@MOLECULE 50315746 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 10.9813 -3.9379 0.5481 O.2 1 noname -0.2544 2 C1 11.2467 -5.0919 0.1475 C.2 1 noname 0.1203 3 N1 12.6190 -5.4258 0.0531 N.3 1 noname -0.1231 4 N2 10.1578 -5.9088 -0.1575 N.3 1 noname -0.1235 5 C2 13.5630 -4.4956 0.3775 C.2 1 noname -0.0014 6 C3 8.9193 -5.3581 -0.1047 C.2 1 noname -0.0039 7 C4 14.8846 -5.0213 0.2608 C.2 1 noname -0.0005 8 C5 13.2963 -3.1229 0.7987 C.2 1 noname -0.0005 9 C6 7.9494 -6.3421 0.2396 C.2 1 noname -0.0219 10 C7 8.5966 -3.9621 -0.3379 C.2 1 noname -0.0219 11 C8 15.9573 -4.1455 0.5758 C.2 1 noname 0.0047 12 C9 14.3827 -2.2725 1.1066 C.2 1 noname 0.0047 13 C10 6.6102 -5.9247 0.3641 C.2 1 noname -0.0124 14 C11 7.2670 -3.5477 -0.1996 C.2 1 noname -0.0124 15 N3 15.6151 -2.8661 0.9655 N.2 1 noname -0.2542 16 C12 6.2866 -4.5365 0.1514 C.2 1 noname -0.0181 17 C13 4.9350 -4.1202 0.2713 C.2 1 noname 0.0634 18 N4 4.6418 -2.8083 0.1090 N.2 1 noname -0.2689 19 N5 3.8961 -4.9633 0.5104 N.2 1 noname -0.2591 20 C14 3.3925 -2.2886 0.1203 C.2 1 noname 0.0409 21 C15 2.6146 -4.5050 0.5544 C.2 1 noname 0.0849 22 N6 3.3314 -0.9863 -0.1840 N.3 1 noname -0.0897 23 C16 2.3232 -3.1649 0.3461 C.2 1 noname -0.0413 24 N7 1.4659 -5.1629 0.7554 N.3 1 noname -0.0131 25 C17 3.3838 -0.0135 0.8910 C.3 1 noname 0.0281 26 C18 3.5096 -0.6895 -1.5894 C.3 1 noname 0.0281 27 C19 0.9439 -2.9952 0.3909 C.2 1 noname -0.0306 28 C20 0.4517 -4.2748 0.6570 C.2 1 noname -0.1075 29 C21 4.1219 1.2836 0.4447 C.3 1 noname 0.0599 30 C22 4.8782 0.0399 -1.6856 C.3 1 noname 0.0599 31 O2 5.0671 1.0726 -0.6588 O.3 1 noname -0.3786 32 H1 12.9284 -6.3385 -0.2491 H 1 noname 0.1385 33 H2 10.2642 -6.8805 -0.4116 H 1 noname 0.1385 34 H3 15.0670 -6.0483 -0.0556 H 1 noname 0.0655 35 H4 12.2825 -2.7314 0.8835 H 1 noname 0.0655 36 H5 8.2239 -7.3842 0.4030 H 1 noname 0.0639 37 H6 9.3513 -3.2265 -0.6163 H 1 noname 0.0639 38 H7 17.0042 -4.4440 0.5205 H 1 noname 0.0839 39 H8 14.2780 -1.2365 1.4288 H 1 noname 0.0839 40 H9 5.8440 -6.6571 0.6185 H 1 noname 0.0630 41 H10 7.0065 -2.5012 -0.3583 H 1 noname 0.0630 42 H11 1.3799 -6.1509 0.9468 H 1 noname 0.1537 43 H12 2.3442 0.2487 1.0874 H 1 noname 0.0459 44 H13 3.9838 -0.4837 1.6702 H 1 noname 0.0459 45 H14 3.5873 -1.6487 -2.1013 H 1 noname 0.0459 46 H15 2.7197 0.0108 -1.8610 H 1 noname 0.0459 47 H16 0.3797 -2.0733 0.2502 H 1 noname 0.0644 48 H17 -0.5971 -4.5475 0.7736 H 1 noname 0.0789 49 H18 3.3666 1.9561 0.0381 H 1 noname 0.0580 50 H19 4.7410 1.6025 1.2831 H 1 noname 0.0580 51 H20 5.6492 -0.7025 -1.4792 H 1 noname 0.0580 52 H21 4.8833 0.5826 -2.6308 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 28 2 34 29 31 1 35 30 31 1 36 3 32 1 37 4 33 1 38 7 34 1 39 8 35 1 40 9 36 1 41 10 37 1 42 11 38 1 43 12 39 1 44 13 40 1 45 14 41 1 46 24 42 1 47 25 43 1 48 25 44 1 49 26 45 1 50 26 46 1 51 27 47 1 52 28 48 1 53 29 49 1 54 29 50 1 55 30 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1