@MOLECULE 127494 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 6.7857 0.0359 1.4995 O.2 1 noname -0.2509 2 C1 5.5621 0.2830 1.5641 C.2 1 noname 0.1315 3 N1 4.8990 1.1611 0.7652 N.3 1 noname -0.0966 4 N2 4.7059 -0.2792 2.4329 N.3 1 noname -0.1028 5 C2 3.6022 1.1726 1.1411 C.2 1 noname 0.0660 6 C3 5.4120 1.9137 -0.3641 C.3 1 noname 0.0261 7 C4 3.5075 0.2845 2.2201 C.2 1 noname 0.0538 8 C5 5.0090 -1.2724 3.3867 C.3 1 noname 0.0008 9 C6 2.4602 1.8448 0.6492 C.2 1 noname 0.0535 10 C7 5.6892 3.4135 -0.0359 C.3 1 noname -0.0232 11 C8 6.4713 1.1760 -1.2372 C.3 1 noname -0.0232 12 C9 2.3099 0.1148 2.9396 C.2 1 noname 0.0380 13 N3 2.4070 2.5812 -0.5144 N.2 1 noname -0.2202 14 C10 1.2546 1.6541 1.4108 C.2 1 noname 0.0250 15 C11 6.9865 4.0065 -0.6490 C.3 1 noname 0.0074 16 C12 7.8900 1.5658 -0.8138 C.3 1 noname 0.0074 17 N4 1.2368 0.8406 2.5111 N.2 1 noname -0.2301 18 C13 1.2568 3.1635 -0.9821 C.2 1 noname 0.0245 19 C14 0.0637 2.2907 0.9611 C.2 1 noname 0.0040 20 N5 8.1418 3.0500 -0.7620 N.3 1 noname -0.0608 21 C15 1.2715 3.8710 -2.1785 C.2 1 noname -0.0416 22 C16 0.0540 3.0429 -0.2440 C.2 1 noname -0.0050 23 C17 9.3960 3.5186 -0.8166 C.2 1 noname 0.0563 24 C18 2.4287 4.5248 -2.5852 C.2 1 noname -0.0236 25 C19 0.1289 3.9247 -2.9682 C.2 1 noname -0.0236 26 O2 10.3565 2.7241 -0.9105 O.2 1 noname -0.2853 27 C20 9.6408 4.9570 -0.7664 C.3 1 noname 0.1247 28 C21 2.4434 5.2322 -3.7816 C.2 1 noname -0.0223 29 C22 0.1435 4.6322 -4.1646 C.2 1 noname -0.0223 30 O3 10.4486 5.2607 0.3612 O.3 1 noname -0.3840 31 C23 10.3607 5.3967 -2.0428 C.3 1 noname -0.0303 32 C24 1.3008 5.2859 -4.5713 C.2 1 noname 0.0093 33 O4 1.3150 5.9730 -5.7333 O.3 1 noname -0.2764 34 C25 1.7156 5.1109 -6.7881 C.3 1 noname 0.0423 35 H1 4.5231 1.9033 -0.9949 H 1 noname 0.0477 36 H2 4.8842 -0.8634 4.3893 H 1 noname 0.0404 37 H3 4.3373 -2.1205 3.2540 H 1 noname 0.0404 38 H4 6.0398 -1.6010 3.2540 H 1 noname 0.0404 39 H5 4.8723 3.9691 -0.4965 H 1 noname 0.0296 40 H6 5.8355 3.4541 1.0434 H 1 noname 0.0296 41 H7 6.3717 0.1120 -1.0221 H 1 noname 0.0296 42 H8 6.3479 1.5397 -2.2573 H 1 noname 0.0296 43 H9 2.2169 -0.5530 3.7960 H 1 noname 0.0857 44 H10 6.7416 4.2719 -1.6775 H 1 noname 0.0436 45 H11 7.3262 4.7745 0.0459 H 1 noname 0.0436 46 H12 8.0035 1.2175 0.2128 H 1 noname 0.0436 47 H13 8.5508 1.1878 -1.5939 H 1 noname 0.0436 48 H14 -0.8515 2.2011 1.5463 H 1 noname 0.0646 49 H15 -0.8608 3.5194 -0.5963 H 1 noname 0.0646 50 H16 3.3248 4.4827 -1.9659 H 1 noname 0.0630 51 H17 -0.7786 3.4120 -2.6493 H 1 noname 0.0630 52 H18 8.6912 5.4715 -0.6192 H 1 noname 0.0695 53 H19 3.3509 5.7449 -4.1005 H 1 noname 0.0650 54 H20 -0.7525 4.6742 -4.7838 H 1 noname 0.0650 55 H21 10.7434 4.4449 0.7727 H 1 noname 0.2111 56 H22 10.6768 4.5168 -2.6032 H 1 noname 0.0262 57 H23 9.6840 5.9933 -2.6546 H 1 noname 0.0262 58 H24 11.2343 5.9933 -1.7801 H 1 noname 0.0262 59 H25 1.5965 4.0737 -6.4747 H 1 noname 0.0535 60 H26 1.0968 5.2986 -7.6656 H 1 noname 0.0535 61 H27 2.7608 5.2986 -7.0337 H 1 noname 0.0535 @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 2 30 27 23 1 31 24 28 1 32 25 29 2 33 27 30 1 34 27 31 1 35 28 32 2 36 29 32 1 37 32 33 1 38 33 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 19 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 28 53 1 58 29 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 31 58 1 63 34 59 1 64 34 60 1 65 34 61 1 @SUBSTRUCTURE 1 noname 1