@MOLECULE 111702 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 -3.6476 0.2905 3.9028 O.2 1 noname -0.2951 2 C1 -3.1060 -0.3614 4.8215 C.2 1 noname 0.0427 3 N1 -2.8831 0.1244 6.1953 N.3 1 noname -0.0683 4 C2 -2.5701 -1.7892 4.6969 C.3 1 noname 0.0243 5 C3 -2.7697 1.6108 6.1785 C.3 1 noname 0.0186 6 C4 -3.6296 -0.6027 7.2878 C.3 1 noname 0.0186 7 C5 -2.1332 -2.1563 3.3087 C.3 1 noname -0.0307 8 C6 -2.9284 2.2946 7.5645 C.3 1 noname 0.0113 9 C7 -4.4013 0.2738 8.3002 C.3 1 noname 0.0113 10 C8 -0.6617 -1.6379 3.1428 C.3 1 noname -0.0366 11 C9 -2.4003 -3.6944 3.3502 C.3 1 noname -0.0366 12 N2 -3.7788 1.5989 8.5795 N.3 1 noname -0.3037 13 C10 0.2597 -2.5907 2.3504 C.3 1 noname 0.0048 14 C11 -1.1610 -4.5746 3.0648 C.3 1 noname 0.0048 15 C12 -4.7987 2.5215 9.0756 C.3 1 noname -0.0132 16 N3 -0.3682 -3.8643 2.0986 N.3 1 noname -0.0900 17 C13 -0.3289 -4.3602 0.8612 C.2 1 noname 0.0559 18 N4 -1.4394 -4.2078 0.0670 N.2 1 noname -0.2414 19 C14 0.8210 -5.0765 0.4413 C.2 1 noname 0.0211 20 C15 -1.4905 -4.8014 -1.1551 C.2 1 noname 0.0406 21 C16 1.9044 -5.1902 1.1617 C.1 1 noname -0.0116 22 C17 0.7279 -5.6931 -0.8184 C.2 1 noname 0.0305 23 N5 -0.4128 -5.5392 -1.5560 N.2 1 noname -0.2628 24 C18 2.8758 -5.2774 1.8271 C.1 1 noname -0.0264 25 C19 1.8378 -6.4895 -1.3337 C.3 1 noname 0.0410 26 C20 3.9285 -5.3676 2.5449 C.2 1 noname -0.0258 27 C21 4.4491 -4.2027 3.1835 C.2 1 noname 0.0130 28 C22 4.5746 -6.6314 2.7011 C.2 1 noname -0.0243 29 N6 5.5886 -4.3522 3.9473 N.2 1 noname -0.2633 30 C23 5.7535 -6.7564 3.4981 C.2 1 noname -0.0315 31 C24 6.2352 -5.5619 4.1165 C.2 1 noname 0.0173 32 N7 7.3374 -5.6156 4.8767 N.3 1 noname -0.1209 33 H1 -1.6668 -1.8290 5.3057 H 1 noname 0.0364 34 H2 -3.4082 -2.4490 4.9216 H 1 noname 0.0364 35 H3 -1.7484 1.8083 5.8529 H 1 noname 0.0449 36 H4 -3.6100 1.9472 5.5712 H 1 noname 0.0449 37 H5 -4.3873 -1.1865 6.7652 H 1 noname 0.0449 38 H6 -2.8548 -1.1074 7.8649 H 1 noname 0.0449 39 H7 -2.6509 -1.7162 2.4564 H 1 noname 0.0308 40 H8 -1.9328 2.3031 8.0082 H 1 noname 0.0443 41 H9 -3.4488 3.2335 7.3756 H 1 noname 0.0443 42 H10 -5.3601 0.5061 7.8366 H 1 noname 0.0443 43 H11 -4.3704 -0.2570 9.2517 H 1 noname 0.0443 44 H12 -0.7274 -0.7310 2.5417 H 1 noname 0.0283 45 H13 -0.2414 -1.5965 4.1476 H 1 noname 0.0283 46 H14 -2.6856 -3.9189 4.3780 H 1 noname 0.0283 47 H15 -3.0948 -3.8976 2.5351 H 1 noname 0.0283 48 H16 0.4130 -2.1525 1.3642 H 1 noname 0.0435 49 H17 1.1164 -2.8196 2.9842 H 1 noname 0.0435 50 H18 -0.5583 -4.6297 3.9714 H 1 noname 0.0435 51 H19 -1.4912 -5.4899 2.5735 H 1 noname 0.0435 52 H20 -4.7935 2.5169 10.1655 H 1 noname 0.0394 53 H21 -4.5844 3.5278 8.7155 H 1 noname 0.0394 54 H22 -5.7785 2.2078 8.7155 H 1 noname 0.0394 55 H23 -2.3673 -4.6895 -1.7929 H 1 noname 0.1062 56 H24 2.4087 -6.8991 -0.5004 H 1 noname 0.0296 57 H25 1.4478 -7.3050 -1.9427 H 1 noname 0.0296 58 H26 2.4855 -5.8588 -1.9427 H 1 noname 0.0296 59 H27 3.9864 -3.2202 3.0899 H 1 noname 0.0853 60 H28 4.1632 -7.5110 2.2060 H 1 noname 0.0637 61 H29 6.2590 -7.7133 3.6278 H 1 noname 0.0656 62 H30 7.7103 -6.5095 5.1632 H 1 noname 0.1257 63 H31 7.7954 -4.7622 5.1632 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 1 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 2 25 21 24 3 26 22 25 1 27 22 23 1 28 24 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 4 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 7 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 11 46 1 50 11 47 1 51 13 48 1 52 13 49 1 53 14 50 1 54 14 51 1 55 15 52 1 56 15 53 1 57 15 54 1 58 20 55 1 59 25 56 1 60 25 57 1 61 25 58 1 62 27 59 1 63 28 60 1 64 30 61 1 65 32 62 1 66 32 63 1 @SUBSTRUCTURE 1 noname 1