@MOLECULE 119526 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 6.8687 2.7078 0.6551 O.3 1 noname -0.3811 2 C1 5.9908 3.6516 1.3483 C.3 1 noname 0.0492 3 C2 6.3550 1.5841 -0.1221 C.3 1 noname 0.0492 4 C3 4.4868 3.2214 1.4764 C.3 1 noname -0.0024 5 C4 4.9880 1.9133 -0.7730 C.3 1 noname -0.0024 6 C5 3.9268 2.3538 0.3059 C.3 1 noname 0.0704 7 O2 3.1201 1.2627 0.8550 O.3 1 noname -0.2326 8 C6 2.3742 0.7049 -0.1488 C.2 1 noname 0.0820 9 N1 2.9605 -0.2791 -0.8885 N.2 1 noname -0.2041 10 C7 1.0999 1.1994 -0.5044 C.2 1 noname 0.0509 11 C8 2.4156 -0.7708 -2.0228 C.2 1 noname 0.0623 12 N2 0.5364 0.6839 -1.6290 N.2 1 noname -0.2217 13 C9 1.1232 -0.2729 -2.3978 C.2 1 noname 0.0422 14 C10 3.0645 -1.7462 -2.8099 C.2 1 noname 0.0100 15 C11 0.4100 -0.7805 -3.5144 C.2 1 noname -0.0053 16 C12 2.3922 -2.2971 -3.9534 C.2 1 noname -0.0270 17 C13 1.0677 -1.7901 -4.2506 C.2 1 noname -0.0334 18 C14 3.0248 -3.3475 -4.7659 C.2 1 noname -0.0205 19 C15 2.3294 -3.9138 -5.8949 C.2 1 noname 0.0109 20 C16 4.3518 -3.8567 -4.4729 C.2 1 noname -0.0264 21 C17 2.9659 -4.9177 -6.6510 C.2 1 noname 0.0438 22 C18 5.0096 -4.8678 -5.2223 C.2 1 noname 0.0022 23 N3 2.5338 -5.5832 -7.7256 N.2 1 noname -0.2007 24 C19 4.2518 -5.3620 -6.3137 C.2 1 noname 0.0272 25 C20 3.5244 -6.4329 -8.0645 C.2 1 noname 0.1318 26 O3 4.5786 -6.3097 -7.2129 O.3 1 noname -0.3546 27 N4 3.4773 -7.2830 -9.0992 N.3 1 noname -0.0643 28 H1 6.3939 3.6913 2.3602 H 1 noname 0.0567 29 H2 6.0110 4.5410 0.7183 H 1 noname 0.0567 30 H3 7.0740 1.4426 -0.9291 H 1 noname 0.0567 31 H4 6.1866 0.7883 0.6035 H 1 noname 0.0567 32 H5 4.4407 2.5806 2.3569 H 1 noname 0.0317 33 H6 3.9145 4.1486 1.4465 H 1 noname 0.0317 34 H7 5.1599 2.7783 -1.4136 H 1 noname 0.0317 35 H8 4.6267 0.9794 -1.2036 H 1 noname 0.0317 36 H9 3.2054 2.9420 -0.2613 H 1 noname 0.0610 37 H10 0.5673 1.9560 0.0719 H 1 noname 0.0885 38 H11 4.0697 -2.0690 -2.5387 H 1 noname 0.0652 39 H12 -0.5805 -0.4178 -3.7891 H 1 noname 0.0646 40 H13 0.5207 -2.2026 -5.0984 H 1 noname 0.0629 41 H14 1.3287 -3.5850 -6.1752 H 1 noname 0.0652 42 H15 4.8977 -3.4473 -3.6229 H 1 noname 0.0630 43 H16 6.0081 -5.2324 -4.9811 H 1 noname 0.0651 44 H17 2.5857 -7.6033 -9.4493 H 1 noname 0.1278 45 H18 4.3333 -7.6033 -9.5290 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 5 6 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 13 1 16 13 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 16 17 2 21 18 19 2 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 1 26 21 24 2 27 22 24 1 28 23 25 2 29 24 26 1 30 25 27 1 31 25 26 1 32 2 28 1 33 2 29 1 34 3 30 1 35 3 31 1 36 4 32 1 37 4 33 1 38 5 34 1 39 5 35 1 40 6 36 1 41 10 37 1 42 14 38 1 43 15 39 1 44 17 40 1 45 19 41 1 46 20 42 1 47 22 43 1 48 27 44 1 49 27 45 1 @SUBSTRUCTURE 1 noname 1