@MOLECULE 50388109 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4453 3.9034 2.3591 O.2 1 noname -0.2838 2 C1 -1.1955 2.6923 2.1766 C.2 1 noname 0.0468 3 N1 -1.6481 1.7768 3.0442 N.3 1 noname -0.0672 4 C2 -0.4484 2.2952 1.0738 C.2 1 noname 0.0616 5 C3 -2.8488 2.0047 3.7473 C.3 1 noname 0.0043 6 N2 -0.1202 1.0166 0.7798 N.2 1 noname -0.1830 7 C4 0.0739 3.1602 0.1055 C.2 1 noname -0.0288 8 C5 -3.1364 0.8145 4.6647 C.3 1 noname -0.0273 9 C6 0.5983 1.0528 -0.3567 C.2 1 noname -0.0273 10 N3 0.7083 2.3519 -0.7551 N.3 1 noname -0.0635 11 C7 -4.4394 1.0617 5.4276 C.3 1 noname -0.0012 12 C8 1.2196 0.0192 -1.0964 C.2 1 noname 0.0828 13 C9 1.3878 2.7345 -1.8646 C.2 1 noname -0.0668 14 N4 -4.7142 -0.0756 6.3042 N.3 1 noname -0.3092 15 N5 1.8788 0.4557 -2.2194 N.2 1 noname -0.2052 16 N6 1.2979 -1.2921 -0.7313 N.3 1 noname -0.0764 17 C10 2.0120 1.7437 -2.6545 C.2 1 noname 0.0317 18 C11 -5.9592 0.1607 7.0332 C.3 1 noname -0.0136 19 C12 -4.8429 -1.2902 5.5008 C.3 1 noname -0.0136 20 C13 0.2258 -2.2000 -1.0685 C.3 1 noname 0.0282 21 C14 2.5506 -1.7170 -0.1606 C.3 1 noname 0.0282 22 C15 2.7735 2.0360 -3.8465 C.2 1 noname -0.0020 23 C16 0.7609 -3.5933 -1.5195 C.3 1 noname 0.0599 24 C17 3.1657 -2.7772 -1.1117 C.3 1 noname 0.0599 25 C18 3.3930 1.0113 -4.6249 C.2 1 noname 0.0346 26 C19 2.9935 3.3480 -4.3678 C.2 1 noname 0.0346 27 O2 2.1980 -3.6294 -1.8175 O.3 1 noname -0.3786 28 N7 4.1150 1.2791 -5.7589 N.2 1 noname -0.2289 29 N8 3.7162 3.5817 -5.4977 N.2 1 noname -0.2289 30 C20 4.2786 2.5583 -6.2014 C.2 1 noname 0.0902 31 N9 4.9832 2.8066 -7.3138 N.3 1 noname -0.0794 32 H1 -1.0990 0.9377 3.1649 H 1 noname 0.1313 33 H2 -2.6562 2.8766 4.3723 H 1 noname 0.0433 34 H3 -3.6270 2.0418 2.9849 H 1 noname 0.0433 35 H4 0.0012 4.2455 0.0357 H 1 noname 0.0820 36 H5 -3.3086 -0.0464 4.0186 H 1 noname 0.0293 37 H6 -2.3378 0.7884 5.4060 H 1 noname 0.0293 38 H7 -4.2782 1.9158 6.0854 H 1 noname 0.0430 39 H8 -5.2490 1.0809 4.6980 H 1 noname 0.0430 40 H9 1.4305 3.7953 -2.1115 H 1 noname 0.0819 41 H10 -5.7652 0.1239 8.1052 H 1 noname 0.0394 42 H11 -6.3544 1.1416 6.7690 H 1 noname 0.0394 43 H12 -6.6863 -0.6072 6.7690 H 1 noname 0.0394 44 H13 -4.9343 -2.1537 6.1597 H 1 noname 0.0394 45 H14 -5.7301 -1.2175 4.8718 H 1 noname 0.0394 46 H15 -3.9601 -1.4051 4.8718 H 1 noname 0.0394 47 H16 -0.3220 -2.3429 -0.1370 H 1 noname 0.0459 48 H17 -0.2675 -1.7428 -1.9263 H 1 noname 0.0459 49 H18 3.1944 -0.8375 -0.1644 H 1 noname 0.0459 50 H19 2.2998 -2.2049 0.7813 H 1 noname 0.0459 51 H20 0.6416 -4.2668 -0.6708 H 1 noname 0.0580 52 H21 0.2796 -3.8236 -2.4699 H 1 noname 0.0580 53 H22 3.6713 -2.2266 -1.9051 H 1 noname 0.0580 54 H23 3.7284 -3.4682 -0.4840 H 1 noname 0.0580 55 H24 3.3098 -0.0366 -4.3366 H 1 noname 0.0848 56 H25 2.5833 4.2274 -3.8713 H 1 noname 0.0848 57 H26 4.5098 2.9002 -8.2011 H 1 noname 0.1273 58 H27 5.9877 2.9002 -7.2650 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 1 11 9 12 1 12 9 10 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 2 18 14 18 1 19 14 19 1 20 15 17 1 21 16 20 1 22 16 21 1 23 17 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 22 26 1 28 23 27 1 29 24 27 1 30 25 28 1 31 26 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 3 32 1 36 5 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 11 38 1 42 11 39 1 43 13 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 26 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1