@MOLECULE 120867 39 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.2676 -0.1723 -0.0348 O.3 1 noname -0.3546 2 C1 1.7100 1.1111 -0.1198 C.2 1 noname 0.1318 3 C2 -0.0597 -0.1154 0.1002 C.2 1 noname 0.0272 4 N1 0.7008 1.9979 -0.0456 N.2 1 noname -0.2007 5 N2 2.9982 1.4520 -0.2607 N.3 1 noname -0.0643 6 C3 -0.3946 1.2465 0.0804 C.2 1 noname 0.0438 7 C4 -0.9547 -1.2017 0.2265 C.2 1 noname 0.0022 8 C5 -1.7346 1.6438 0.1659 C.2 1 noname 0.0108 9 C6 -2.2934 -0.7710 0.2962 C.2 1 noname -0.0264 10 C7 -2.7346 0.6147 0.2553 C.2 1 noname -0.0205 11 C8 -4.1412 0.9789 0.2927 C.2 1 noname -0.0291 12 C9 -5.1192 -0.0587 0.3856 C.2 1 noname 0.0071 13 C10 -4.5879 2.3538 0.2389 C.2 1 noname -0.0353 14 C11 -6.4525 0.3097 0.4263 C.2 1 noname 0.0609 15 C12 -5.9297 2.7653 0.2767 C.2 1 noname -0.0042 16 N3 -7.4128 -0.6252 0.5205 N.2 1 noname -0.2234 17 C13 -6.8375 1.6922 0.3719 C.2 1 noname 0.0552 18 C14 -8.7337 -0.2893 0.5508 C.2 1 noname 0.0397 19 N4 -8.1403 2.0220 0.4016 N.2 1 noname -0.2294 20 C15 -9.6691 -1.3379 0.6525 C.2 1 noname 0.0054 21 C16 -9.1159 1.0857 0.4800 C.2 1 noname 0.0297 22 C17 -9.3996 -2.6195 0.0775 C.2 1 noname 0.0238 23 C18 -10.9211 -1.1479 1.3234 C.2 1 noname -0.0141 24 N5 -10.3707 -3.5818 0.1898 N.2 1 noname -0.2461 25 C19 -11.9235 -2.1425 1.4214 C.2 1 noname -0.0182 26 C20 -11.5802 -3.3751 0.8170 C.2 1 noname 0.0053 27 H1 3.7074 0.7349 -0.3139 H 1 noname 0.1278 28 H2 3.2599 2.4261 -0.3139 H 1 noname 0.1278 29 H3 -0.6489 -2.2472 0.2654 H 1 noname 0.0651 30 H4 -1.9874 2.7040 0.1630 H 1 noname 0.0652 31 H5 -3.0372 -1.5625 0.3880 H 1 noname 0.0630 32 H6 -4.8524 -1.1148 0.4247 H 1 noname 0.0652 33 H7 -3.8477 3.1503 0.1631 H 1 noname 0.0629 34 H8 -6.2353 3.8108 0.2363 H 1 noname 0.0646 35 H9 -10.1531 1.4208 0.4859 H 1 noname 0.0862 36 H10 -8.4693 -2.8588 -0.4377 H 1 noname 0.0846 37 H11 -11.1243 -0.1838 1.7896 H 1 noname 0.0630 38 H12 -12.8782 -1.9738 1.9196 H 1 noname 0.0638 39 H13 -12.2832 -4.2079 0.8355 H 1 noname 0.0839 @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 2 26 20 23 1 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 5 27 1 32 5 28 1 33 7 29 1 34 8 30 1 35 9 31 1 36 12 32 1 37 13 33 1 38 15 34 1 39 21 35 1 40 22 36 1 41 23 37 1 42 25 38 1 43 26 39 1 @SUBSTRUCTURE 1 noname 1