@MOLECULE 142988 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.5378 -0.0345 -0.2096 O.3 1 noname -0.3534 2 C1 1.9964 1.2395 -0.0526 C.2 1 noname 0.1319 3 C2 0.2001 0.0008 -0.0474 C.2 1 noname 0.0331 4 N1 0.9794 2.0840 0.2043 N.2 1 noname -0.2002 5 N2 3.2833 1.6020 -0.1419 N.3 1 noname -0.0643 6 C3 -0.1315 1.3391 0.2112 C.2 1 noname 0.0475 7 C4 -0.7449 -1.0565 -0.1082 C.2 1 noname 0.0063 8 C5 -1.4696 1.7168 0.4304 C.2 1 noname 0.0236 9 C6 -2.0950 -0.6668 0.1137 C.2 1 noname -0.0132 10 C7 -2.4833 0.6940 0.3841 C.2 1 noname -0.0095 11 C8 -3.8927 1.0012 0.5880 C.2 1 noname 0.0234 12 N3 -4.8664 0.0646 0.3041 N.2 1 noname -0.2262 13 C9 -4.3192 2.2917 1.0433 C.2 1 noname -0.0039 14 C10 -6.2061 0.3155 0.3978 C.2 1 noname 0.0248 15 C11 -5.6911 2.5883 1.2022 C.2 1 noname -0.0026 16 C12 -6.6403 1.5922 0.8757 C.2 1 noname -0.0056 17 C13 -7.1843 -0.5791 -0.1033 C.2 1 noname -0.0044 18 N4 -7.9806 1.8674 0.9449 N.2 1 noname -0.2393 19 C14 -8.5653 -0.1944 -0.2230 C.2 1 noname 0.0154 20 C15 -8.9285 1.0314 0.4173 C.2 1 noname -0.0033 21 N5 -9.4751 -0.8546 -1.0891 N.3 1 noname -0.1218 22 C16 -9.0914 -1.2969 -2.4311 C.3 1 noname 0.0183 23 C17 -10.8647 -1.0965 -0.7655 C.3 1 noname 0.0158 24 C18 -9.8983 -0.5607 -3.5513 C.3 1 noname 0.0172 25 C19 -11.8013 -0.3021 -1.7201 C.3 1 noname 0.0087 26 N6 -11.1909 0.0357 -3.0558 N.3 1 noname -0.3116 27 C20 -10.1912 -1.5357 -4.6934 C.3 1 noname -0.0485 28 H1 4.0055 0.8968 -0.1755 H 1 noname 0.1278 29 H2 3.5311 2.5806 -0.1755 H 1 noname 0.1278 30 H3 -0.4560 -2.0880 -0.3097 H 1 noname 0.0651 31 H4 -1.7114 2.7610 0.6284 H 1 noname 0.0653 32 H5 -2.8615 -1.4407 0.0751 H 1 noname 0.0630 33 H6 -3.5850 3.0637 1.2735 H 1 noname 0.0646 34 H7 -6.0101 3.5640 1.5686 H 1 noname 0.0646 35 H8 -6.8694 -1.5791 -0.4013 H 1 noname 0.0663 36 H9 -9.9698 1.3409 0.5067 H 1 noname 0.0856 37 H10 -8.0469 -1.0034 -2.5358 H 1 noname 0.0450 38 H11 -9.3680 -2.3505 -2.4695 H 1 noname 0.0450 39 H12 -11.0210 -2.1586 -0.9543 H 1 noname 0.0447 40 H13 -10.9976 -0.6963 0.2396 H 1 noname 0.0447 41 H14 -9.3088 0.2832 -3.9098 H 1 noname 0.0475 42 H15 -12.6368 -0.9635 -1.9494 H 1 noname 0.0441 43 H16 -11.9832 0.6595 -1.2402 H 1 noname 0.0441 44 H17 -11.6729 0.6957 -3.6494 H 1 noname 0.1225 45 H18 -10.0981 -2.5592 -4.3303 H 1 noname 0.0247 46 H19 -11.2042 -1.3713 -5.0607 H 1 noname 0.0247 47 H20 -9.4800 -1.3713 -5.5029 H 1 noname 0.0247 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 16 1 20 16 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 1 26 21 23 1 27 24 22 1 28 23 25 1 29 24 26 1 30 24 27 1 31 25 26 1 32 5 28 1 33 5 29 1 34 7 30 1 35 8 31 1 36 9 32 1 37 13 33 1 38 15 34 1 39 17 35 1 40 20 36 1 41 22 37 1 42 22 38 1 43 23 39 1 44 23 40 1 45 24 41 1 46 25 42 1 47 25 43 1 48 26 44 1 49 27 45 1 50 27 46 1 51 27 47 1 @SUBSTRUCTURE 1 noname 1