@MOLECULE DB01176 42 44 1 SMALL USER_CHARGES @ATOM 1 N1 -1.5011 -0.8537 -0.5812 N.3 1 noname -0.2897 2 C1 -0.2551 -0.6770 0.2427 C.3 1 noname 0.0603 3 C2 -1.1864 -0.7375 -2.0505 C.3 1 noname 0.0120 4 C3 -2.3912 -1.9956 -0.1638 C.3 1 noname 0.0120 5 C4 -0.5769 -0.4539 1.6690 C.2 1 noname -0.0454 6 C5 0.5861 -1.8632 0.1134 C.2 1 noname -0.0454 7 C6 -1.8988 -1.7494 -3.0237 C.3 1 noname 0.0108 8 C7 -2.1147 -3.3163 -0.9372 C.3 1 noname 0.0108 9 C8 -0.8228 0.8834 2.1002 C.2 1 noname -0.0510 10 C9 -0.7746 -1.5851 2.5357 C.2 1 noname -0.0510 11 C10 1.8734 -1.7499 -0.3987 C.2 1 noname -0.0510 12 C11 0.0998 -3.1059 0.5023 C.2 1 noname -0.0510 13 N2 -2.2070 -3.0927 -2.4197 N.3 1 noname -0.3037 14 C12 -1.3591 1.1092 3.4074 C.2 1 noname -0.0589 15 C13 -1.3219 -1.3691 3.8373 C.2 1 noname -0.0589 16 C14 2.6743 -2.8793 -0.5218 C.2 1 noname -0.0589 17 C15 0.9006 -4.2353 0.3792 C.2 1 noname -0.0589 18 C16 -1.4447 -4.1271 -3.1169 C.3 1 noname -0.0132 19 C17 -1.6241 -0.0298 4.2483 C.2 1 noname -0.0612 20 C18 2.1879 -4.1220 -0.1328 C.2 1 noname -0.0612 21 H1 0.2979 0.1906 -0.1173 H 1 noname 0.0569 22 H2 -1.5537 0.2515 -2.3245 H 1 noname 0.0444 23 H3 -0.1212 -0.9600 -2.1135 H 1 noname 0.0444 24 H4 -2.1397 -2.1894 0.8790 H 1 noname 0.0444 25 H5 -3.4011 -1.6856 -0.4323 H 1 noname 0.0444 26 H6 -2.8730 -1.3203 -3.2581 H 1 noname 0.0443 27 H7 -1.1897 -1.9611 -3.8240 H 1 noname 0.0443 28 H8 -1.0787 -3.5925 -0.7409 H 1 noname 0.0443 29 H9 -2.9196 -4.0082 -0.6890 H 1 noname 0.0443 30 H10 -0.6035 1.7220 1.4393 H 1 noname 0.0626 31 H11 -0.5133 -2.5921 2.2106 H 1 noname 0.0626 32 H12 2.2548 -0.7755 -0.7037 H 1 noname 0.0626 33 H13 -0.9097 -3.1948 0.9039 H 1 noname 0.0626 34 H14 -1.5607 2.1229 3.7536 H 1 noname 0.0622 35 H15 -1.5055 -2.2111 4.5048 H 1 noname 0.0622 36 H16 3.6837 -2.7905 -0.9234 H 1 noname 0.0622 37 H17 0.5193 -5.2098 0.6842 H 1 noname 0.0622 38 H18 -0.9644 -4.7787 -2.3870 H 1 noname 0.0394 39 H19 -2.1170 -4.7149 -3.7419 H 1 noname 0.0394 40 H20 -0.6842 -3.6589 -3.7419 H 1 noname 0.0394 41 H21 -2.0692 0.1275 5.2308 H 1 noname 0.0622 42 H22 2.8160 -5.0076 -0.2294 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 2 11 6 12 1 12 7 13 1 13 8 13 1 14 9 14 1 15 10 15 2 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 15 19 1 21 16 20 2 22 17 20 1 23 2 21 1 24 3 22 1 25 3 23 1 26 4 24 1 27 4 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 20 42 1 @SUBSTRUCTURE 1 noname 1