@MOLECULE 50389068 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 5.9656 4.0060 1.8123 O.2 1 noname -0.2904 2 C1 6.1528 2.7934 1.5734 C.2 1 noname 0.0582 3 N1 7.1133 2.4112 0.6673 N.3 1 noname 0.0397 4 C2 5.3759 1.8128 2.2359 C.2 1 noname 0.0684 5 C3 7.3593 1.1006 0.3454 C.2 1 noname -0.0088 6 C4 5.6671 0.4627 1.8800 C.2 1 noname -0.0240 7 N2 6.6200 0.1527 0.9538 N.2 1 noname -0.2272 8 C5 8.3637 0.5946 -0.5887 C.3 1 noname 0.0571 9 N3 5.1404 -0.6279 2.4828 N.3 1 noname -0.1067 10 C6 7.7241 -0.1330 -1.7213 C.2 1 noname -0.0295 11 C7 3.9075 -1.2312 2.0276 C.3 1 noname 0.0281 12 C8 6.0116 -1.3195 3.3986 C.3 1 noname 0.0281 13 N4 7.0795 -1.3099 -1.5488 N.2 1 noname -0.2243 14 N5 7.6706 0.2562 -3.0207 N.3 1 noname -0.0258 15 C9 3.9306 -2.8154 2.0132 C.3 1 noname 0.0599 16 C10 6.3638 -2.7367 2.8316 C.3 1 noname 0.0599 17 C11 6.5817 -1.6636 -2.7433 C.2 1 noname 0.0112 18 C12 6.9448 -0.6743 -3.6854 C.2 1 noname -0.0523 19 C13 8.2677 1.4377 -3.5869 C.3 1 noname -0.0130 20 O2 5.2553 -3.4376 2.1722 O.3 1 noname -0.3786 21 C14 5.8205 -2.8177 -3.0796 C.2 1 noname -0.0105 22 C15 6.5421 -0.7954 -5.0591 C.2 1 noname -0.0323 23 C16 7.3170 2.5437 -3.5191 C.2 1 noname -0.0487 24 C17 5.4322 -2.9387 -4.4496 C.2 1 noname -0.0439 25 C18 5.7841 -1.9481 -5.4189 C.2 1 noname -0.0473 26 C19 7.6393 3.6947 -2.8096 C.2 1 noname -0.0586 27 C20 6.0896 2.4457 -4.1641 C.2 1 noname -0.0586 28 C21 6.7342 4.7477 -2.7450 C.2 1 noname -0.0607 29 C22 5.1845 3.4987 -4.0995 C.2 1 noname -0.0607 30 C23 5.5068 4.6497 -3.3900 C.2 1 noname -0.0677 31 H1 7.6645 3.1275 0.2166 H 1 noname 0.1386 32 H2 4.6106 2.0775 2.9655 H 1 noname 0.0708 33 H3 8.8504 1.4725 -1.0136 H 1 noname 0.0423 34 H4 8.9495 -0.1386 -0.0344 H 1 noname 0.0423 35 H5 3.1721 -0.9206 2.7698 H 1 noname 0.0459 36 H6 3.8150 -0.8951 0.9948 H 1 noname 0.0459 37 H7 6.9267 -0.7278 3.4248 H 1 noname 0.0459 38 H8 5.4235 -1.4541 4.3063 H 1 noname 0.0459 39 H9 3.3776 -3.1477 2.8918 H 1 noname 0.0580 40 H10 3.6120 -3.1273 1.0186 H 1 noname 0.0580 41 H11 7.0959 -2.5860 2.0382 H 1 noname 0.0580 42 H12 6.6089 -3.3665 3.6868 H 1 noname 0.0580 43 H13 9.1079 1.6994 -2.9438 H 1 noname 0.0523 44 H14 8.4350 1.2252 -4.6428 H 1 noname 0.0523 45 H15 5.5511 -3.5644 -2.3326 H 1 noname 0.0645 46 H16 6.8020 -0.0404 -5.8010 H 1 noname 0.0643 47 H17 4.8534 -3.8077 -4.7628 H 1 noname 0.0623 48 H18 5.4678 -2.0744 -6.4543 H 1 noname 0.0623 49 H19 8.6018 3.7716 -2.3038 H 1 noname 0.0626 50 H20 5.8368 1.5431 -4.7205 H 1 noname 0.0626 51 H21 6.9870 5.6503 -2.1886 H 1 noname 0.0622 52 H22 4.2220 3.4218 -4.6053 H 1 noname 0.0622 53 H23 4.7971 5.4754 -3.3394 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 20 1 22 17 21 1 23 17 18 2 24 18 22 1 25 19 23 1 26 21 24 2 27 22 25 2 28 23 26 2 29 23 27 1 30 24 25 1 31 26 28 1 32 27 29 2 33 28 30 2 34 29 30 1 35 3 31 1 36 4 32 1 37 8 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 19 44 1 49 21 45 1 50 22 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1