@MOLECULE DB01074 55 57 1 SMALL USER_CHARGES @ATOM 1 N1 0.5978 -0.1894 0.5538 N.3 1 noname -0.3139 2 C1 2.0268 -0.0670 0.1036 C.3 1 noname 0.0071 3 C2 -0.5148 0.4346 -0.2377 C.3 1 noname -0.0045 4 C3 2.3116 0.9391 -1.0420 C.3 1 noname -0.0377 5 C4 2.5734 -1.4122 -0.4269 C.3 1 noname -0.0344 6 C5 -0.2335 0.5015 -1.7592 C.3 1 noname -0.0406 7 C6 1.1582 1.1168 -2.0883 C.3 1 noname -0.0506 8 C7 2.4099 -2.6187 0.5232 C.3 1 noname -0.0342 9 C8 2.5854 -3.9692 -0.2304 C.3 1 noname -0.0382 10 C9 3.4418 -2.5249 1.6489 C.3 1 noname -0.0382 11 C10 2.7815 -5.1035 0.8266 C.3 1 noname -0.0501 12 C11 1.4918 -4.1956 -1.3224 C.3 1 noname -0.0501 13 C12 4.8504 -2.5334 1.0515 C.3 1 noname -0.0501 14 C13 3.2272 -1.2274 2.4307 C.3 1 noname -0.0501 15 C14 2.1573 -6.4926 0.4881 C.3 1 noname -0.0530 16 C15 0.2968 -5.0694 -0.8751 C.3 1 noname -0.0530 17 C16 5.8823 -2.4396 2.1772 C.3 1 noname -0.0530 18 C17 4.2592 -1.1336 3.5564 C.3 1 noname -0.0530 19 C18 0.7692 -6.3994 -0.2278 C.3 1 noname -0.0533 20 C19 5.6677 -1.1421 2.9590 C.3 1 noname -0.0533 21 H1 0.3823 -0.6978 1.3995 H 1 noname 0.1224 22 H2 2.4793 0.2824 1.0317 H 1 noname 0.0464 23 H3 -1.3673 -0.2325 -0.1102 H 1 noname 0.0428 24 H4 -0.5726 1.4656 0.1114 H 1 noname 0.0428 25 H5 2.4176 1.9076 -0.5534 H 1 noname 0.0282 26 H6 3.1485 0.5136 -1.5959 H 1 noname 0.0282 27 H7 1.9676 -1.6477 -1.3019 H 1 noname 0.0285 28 H8 3.6488 -1.2686 -0.5312 H 1 noname 0.0285 29 H9 -0.1973 -0.5321 -2.1033 H 1 noname 0.0279 30 H10 -0.9737 1.1875 -2.1712 H 1 noname 0.0279 31 H11 0.9823 2.1915 -2.1353 H 1 noname 0.0267 32 H12 1.4959 0.5806 -2.9752 H 1 noname 0.0267 33 H13 1.4061 -2.5818 0.9464 H 1 noname 0.0309 34 H14 3.4910 -3.9607 -0.8370 H 1 noname 0.0305 35 H15 3.3264 -3.3764 2.3194 H 1 noname 0.0305 36 H16 3.8571 -5.2759 0.8659 H 1 noname 0.0269 37 H17 2.2516 -4.7615 1.7156 H 1 noname 0.0269 38 H18 1.0702 -3.2118 -1.5287 H 1 noname 0.0269 39 H19 1.9795 -4.7575 -2.1190 H 1 noname 0.0269 40 H20 4.9864 -3.5068 0.5802 H 1 noname 0.0269 41 H21 4.9467 -1.6231 0.4597 H 1 noname 0.0269 42 H22 3.4361 -0.4076 1.7433 H 1 noname 0.0269 43 H23 2.2493 -1.3044 2.9059 H 1 noname 0.0269 44 H24 2.8340 -6.9554 -0.2303 H 1 noname 0.0266 45 H25 1.9676 -6.9748 1.4470 H 1 noname 0.0266 46 H26 -0.2131 -4.5099 -0.0908 H 1 noname 0.0266 47 H27 -0.2378 -5.3432 -1.7847 H 1 noname 0.0266 48 H28 5.6735 -3.2594 2.8646 H 1 noname 0.0266 49 H29 6.8602 -2.3626 1.7020 H 1 noname 0.0266 50 H30 4.1232 -0.1602 4.0277 H 1 noname 0.0266 51 H31 4.1629 -2.0439 4.1481 H 1 noname 0.0266 52 H32 0.8486 -7.0904 -1.0670 H 1 noname 0.0266 53 H33 0.0420 -6.5836 0.5630 H 1 noname 0.0266 54 H34 6.3647 -1.1606 3.7968 H 1 noname 0.0266 55 H35 5.7074 -0.3282 2.2350 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 7 1 9 8 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 1 22 18 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 3 24 1 27 4 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 9 34 1 37 10 35 1 38 11 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 15 44 1 47 15 45 1 48 16 46 1 49 16 47 1 50 17 48 1 51 17 49 1 52 18 50 1 53 18 51 1 54 19 52 1 55 19 53 1 56 20 54 1 57 20 55 1 @SUBSTRUCTURE 1 noname 1