@MOLECULE 142985 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.5060 0.1993 -0.2054 O.3 1 noname -0.3533 2 C1 1.9058 1.4900 -0.3586 C.2 1 noname 0.1319 3 C2 0.1738 0.2161 -0.0038 C.2 1 noname 0.0336 4 N1 0.8534 2.3278 -0.2579 N.2 1 noname -0.2002 5 N2 3.1699 1.8761 -0.5790 N.3 1 noname -0.0643 6 C3 -0.2215 1.5618 -0.0388 C.2 1 noname 0.0476 7 C4 -0.7159 -0.8684 0.2097 C.2 1 noname 0.0064 8 C5 -1.5702 1.9233 0.1381 C.2 1 noname 0.0242 9 C6 -2.0768 -0.4949 0.3889 C.2 1 noname -0.0125 10 C7 -2.5288 0.8767 0.3538 C.2 1 noname -0.0094 11 C8 -3.9384 1.1834 0.4909 C.2 1 noname 0.0331 12 N3 -4.8470 0.1567 0.4732 N.2 1 noname -0.1964 13 C9 -4.4529 2.5237 0.6093 C.2 1 noname -0.0007 14 C10 -6.1782 0.3767 0.5178 C.2 1 noname 0.0669 15 C11 -5.8360 2.7840 0.6530 C.2 1 noname 0.0064 16 N4 -7.0353 -0.6455 0.4855 N.2 1 noname -0.2053 17 C12 -6.7205 1.6969 0.5798 C.2 1 noname 0.0165 18 C13 -8.3728 -0.4360 0.4862 C.2 1 noname 0.0723 19 N5 -8.0772 1.8867 0.5584 N.2 1 noname -0.2210 20 N6 -9.0813 -1.5210 0.3788 N.3 1 noname -0.0851 21 C14 -8.9513 0.8484 0.5040 C.2 1 noname 0.0293 22 C15 -9.1001 -2.2695 -0.8041 C.3 1 noname 0.0215 23 C16 -9.2299 -2.5166 1.3497 C.3 1 noname 0.0215 24 C17 -8.8782 -3.4483 0.1573 C.3 1 noname 0.0361 25 N7 -9.7602 -4.6075 -0.0785 N.3 1 noname -0.2952 26 C18 -9.6775 -5.5782 1.0677 C.3 1 noname 0.0115 27 C19 -9.5666 -5.1696 -1.4639 C.3 1 noname 0.0115 28 C20 -9.7664 -7.1118 0.7034 C.3 1 noname 0.0112 29 C21 -8.6582 -6.4373 -1.5466 C.3 1 noname 0.0112 30 N8 -9.0819 -7.4731 -0.5668 N.3 1 noname -0.2984 31 C22 -7.9565 -8.3606 -0.2786 C.3 1 noname 0.0216 32 C23 -8.4700 -9.6305 0.4032 C.3 1 noname 0.0559 33 O2 -7.3769 -10.4925 0.6831 O.3 1 noname -0.3949 34 H1 3.9017 1.1850 -0.6621 H 1 noname 0.1278 35 H2 3.3908 2.8581 -0.6621 H 1 noname 0.1278 36 H3 -0.3809 -1.9053 0.2341 H 1 noname 0.0651 37 H4 -1.8611 2.9734 0.1091 H 1 noname 0.0653 38 H5 -2.8015 -1.2909 0.5598 H 1 noname 0.0630 39 H6 -3.7709 3.3720 0.6681 H 1 noname 0.0646 40 H7 -6.2130 3.8029 0.7413 H 1 noname 0.0647 41 H8 -10.0256 1.0305 0.4769 H 1 noname 0.0873 42 H9 -10.0938 -2.2709 -1.2520 H 1 noname 0.0452 43 H10 -8.2257 -2.0550 -1.4185 H 1 noname 0.0452 44 H11 -8.4361 -2.4603 2.0946 H 1 noname 0.0452 45 H12 -10.2692 -2.6042 1.6664 H 1 noname 0.0452 46 H13 -7.9658 -4.0447 0.1602 H 1 noname 0.0494 47 H14 -8.6811 -5.4210 1.4808 H 1 noname 0.0444 48 H15 -10.5584 -5.3571 1.6703 H 1 noname 0.0444 49 H16 -10.5611 -5.4865 -1.7780 H 1 noname 0.0444 50 H17 -9.0457 -4.3853 -2.0131 H 1 noname 0.0444 51 H18 -9.2193 -7.6535 1.4750 H 1 noname 0.0443 52 H19 -10.8180 -7.3345 0.5228 H 1 noname 0.0443 53 H20 -8.8155 -6.8840 -2.5284 H 1 noname 0.0443 54 H21 -7.6566 -6.1377 -1.2383 H 1 noname 0.0443 55 H22 -7.5467 -8.6498 -1.2463 H 1 noname 0.0454 56 H23 -7.3327 -7.8304 0.4410 H 1 noname 0.0454 57 H24 -8.8764 -9.3511 1.3752 H 1 noname 0.0576 58 H25 -9.0904 -10.1704 -0.3121 H 1 noname 0.0576 59 H26 -7.2707 -10.5763 1.6336 H 1 noname 0.2100 @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 26 28 1 33 27 29 1 34 28 30 1 35 29 30 1 36 30 31 1 37 31 32 1 38 32 33 1 39 5 34 1 40 5 35 1 41 7 36 1 42 8 37 1 43 9 38 1 44 13 39 1 45 15 40 1 46 21 41 1 47 22 42 1 48 22 43 1 49 23 44 1 50 23 45 1 51 24 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 31 55 1 61 31 56 1 62 32 57 1 63 32 58 1 64 33 59 1 @SUBSTRUCTURE 1 noname 1