@MOLECULE 50308770 57 62 1 SMALL USER_CHARGES @ATOM 1 O1 10.9872 -3.7499 1.1769 O.2 1 noname -0.2544 2 C1 11.2492 -4.9526 0.9592 C.2 1 noname 0.1203 3 N1 12.6109 -5.3163 0.8994 N.3 1 noname -0.1231 4 N2 10.1728 -5.8197 0.7962 N.3 1 noname -0.1235 5 C2 13.5617 -4.3536 1.0677 C.2 1 noname -0.0014 6 C3 8.9285 -5.2816 0.7925 C.2 1 noname -0.0032 7 C4 14.8903 -4.8887 1.0135 C.2 1 noname -0.0005 8 C5 13.2915 -2.9266 1.2831 C.2 1 noname -0.0005 9 C6 7.9597 -6.2024 1.2867 C.2 1 noname -0.0218 10 C7 8.5924 -3.9382 0.3543 C.2 1 noname -0.0218 11 C8 15.9612 -3.9575 1.1817 C.2 1 noname 0.0047 12 C9 14.3742 -2.0393 1.4451 C.2 1 noname 0.0047 13 C10 6.6163 -5.7673 1.3524 C.2 1 noname -0.0117 14 C11 7.2679 -3.5131 0.4360 C.2 1 noname -0.0117 15 N3 15.6110 -2.6352 1.3796 N.2 1 noname -0.2542 16 C12 6.2858 -4.4318 0.9331 C.2 1 noname -0.0180 17 C13 4.9309 -3.9856 0.9897 C.2 1 noname 0.0791 18 N4 4.6399 -2.7067 0.6237 N.2 1 noname -0.2467 19 N5 3.8859 -4.7709 1.3665 N.2 1 noname -0.2310 20 C14 3.4015 -2.1632 0.5678 C.2 1 noname 0.0925 21 C15 2.6157 -4.2738 1.3663 C.2 1 noname 0.1486 22 N6 3.3262 -0.9227 0.0454 N.3 1 noname -0.0765 23 C16 2.3332 -2.9814 0.9619 C.2 1 noname 0.0333 24 N7 1.4250 -4.8206 1.6605 N.3 1 noname 0.0759 25 C17 3.3003 0.2330 0.9130 C.3 1 noname 0.0282 26 C18 3.4880 -0.8383 -1.3844 C.3 1 noname 0.0282 27 N8 1.0050 -2.8079 1.0236 N.2 1 noname -0.1446 28 N9 0.4959 -3.9253 1.4567 N.2 1 noname -0.2128 29 C19 1.1962 -6.1572 2.1021 C.3 1 noname 0.0046 30 C20 4.1981 1.3892 0.3634 C.3 1 noname 0.0599 31 C21 4.8098 -0.0593 -1.6501 C.3 1 noname 0.0599 32 C22 0.2791 -6.9401 1.1501 C.3 1 noname -0.0305 33 C23 1.7786 -7.2144 1.1452 C.3 1 noname -0.0305 34 O2 5.1210 1.0223 -0.7110 O.3 1 noname -0.3786 35 H1 12.9059 -6.2683 0.7357 H 1 noname 0.1385 36 H2 10.2918 -6.8163 0.6834 H 1 noname 0.1385 37 H3 15.0770 -5.9504 0.8524 H 1 noname 0.0655 38 H4 12.2798 -2.5230 1.3230 H 1 noname 0.0655 39 H5 8.2373 -7.2075 1.6042 H 1 noname 0.0639 40 H6 9.3375 -3.2459 -0.0376 H 1 noname 0.0639 41 H7 17.0119 -4.2466 1.1597 H 1 noname 0.0839 42 H8 14.2628 -0.9676 1.6095 H 1 noname 0.0839 43 H9 5.8492 -6.4491 1.7198 H 1 noname 0.0630 44 H10 7.0102 -2.5013 0.1231 H 1 noname 0.0630 45 H11 2.2662 0.5767 0.8896 H 1 noname 0.0459 46 H12 3.7393 -0.1109 1.8495 H 1 noname 0.0459 47 H13 3.6139 -1.8631 -1.7337 H 1 noname 0.0459 48 H14 2.6534 -0.2378 -1.7464 H 1 noname 0.0459 49 H15 1.2441 -5.9291 3.1669 H 1 noname 0.0528 50 H16 3.5280 2.1140 -0.0989 H 1 noname 0.0580 51 H17 4.8512 1.6948 1.1808 H 1 noname 0.0580 52 H18 5.6230 -0.7721 -1.5133 H 1 noname 0.0580 53 H19 4.6844 0.4476 -2.6069 H 1 noname 0.0580 54 H20 -0.3381 -7.7086 1.6155 H 1 noname 0.0287 55 H21 -0.0995 -6.3813 0.2943 H 1 noname 0.0287 56 H22 2.3257 -6.8244 0.2869 H 1 noname 0.0287 57 H23 2.0872 -8.1517 1.6082 H 1 noname 0.0287 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 29 33 1 37 30 34 1 38 31 34 1 39 32 33 1 40 3 35 1 41 4 36 1 42 7 37 1 43 8 38 1 44 9 39 1 45 10 40 1 46 11 41 1 47 12 42 1 48 13 43 1 49 14 44 1 50 25 45 1 51 25 46 1 52 26 47 1 53 26 48 1 54 29 49 1 55 30 50 1 56 30 51 1 57 31 52 1 58 31 53 1 59 32 54 1 60 32 55 1 61 33 56 1 62 33 57 1 @SUBSTRUCTURE 1 noname 1