@MOLECULE 141977 46 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.0899 -1.6864 0.7067 O.3 1 noname -0.3780 2 C1 0.5233 -0.4397 1.2388 C.3 1 noname 0.0628 3 C2 2.2780 -1.5163 -0.1346 C.3 1 noname 0.0628 4 C3 0.3829 0.6528 0.0963 C.3 1 noname 0.0398 5 C4 1.9984 -0.4137 -1.2355 C.3 1 noname 0.0398 6 N1 1.6222 0.8612 -0.6235 N.3 1 noname -0.0800 7 C5 -0.4194 0.0927 -1.1093 C.3 1 noname -0.0333 8 C6 0.6466 -0.6590 -1.9737 C.3 1 noname -0.0333 9 C7 1.9953 2.1550 -1.0601 C.2 1 noname 0.0728 10 N2 2.1821 3.2868 -0.2763 N.2 1 noname -0.2045 11 C8 1.9696 2.3654 -2.4652 C.2 1 noname 0.0300 12 C9 2.3045 4.5731 -0.7685 C.2 1 noname 0.0671 13 N3 2.0355 3.6211 -2.9671 N.2 1 noname -0.2208 14 N4 2.5337 5.7204 -0.0588 N.2 1 noname -0.1964 15 C10 2.1738 4.7156 -2.1826 C.2 1 noname 0.0170 16 C11 2.6331 6.9659 -0.6573 C.2 1 noname 0.0331 17 C12 2.2296 5.9645 -2.8213 C.2 1 noname 0.0065 18 C13 2.9018 8.1061 0.1481 C.2 1 noname -0.0094 19 C14 2.4760 7.1008 -2.0600 C.2 1 noname -0.0007 20 C15 3.6802 7.9346 1.3494 C.2 1 noname 0.0242 21 C16 2.3929 9.4082 -0.2380 C.2 1 noname -0.0125 22 C17 3.9156 9.0983 2.1115 C.2 1 noname 0.0476 23 C18 2.6491 10.5668 0.5387 C.2 1 noname 0.0064 24 N5 4.5859 9.2654 3.2528 N.2 1 noname -0.2002 25 C19 3.4147 10.3568 1.7096 C.2 1 noname 0.0336 26 C20 4.5210 10.5680 3.5725 C.2 1 noname 0.1319 27 O2 3.8104 11.2516 2.6432 O.3 1 noname -0.3533 28 N6 5.0813 11.1158 4.6596 N.3 1 noname -0.0643 29 H1 -0.4801 -0.7043 1.5724 H 1 noname 0.0583 30 H2 1.2589 -0.0783 1.9573 H 1 noname 0.0583 31 H3 3.0529 -1.1386 0.5325 H 1 noname 0.0583 32 H4 2.4131 -2.4722 -0.6407 H 1 noname 0.0583 33 H5 0.0215 1.5569 0.5864 H 1 noname 0.0495 34 H6 2.9019 -0.3680 -1.8435 H 1 noname 0.0495 35 H7 -1.1222 -0.6466 -0.7251 H 1 noname 0.0284 36 H8 -0.7835 0.9414 -1.6883 H 1 noname 0.0284 37 H9 0.7021 -0.1617 -2.9421 H 1 noname 0.0284 38 H10 0.4279 -1.7255 -1.9203 H 1 noname 0.0284 39 H11 1.8975 1.5425 -3.1764 H 1 noname 0.0873 40 H12 2.0831 6.0512 -3.8980 H 1 noname 0.0647 41 H13 2.5442 8.0720 -2.5500 H 1 noname 0.0646 42 H14 4.0731 6.9688 1.6672 H 1 noname 0.0653 43 H15 1.7970 9.5200 -1.1438 H 1 noname 0.0630 44 H16 2.2820 11.5530 0.2545 H 1 noname 0.0651 45 H17 6.0699 11.3222 4.6685 H 1 noname 0.1278 46 H18 4.5149 11.3222 5.4700 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 6 1 9 6 9 1 10 7 8 1 11 9 10 2 12 9 11 1 13 10 12 1 14 11 13 2 15 12 14 2 16 12 15 1 17 13 15 1 18 14 16 1 19 15 17 2 20 16 18 1 21 16 19 2 22 17 19 1 23 18 20 2 24 18 21 1 25 20 22 1 26 21 23 2 27 22 24 1 28 22 25 2 29 23 25 1 30 24 26 2 31 25 27 1 32 26 28 1 33 26 27 1 34 2 29 1 35 2 30 1 36 3 31 1 37 3 32 1 38 4 33 1 39 5 34 1 40 7 35 1 41 7 36 1 42 8 37 1 43 8 38 1 44 11 39 1 45 17 40 1 46 19 41 1 47 20 42 1 48 21 43 1 49 23 44 1 50 28 45 1 51 28 46 1 @SUBSTRUCTURE 1 noname 1