H9 2.0144 -0.3979 3.8733 H 1 noname 0.0857 43 H10 6.9879 3.9288 -1.6358 H 1 noname 0.0431 44 H11 7.5231 4.4697 0.0921 H 1 noname 0.0431 45 H12 8.0243 0.8767 0.3821 H 1 noname 0.0431 46 H13 8.6188 0.8020 -1.4083 H 1 noname 0.0431 47 H14 -0.8440 2.3739 1.4278 H 1 noname 0.0646 48 H15 -0.7170 3.6442 -0.7072 H 1 noname 0.0646 49 H16 10.0213 2.2769 -1.5897 H 1 noname 0.0427 50 H17 8.6241 3.0584 -2.5902 H 1 noname 0.0427 51 H18 3.6378 4.3653 -2.0497 H 1 noname 0.0846 52 H19 -0.6044 3.4746 -2.8763 H 1 noname 0.0637 53 H20 9.8812 4.5624 -0.3480 H 1 noname 0.0243 54 H21 10.7994 4.4454 -1.8684 H 1 noname 0.0243 55 H22 9.1636 5.1471 -1.8684 H 1 noname 0.0243 56 H23 -1.4568 3.8844 -5.1681 H 1 noname 0.0629 57 H24 2.6373 6.5608 -6.0571 H 1 noname 0.0645 58 H25 -0.6743 4.0355 -7.5380 H 1 noname 0.0622 59 H26 1.0153 5.9765 -7.9535 H 1 noname 0.0623 @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 1 28 21 25 2 29 23 26 1 30 24 27 2 31 25 28 1 32 27 29 1 33 28 30 2 34 28 29 1 35 29 31 2 36 30 32 1 37 31 33 1 38 32 33 2 39 6 34 1 40 8 35 1 41 8 36 1 42 8 37 1 43 10 38 1 44 10 39 1 45 11 40 1 46 11 41 1 47 12 42 1 48 15 43 1 49 15 44 1 50 16 45 1 51 16 46 1 52 19 47 1 53 22 48 1 54 23 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 26 53 1 59 26 54 1 60 26 55 1 61 30 56 1 62 31 57 1 63 32 58 1 64 33 59 1 @SUBSTRUCTURE 1 noname 1