@MOLECULE 222627 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 0.0752 1.0946 1.1213 S.3 1 noname -0.0998 2 C1 1.2885 1.9472 0.2303 C.2 1 noname 0.0139 3 C2 -1.4779 1.1375 0.2125 C.3 1 noname -0.0134 4 C3 2.1464 1.3246 -0.7405 C.2 1 noname 0.0592 5 C4 1.5420 3.3345 0.3802 C.2 1 noname 0.0292 6 N1 3.1323 2.0062 -1.4298 N.2 1 noname -0.2275 7 N2 1.9514 0.0398 -1.1260 N.3 1 noname -0.0869 8 N3 2.5205 3.9578 -0.3548 N.2 1 noname -0.2523 9 C5 3.3431 3.3433 -1.2592 C.2 1 noname 0.0657 10 C6 2.6000 -1.0747 -0.4368 C.3 1 noname 0.0282 11 C7 1.2861 -0.1522 -2.3991 C.3 1 noname 0.0282 12 C8 4.3268 4.0344 -1.9570 C.2 1 noname -0.0182 13 C9 3.1434 -2.1861 -1.4189 C.3 1 noname 0.0599 14 C10 2.2959 -0.7947 -3.4107 C.3 1 noname 0.0599 15 C11 4.5006 5.3973 -1.7463 C.2 1 noname -0.0128 16 C12 5.1366 3.3627 -2.8653 C.2 1 noname -0.0128 17 O1 3.1979 -1.8033 -2.8451 O.3 1 noname -0.3786 18 C13 5.4843 6.0885 -2.4440 C.2 1 noname -0.0220 19 C14 6.1202 4.0539 -3.5630 C.2 1 noname -0.0220 20 C15 6.2941 5.4168 -3.3524 C.2 1 noname -0.0042 21 N4 7.2424 6.0831 -4.0250 N.3 1 noname -0.1236 22 C16 7.0708 7.3795 -4.3174 C.2 1 noname 0.1200 23 O2 6.0262 7.9672 -3.9627 O.2 1 noname -0.2544 24 N5 8.0191 8.0458 -4.9900 N.3 1 noname -0.1272 25 C17 7.8475 9.3422 -5.2824 C.2 1 noname -0.0219 26 C18 8.8312 10.0333 -5.9801 C.2 1 noname -0.0266 27 C19 6.6859 9.9958 -4.8881 C.2 1 noname -0.0266 28 C20 8.6533 11.3781 -6.2835 C.2 1 noname -0.0284 29 C21 6.5080 11.3406 -5.1914 C.2 1 noname -0.0284 30 C22 7.4916 12.0317 -5.8891 C.2 1 noname -0.0208 31 N6 7.3201 13.3281 -6.1815 N.3 1 noname -0.1409 32 C23 6.5914 14.1072 -5.3705 C.2 1 noname 0.1270 33 O3 6.4314 15.3165 -5.6433 O.2 1 noname -0.2773 34 C24 5.9845 13.5435 -4.1682 C.3 1 noname 0.0098 35 H1 -2.3101 1.1605 0.9161 H 1 noname 0.0347 36 H2 -1.5075 2.0287 -0.4145 H 1 noname 0.0347 37 H3 -1.5567 0.2494 -0.4145 H 1 noname 0.0347 38 H4 0.9676 3.9399 1.0815 H 1 noname 0.0853 39 H5 3.4624 -0.6255 0.0557 H 1 noname 0.0459 40 H6 1.8062 -1.5259 0.1584 H 1 noname 0.0459 41 H7 0.4915 -0.8732 -2.2071 H 1 noname 0.0459 42 H8 1.0398 0.8487 -2.7534 H 1 noname 0.0459 43 H9 4.1851 -2.3614 -1.1504 H 1 noname 0.0580 44 H10 2.4277 -3.0078 -1.3911 H 1 noname 0.0580 45 H11 1.7029 -1.3465 -4.1401 H 1 noname 0.0580 46 H12 2.9614 0.0029 -3.7407 H 1 noname 0.0580 47 H13 3.8656 5.9241 -1.0340 H 1 noname 0.0630 48 H14 5.0002 2.2939 -3.0305 H 1 noname 0.0630 49 H15 5.6206 7.1573 -2.2788 H 1 noname 0.0639 50 H16 6.7553 3.5271 -4.2753 H 1 noname 0.0639 51 H17 8.0864 5.6081 -4.3115 H 1 noname 0.1385 52 H18 8.8632 7.5708 -5.2766 H 1 noname 0.1385 53 H19 9.7421 9.5208 -6.2894 H 1 noname 0.0639 54 H20 5.9146 9.4538 -4.3409 H 1 noname 0.0639 55 H21 9.4246 11.9201 -6.8306 H 1 noname 0.0639 56 H22 5.5971 11.8531 -4.8821 H 1 noname 0.0639 57 H23 7.7400 13.7181 -7.0132 H 1 noname 0.1370 58 H24 6.0122 12.4552 -4.2232 H 1 noname 0.0324 59 H25 6.5385 13.8772 -3.2909 H 1 noname 0.0324 60 H26 4.9495 13.8772 -4.0930 H 1 noname 0.0324 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 17 1 19 15 18 1 20 16 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 3 35 1 39 3 36 1 40 3 37 1 41 5 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 16 48 1 52 18 49 1 53 19 50 1 54 21 51 1 55 24 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 31 57 1 61 34 58 1 62 34 59 1 63 34 60 1 @SUBSTRUCTURE 1 noname 1