@MOLECULE 174483 67 72 1 SMALL USER_CHARGES @ATOM 1 O1 5.1786 3.4057 -0.9968 O.3 1 noname -0.3783 2 C1 4.0925 3.7323 -0.0816 C.3 1 noname 0.0625 3 C2 4.7862 2.7420 -2.2382 C.3 1 noname 0.0600 4 C3 3.2988 2.4452 0.3138 C.3 1 noname 0.0380 5 C4 3.7399 1.6022 -2.0378 C.3 1 noname 0.0299 6 N1 3.6178 1.3405 -0.6178 N.3 1 noname -0.0528 7 C5 3.5742 2.2546 1.8223 C.3 1 noname -0.0468 8 C6 3.8725 0.0561 -0.2473 C.2 1 noname 0.0954 9 N2 4.9905 -0.6028 -0.6544 N.2 1 noname -0.2299 10 N3 2.9973 -0.5842 0.5695 N.2 1 noname -0.2366 11 C7 5.2484 -1.8605 -0.2311 C.2 1 noname 0.0515 12 C8 3.1930 -1.8366 1.0510 C.2 1 noname 0.0567 13 N4 6.3839 -2.5063 -0.6273 N.2 1 noname -0.2031 14 C9 4.3714 -2.5244 0.6854 C.2 1 noname -0.0106 15 N5 2.2116 -2.3072 1.8713 N.3 1 noname -0.0852 16 C10 6.7422 -3.7482 -0.1766 C.2 1 noname 0.0303 17 C11 4.7191 -3.7908 1.2093 C.2 1 noname -0.0133 18 C12 2.2938 -2.2774 3.3381 C.3 1 noname 0.0365 19 C13 1.0264 -2.7555 1.1806 C.3 1 noname 0.0284 20 C14 7.9585 -4.3667 -0.6403 C.2 1 noname -0.0286 21 C15 5.9105 -4.3899 0.7834 C.2 1 noname -0.0090 22 C16 0.9124 -1.9546 3.9844 C.3 1 noname 0.0625 23 C17 3.3277 -1.3676 4.0491 C.3 1 noname -0.0469 24 C18 -0.2108 -1.9839 1.7474 C.3 1 noname 0.0599 25 C19 9.1046 -3.5615 -0.9444 C.2 1 noname -0.0312 26 C20 8.0864 -5.7948 -0.8385 C.2 1 noname -0.0401 27 O2 -0.0406 -1.3577 3.0592 O.3 1 noname -0.3783 28 C21 10.2919 -4.1665 -1.4526 C.2 1 noname -0.0398 29 C22 9.2818 -6.4241 -1.2852 C.2 1 noname -0.0519 30 C23 10.3854 -5.5726 -1.5804 C.2 1 noname -0.0486 31 C24 11.4245 -3.4302 -2.0189 C.3 1 noname -0.0169 32 N6 11.1572 -2.7091 -3.2280 N.3 1 noname -0.0430 33 C25 12.1431 -2.0454 -3.8494 C.2 1 noname -0.0479 34 C26 10.0102 -2.4905 -3.9135 C.2 1 noname -0.0705 35 N7 11.6169 -1.3953 -4.9074 N.2 1 noname -0.2420 36 C27 10.3003 -1.6410 -4.9788 C.2 1 noname 0.0083 37 H1 4.5788 4.1120 0.8170 H 1 noname 0.0582 38 H2 3.4210 4.3750 -0.6508 H 1 noname 0.0582 39 H3 4.3016 3.5221 -2.8254 H 1 noname 0.0580 40 H4 5.7020 2.2758 -2.6017 H 1 noname 0.0580 41 H5 2.2180 2.4515 0.1727 H 1 noname 0.0493 42 H6 2.7656 1.9737 -2.3553 H 1 noname 0.0459 43 H7 4.1433 0.6882 -2.4737 H 1 noname 0.0459 44 H8 3.6162 1.1900 2.0523 H 1 noname 0.0247 45 H9 4.5259 2.7197 2.0794 H 1 noname 0.0247 46 H10 2.7749 2.7197 2.3992 H 1 noname 0.0247 47 H11 4.0783 -4.2978 1.9307 H 1 noname 0.0632 48 H12 2.6592 -3.3001 3.4314 H 1 noname 0.0492 49 H13 1.1657 -2.4605 0.1406 H 1 noname 0.0459 50 H14 0.9193 -3.8091 1.4386 H 1 noname 0.0459 51 H15 6.1909 -5.3574 1.1999 H 1 noname 0.0645 52 H16 0.4603 -2.9050 4.2681 H 1 noname 0.0582 53 H17 1.0818 -1.1852 4.7376 H 1 noname 0.0582 54 H18 3.2162 -1.4657 5.1289 H 1 noname 0.0247 55 H19 4.3349 -1.6667 3.7591 H 1 noname 0.0247 56 H20 3.1590 -0.3305 3.7591 H 1 noname 0.0247 57 H21 -0.3880 -1.1432 1.0766 H 1 noname 0.0580 58 H22 -0.9929 -2.7254 1.9104 H 1 noname 0.0580 59 H23 9.0730 -2.4832 -0.7883 H 1 noname 0.0633 60 H24 7.2285 -6.4369 -0.6388 H 1 noname 0.0629 61 H25 9.3489 -7.5064 -1.3960 H 1 noname 0.0622 62 H26 11.3271 -6.0090 -1.9132 H 1 noname 0.0626 63 H27 11.6791 -2.6652 -1.2854 H 1 noname 0.0523 64 H28 12.1605 -4.1843 -2.2977 H 1 noname 0.0523 65 H29 13.1903 -2.0359 -3.5471 H 1 noname 0.1015 66 H30 9.0402 -2.9164 -3.6572 H 1 noname 0.0808 67 H31 9.6206 -1.2412 -5.7313 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 31 32 1 37 32 33 1 38 32 34 1 39 33 35 2 40 34 36 2 41 35 36 1 42 2 37 1 43 2 38 1 44 3 39 1 45 3 40 1 46 4 41 1 47 5 42 1 48 5 43 1 49 7 44 1 50 7 45 1 51 7 46 1 52 17 47 1 53 18 48 1 54 19 49 1 55 19 50 1 56 21 51 1 57 22 52 1 58 22 53 1 59 23 54 1 60 23 55 1 61 23 56 1 62 24 57 1 63 24 58 1 64 25 59 1 65 26 60 1 66 29 61 1 67 30 62 1 68 31 63 1 69 31 64 1 70 33 65 1 71 34 66 1 72 36 67 1 @SUBSTRUCTURE 1 noname 1