@MOLECULE 141195 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.4843 0.1032 -0.1131 O.3 1 noname -0.3533 2 C1 1.8971 1.3814 -0.3254 C.2 1 noname 0.1319 3 C2 0.1493 0.1403 0.0661 C.2 1 noname 0.0336 4 N1 0.8503 2.2311 -0.2842 N.2 1 noname -0.2002 5 N2 3.1676 1.7462 -0.5450 N.3 1 noname -0.0643 6 C3 -0.2342 1.4854 -0.0436 C.2 1 noname 0.0476 7 C4 -0.7526 -0.9252 0.3203 C.2 1 noname 0.0064 8 C5 -1.5825 1.8656 0.0933 C.2 1 noname 0.0242 9 C6 -2.1130 -0.5328 0.4586 C.2 1 noname -0.0125 10 C7 -2.5530 0.8386 0.3467 C.2 1 noname -0.0094 11 C8 -3.9619 1.1624 0.4456 C.2 1 noname 0.0331 12 N3 -4.8786 0.1431 0.4656 N.2 1 noname -0.1964 13 C9 -4.4671 2.5109 0.4875 C.2 1 noname -0.0007 14 C10 -6.2085 0.3751 0.4778 C.2 1 noname 0.0669 15 C11 -5.8484 2.7835 0.4958 C.2 1 noname 0.0064 16 N4 -7.0735 -0.6410 0.4839 N.2 1 noname -0.2053 17 C12 -6.7407 1.7007 0.4640 C.2 1 noname 0.0165 18 C13 -8.4090 -0.4216 0.4527 C.2 1 noname 0.0723 19 N5 -8.0953 1.8994 0.4114 N.2 1 noname -0.2210 20 N6 -9.1248 -1.5053 0.3893 N.3 1 noname -0.0851 21 C14 -8.9770 0.8663 0.3960 C.2 1 noname 0.0293 22 C15 -9.1315 -2.3130 -0.7541 C.3 1 noname 0.0215 23 C16 -9.2967 -2.4490 1.4072 C.3 1 noname 0.0215 24 C17 -8.9344 -3.4429 0.2694 C.3 1 noname 0.0361 25 N7 -9.8222 -4.6059 0.0789 N.3 1 noname -0.2949 26 C18 -9.7653 -5.5176 1.2741 C.3 1 noname 0.0138 27 C19 -9.6118 -5.2395 -1.2729 C.3 1 noname 0.0112 28 C20 -9.8614 -7.0670 0.9869 C.3 1 noname 0.0168 29 C21 -8.7129 -6.5165 -1.2766 C.3 1 noname 0.0083 30 N8 -9.1603 -7.4978 -0.2522 N.3 1 noname -0.3116 31 C22 -9.3060 -7.8428 2.1830 C.3 1 noname -0.0485 32 H1 3.8878 1.0430 -0.6278 H 1 noname 0.1278 33 H2 3.4050 2.7244 -0.6278 H 1 noname 0.1278 34 H3 -0.4266 -1.9620 0.4027 H 1 noname 0.0651 35 H4 -1.8642 2.9150 0.0063 H 1 noname 0.0653 36 H5 -2.8469 -1.3136 0.6582 H 1 noname 0.0630 37 H6 -3.7790 3.3559 0.5139 H 1 noname 0.0646 38 H7 -6.2182 3.8084 0.5262 H 1 noname 0.0647 39 H8 -10.0493 1.0548 0.3426 H 1 noname 0.0873 40 H9 -10.1182 -2.3298 -1.2171 H 1 noname 0.0452 41 H10 -8.2459 -2.1367 -1.3646 H 1 noname 0.0452 42 H11 -8.5141 -2.3608 2.1607 H 1 noname 0.0452 43 H12 -10.3415 -2.5126 1.7113 H 1 noname 0.0452 44 H13 -8.0271 -4.0452 0.3172 H 1 noname 0.0494 45 H14 -8.7742 -5.3470 1.6945 H 1 noname 0.0446 46 H15 -10.6536 -5.2594 1.8506 H 1 noname 0.0446 47 H16 -10.6039 -5.5644 -1.5863 H 1 noname 0.0443 48 H17 -9.0760 -4.4881 -1.8529 H 1 noname 0.0443 49 H18 -10.9022 -7.3308 0.7991 H 1 noname 0.0475 50 H19 -8.8586 -7.0114 -2.2367 H 1 noname 0.0441 51 H20 -7.7137 -6.2091 -0.9680 H 1 noname 0.0441 52 H21 -8.9838 -8.4809 -0.4019 H 1 noname 0.1225 53 H22 -9.3936 -8.9128 1.9945 H 1 noname 0.0247 54 H23 -8.2572 -7.5841 2.3285 H 1 noname 0.0247 55 H24 -9.8716 -7.5841 3.0782 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 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 28 26 1 33 27 29 1 34 28 30 1 35 28 31 1 36 29 30 1 37 5 32 1 38 5 33 1 39 7 34 1 40 8 35 1 41 9 36 1 42 13 37 1 43 15 38 1 44 21 39 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 49 24 44 1 50 26 45 1 51 26 46 1 52 27 47 1 53 27 48 1 54 28 49 1 55 29 50 1 56 29 51 1 57 30 52 1 58 31 53 1 59 31 54 1 60 31 55 1 @SUBSTRUCTURE 1 noname 1