@MOLECULE 136792 49 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.5631 0.1326 -0.0181 O.3 1 noname -0.3546 2 C1 1.9365 1.4381 0.0951 C.2 1 noname 0.1318 3 C2 0.2106 0.0950 0.0426 C.2 1 noname 0.0272 4 N1 0.8485 2.2257 0.2292 N.2 1 noname -0.2007 5 N2 3.2024 1.8772 0.0759 N.3 1 noname -0.0643 6 C3 -0.2107 1.4200 0.2025 C.2 1 noname 0.0438 7 C4 -0.6797 -1.0116 -0.0246 C.2 1 noname 0.0022 8 C5 -1.5704 1.7416 0.3051 C.2 1 noname 0.0109 9 C6 -2.0570 -0.6741 0.0811 C.2 1 noname -0.0264 10 C7 -2.5548 0.6911 0.2374 C.2 1 noname -0.0205 11 C8 -3.9780 1.0687 0.2987 C.2 1 noname -0.0269 12 C9 -4.9714 0.0488 0.1906 C.2 1 noname 0.0070 13 C10 -4.4647 2.4327 0.4303 C.2 1 noname -0.0360 14 C11 -6.3196 0.3982 0.2113 C.2 1 noname 0.0591 15 C12 -5.8407 2.8042 0.4795 C.2 1 noname -0.0091 16 N3 -7.2033 -0.5849 0.0699 N.2 1 noname -0.2420 17 C13 -6.7866 1.7404 0.3794 C.2 1 noname 0.0173 18 C14 -8.5452 -0.3915 0.1300 C.2 1 noname 0.0496 19 N4 -8.1531 1.9189 0.4138 N.2 1 noname -0.2343 20 N5 -9.1760 -1.5745 0.0787 N.3 1 noname -0.0885 21 C15 -9.0876 0.9093 0.2984 C.2 1 noname 0.0118 22 C16 -8.9955 -2.5799 1.0691 C.3 1 noname 0.0249 23 C17 -9.5473 -2.3378 -1.0492 C.3 1 noname 0.0249 24 C18 -9.1839 -3.5270 -0.1211 C.3 1 noname -0.0329 25 N6 -10.1146 -4.5523 0.1810 N.3 1 noname -0.0468 26 C19 -9.6733 -5.8077 0.2296 C.2 1 noname -0.0465 27 C20 -11.4459 -4.5357 0.4455 C.2 1 noname -0.0847 28 N7 -10.6962 -6.6163 0.5326 N.2 1 noname -0.2522 29 C21 -8.2972 -6.2332 -0.0090 C.3 1 noname 0.0419 30 C22 -11.7935 -5.8624 0.6815 C.2 1 noname 0.0030 31 H1 3.9661 1.2162 0.0687 H 1 noname 0.1278 32 H2 3.3928 2.8690 0.0687 H 1 noname 0.1278 33 H3 -0.3335 -2.0378 -0.1474 H 1 noname 0.0651 34 H4 -1.8558 2.7856 0.4347 H 1 noname 0.0652 35 H5 -2.7653 -1.5016 0.0403 H 1 noname 0.0630 36 H6 -4.6990 -1.0020 0.0919 H 1 noname 0.0652 37 H7 -3.7387 3.2429 0.4975 H 1 noname 0.0629 38 H8 -6.1521 3.8432 0.5875 H 1 noname 0.0646 39 H9 -10.1564 1.1199 0.3367 H 1 noname 0.0873 40 H10 -7.9739 -2.5819 1.4492 H 1 noname 0.0455 41 H11 -9.8353 -2.6065 1.7634 H 1 noname 0.0455 42 H12 -10.6177 -2.2618 -1.2406 H 1 noname 0.0455 43 H13 -8.8370 -2.2051 -1.8652 H 1 noname 0.0455 44 H14 -8.4604 -4.2539 -0.4902 H 1 noname 0.0536 45 H15 -12.0899 -3.6565 0.4641 H 1 noname 0.0808 46 H16 -7.7943 -6.3887 0.9455 H 1 noname 0.0309 47 H17 -8.2978 -7.1645 -0.5752 H 1 noname 0.0309 48 H18 -7.7720 -5.4640 -0.5752 H 1 noname 0.0309 49 H19 -12.7771 -6.2523 0.9436 H 1 noname 0.0853 @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 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 26 28 2 33 26 29 1 34 27 30 2 35 28 30 1 36 5 31 1 37 5 32 1 38 7 33 1 39 8 34 1 40 9 35 1 41 12 36 1 42 13 37 1 43 15 38 1 44 21 39 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 49 24 44 1 50 27 45 1 51 29 46 1 52 29 47 1 53 29 48 1 54 30 49 1 @SUBSTRUCTURE 1 noname 1