@MOLECULE 121225698 40 43 1 SMALL USER_CHARGES @ATOM 1 N1 3.6645 2.7497 -3.7400 N.2 1 noname -0.2368 2 N2 2.1330 0.3218 0.1493 N.2 1 noname -0.2368 3 C1 0.0012 1.1442 -0.1844 C.3 1 noname 0.0170 4 C2 2.0236 1.6252 -4.9298 C.3 1 noname 0.0170 5 C3 0.2016 0.6718 1.1719 C.2 1 noname -0.0206 6 C4 2.3989 2.8888 -5.5482 C.2 1 noname -0.0206 7 C5 2.8601 1.7486 -3.7461 C.2 1 noname 0.0114 8 C6 1.3272 0.8792 -0.6838 C.2 1 noname 0.0114 9 C7 1.5169 0.1737 1.2888 C.2 1 noname 0.0022 10 C8 3.4277 3.4826 -4.7837 C.2 1 noname 0.0022 11 C9 1.6512 1.3172 -1.8961 C.2 1 noname -0.0097 12 C10 2.7364 1.0346 -2.6206 C.2 1 noname -0.0097 13 C11 -0.7043 0.7035 2.2678 C.2 1 noname -0.0447 14 C12 1.8528 3.5252 -6.6977 C.2 1 noname -0.0447 15 C13 2.0232 -0.3297 2.5215 C.2 1 noname -0.0243 16 C14 3.9890 4.7499 -5.1119 C.2 1 noname -0.0243 17 C15 1.1272 -0.3024 3.6339 C.2 1 noname -0.0462 18 C16 3.4562 5.3941 -6.2756 C.2 1 noname -0.0462 19 C17 -0.2076 0.2034 3.5095 C.2 1 noname -0.0621 20 C18 2.4093 4.7944 -7.0517 C.2 1 noname -0.0621 21 C19 3.9911 6.6907 -6.6808 C.3 1 noname -0.0004 22 C20 1.5825 -0.8017 4.9281 C.3 1 noname -0.0004 23 H1 0.9739 1.6610 -4.6383 H 1 noname 0.0382 24 H2 2.1513 0.7253 -5.5315 H 1 noname 0.0382 25 H3 -0.7143 0.4976 -0.6924 H 1 noname 0.0382 26 H4 -0.3699 2.1628 -0.2980 H 1 noname 0.0382 27 H5 3.3977 0.3506 -2.3469 H 1 noname 0.0642 28 H6 1.0020 1.9345 -2.3175 H 1 noname 0.0642 29 H7 1.1028 3.0983 -7.2414 H 1 noname 0.0626 30 H8 -1.6541 1.0629 2.1723 H 1 noname 0.0626 31 H9 4.7276 5.1743 -4.5509 H 1 noname 0.0648 32 H10 2.9737 -0.6901 2.6054 H 1 noname 0.0648 33 H11 2.0543 5.2835 -7.8734 H 1 noname 0.0625 34 H12 -0.8173 0.2062 4.3272 H 1 noname 0.0625 35 H13 1.8658 -1.8500 4.8339 H 1 noname 0.0279 36 H14 0.7781 -0.7069 5.6575 H 1 noname 0.0279 37 H15 2.4434 -0.2210 5.2591 H 1 noname 0.0279 38 H16 3.8402 7.4128 -5.8784 H 1 noname 0.0279 39 H17 3.4756 7.0320 -7.5785 H 1 noname 0.0279 40 H18 5.0570 6.5953 -6.8881 H 1 noname 0.0279 @BOND 1 1 7 2 2 1 10 1 3 2 8 2 4 2 9 1 5 3 5 1 6 3 8 1 7 3 25 1 8 3 26 1 9 4 6 1 10 4 7 1 11 4 23 1 12 4 24 1 13 5 9 2 14 5 13 1 15 6 10 2 16 6 14 1 17 7 12 1 18 8 11 1 19 9 15 1 20 10 16 1 21 11 12 2 22 11 28 1 23 12 27 1 24 13 19 2 25 13 30 1 26 14 20 2 27 14 29 1 28 15 17 2 29 15 32 1 30 16 18 2 31 16 31 1 32 17 19 1 33 17 22 1 34 18 20 1 35 18 21 1 36 19 34 1 37 20 33 1 38 21 38 1 39 21 39 1 40 21 40 1 41 22 35 1 42 22 36 1 43 22 37 1 @SUBSTRUCTURE 1 noname 1