@MOLECULE 174692 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 5.2719 3.7568 -1.1737 S.3 1 noname -0.1592 2 C1 3.9265 3.8247 0.0844 C.3 1 noname 0.0066 3 C2 4.9957 2.3297 -2.3081 C.3 1 noname 0.0066 4 C3 3.3385 2.4188 0.3899 C.3 1 noname 0.0151 5 C4 3.6403 1.6543 -2.0062 C.3 1 noname 0.0151 6 N1 3.5821 1.3703 -0.5893 N.3 1 noname -0.0567 7 C5 3.8231 0.0995 -0.1750 C.2 1 noname 0.0951 8 N2 4.8636 -0.6223 -0.6829 N.2 1 noname -0.2305 9 N3 3.0221 -0.4925 0.7579 N.2 1 noname -0.2371 10 C6 5.1582 -1.8696 -0.2574 C.2 1 noname 0.0512 11 C7 3.2040 -1.7603 1.2047 C.2 1 noname 0.0565 12 N4 6.2510 -2.5249 -0.7646 N.2 1 noname -0.2040 13 C8 4.3389 -2.5007 0.7336 C.2 1 noname -0.0117 14 N5 2.1982 -2.2472 2.0031 N.3 1 noname -0.0853 15 C9 6.6200 -3.7809 -0.3640 C.2 1 noname 0.0301 16 C10 4.7020 -3.8153 1.1497 C.2 1 noname -0.0135 17 C11 2.2947 -2.2754 3.4643 C.3 1 noname 0.0365 18 C12 0.9602 -2.6514 1.3390 C.3 1 noname 0.0284 19 C13 7.7462 -4.3859 -0.9097 C.2 1 noname -0.0382 20 C14 5.8440 -4.4638 0.6143 C.2 1 noname -0.0099 21 C15 0.9598 -1.8482 4.1643 C.3 1 noname 0.0625 22 C16 3.4270 -1.3521 3.9186 C.3 1 noname -0.0469 23 C17 -0.2276 -1.8073 1.8822 C.3 1 noname 0.0599 24 C18 8.8151 -3.6070 -1.3375 C.2 1 noname -0.0113 25 C19 7.8036 -5.7697 -1.0275 C.2 1 noname -0.0221 26 O1 -0.0774 -1.3370 3.2714 O.3 1 noname -0.3783 27 C20 9.9413 -4.2120 -1.8832 C.2 1 noname -0.0052 28 C21 8.9298 -6.3746 -1.5731 C.2 1 noname -0.0188 29 C22 9.9987 -5.5958 -2.0010 C.2 1 noname 0.0214 30 C23 11.0640 -3.3939 -2.3326 C.3 1 noname 0.0708 31 O2 11.0925 -6.1833 -2.5309 O.3 1 noname -0.2736 32 O3 11.2832 -3.6114 -3.7186 O.3 1 noname -0.3914 33 C24 12.0231 -6.4704 -1.4976 C.3 1 noname 0.0423 34 H1 4.3472 4.1280 1.0431 H 1 noname 0.0393 35 H2 3.0739 4.3618 -0.3311 H 1 noname 0.0393 36 H3 4.8740 2.6930 -3.3286 H 1 noname 0.0393 37 H4 5.7213 1.5457 -2.0916 H 1 noname 0.0393 38 H5 3.8461 2.0597 1.2853 H 1 noname 0.0444 39 H6 2.2542 2.5300 0.3857 H 1 noname 0.0444 40 H7 2.8497 2.3796 -2.1986 H 1 noname 0.0444 41 H8 3.6251 0.6860 -2.5063 H 1 noname 0.0444 42 H9 4.0950 -4.3345 1.8914 H 1 noname 0.0632 43 H10 2.5206 -3.3163 3.6960 H 1 noname 0.0492 44 H11 1.0949 -2.3983 0.2874 H 1 noname 0.0459 45 H12 0.7940 -3.6878 1.6331 H 1 noname 0.0459 46 H13 6.1191 -5.4646 0.9471 H 1 noname 0.0645 47 H14 0.5225 -2.7514 4.5902 H 1 noname 0.0582 48 H15 1.1970 -1.0016 4.8085 H 1 noname 0.0582 49 H16 3.4594 -1.3257 5.0078 H 1 noname 0.0247 50 H17 4.3765 -1.7261 3.5359 H 1 noname 0.0247 51 H18 3.2516 -0.3467 3.5359 H 1 noname 0.0247 52 H19 -0.2589 -0.8947 1.2871 H 1 noname 0.0580 53 H20 -1.0930 -2.4695 1.9104 H 1 noname 0.0580 54 H21 8.7701 -2.5219 -1.2451 H 1 noname 0.0634 55 H22 6.9655 -6.3804 -0.6920 H 1 noname 0.0630 56 H23 8.9748 -7.4598 -1.6655 H 1 noname 0.0650 57 H24 10.7652 -2.3506 -2.2302 H 1 noname 0.0615 58 H25 11.9548 -3.7584 -1.8211 H 1 noname 0.0615 59 H26 11.3109 -4.5548 -3.8940 H 1 noname 0.2105 60 H27 12.1222 -7.5503 -1.3875 H 1 noname 0.0535 61 H28 12.9921 -6.0407 -1.7515 H 1 noname 0.0535 62 H29 11.6695 -6.0407 -0.5604 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 13 1 16 12 15 1 17 13 16 2 18 17 14 1 19 14 18 1 20 15 19 1 21 15 20 2 22 16 20 1 23 17 21 1 24 17 22 1 25 18 23 1 26 19 24 2 27 19 25 1 28 21 26 1 29 23 26 1 30 24 27 1 31 25 28 2 32 27 29 2 33 27 30 1 34 28 29 1 35 29 31 1 36 30 32 1 37 31 33 1 38 2 34 1 39 2 35 1 40 3 36 1 41 3 37 1 42 4 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 16 42 1 47 17 43 1 48 18 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 28 56 1 61 30 57 1 62 30 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1