@MOLECULE 126951 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 8.5737 4.9191 -0.3503 O.3 1 noname -0.3786 2 C1 8.4234 3.5899 -0.9413 C.3 1 noname 0.0595 3 C2 7.4469 5.8374 -0.1941 C.3 1 noname 0.0595 4 C3 7.0207 2.9546 -0.7150 C.3 1 noname 0.0222 5 C4 6.1702 5.4208 -0.9630 C.3 1 noname 0.0222 6 N1 5.8914 3.9530 -0.7642 N.3 1 noname -0.2956 7 C5 4.7647 3.5924 0.1404 C.3 1 noname 0.0123 8 C6 4.9907 3.8242 1.6934 C.3 1 noname -0.0242 9 C7 3.3896 4.0701 -0.4503 C.3 1 noname -0.0242 10 C8 4.1623 4.9900 2.3296 C.3 1 noname 0.0060 11 C9 2.8856 5.3808 0.2261 C.3 1 noname 0.0060 12 N2 2.8953 5.1417 1.6489 N.3 1 noname -0.0910 13 C10 1.7128 4.8481 2.2361 C.2 1 noname 0.0495 14 N3 1.2161 3.6163 1.9327 N.2 1 noname -0.2423 15 C11 0.9474 5.7350 3.0320 C.2 1 noname 0.0115 16 C12 -0.0021 3.2181 2.3293 C.2 1 noname 0.0591 17 N4 -0.2790 5.3106 3.4302 N.2 1 noname -0.2344 18 C13 -0.8085 4.1057 3.1124 C.2 1 noname 0.0169 19 C14 -0.4785 1.9596 1.9500 C.2 1 noname 0.0069 20 C15 -2.1124 3.7888 3.5527 C.2 1 noname -0.0091 21 C16 -1.8002 1.5716 2.3581 C.2 1 noname -0.0269 22 C17 -2.5719 2.5166 3.1546 C.2 1 noname -0.0360 23 C18 -2.3425 0.2767 1.9828 C.2 1 noname -0.0205 24 C19 -3.6660 -0.0907 2.4018 C.2 1 noname 0.0109 25 C20 -1.5780 -0.6632 1.1907 C.2 1 noname -0.0264 26 C21 -4.1453 -1.3521 2.0159 C.2 1 noname 0.0438 27 C22 -2.0352 -1.9341 0.7903 C.2 1 noname 0.0022 28 N5 -5.3304 -1.9129 2.2812 N.2 1 noname -0.2007 29 C23 -3.3428 -2.2068 1.2481 C.2 1 noname 0.0272 30 C24 -5.2726 -3.1237 1.6782 C.2 1 noname 0.1318 31 O2 -4.0766 -3.3097 1.0522 O.3 1 noname -0.3546 32 N6 -6.2648 -4.0243 1.6949 N.3 1 noname -0.0643 33 H1 8.5308 3.7520 -2.0138 H 1 noname 0.0579 34 H2 9.1442 2.9692 -0.4090 H 1 noname 0.0579 35 H3 7.2031 5.7950 0.8675 H 1 noname 0.0579 36 H4 7.7907 6.7720 -0.6373 H 1 noname 0.0579 37 H5 6.8465 2.2820 -1.5549 H 1 noname 0.0454 38 H6 7.0173 2.5667 0.3036 H 1 noname 0.0454 39 H7 5.3349 5.9518 -0.5065 H 1 noname 0.0454 40 H8 6.3815 5.5473 -2.0249 H 1 noname 0.0454 41 H9 4.7875 2.5042 0.0817 H 1 noname 0.0468 42 H10 4.6320 2.9187 2.1826 H 1 noname 0.0296 43 H11 6.0334 4.1241 1.7987 H 1 noname 0.0296 44 H12 3.5745 4.3212 -1.4947 H 1 noname 0.0296 45 H13 2.6617 3.2998 -0.1956 H 1 noname 0.0296 46 H14 3.9051 4.7016 3.3488 H 1 noname 0.0435 47 H15 4.6976 5.9215 2.1455 H 1 noname 0.0435 48 H16 3.6175 6.1683 0.0467 H 1 noname 0.0435 49 H17 1.8418 5.5342 -0.0477 H 1 noname 0.0435 50 H18 1.2949 6.7237 3.3318 H 1 noname 0.0873 51 H19 0.1585 1.3037 1.3566 H 1 noname 0.0652 52 H20 -2.7157 4.4712 4.1516 H 1 noname 0.0646 53 H21 -3.5773 2.2494 3.4800 H 1 noname 0.0629 54 H22 -4.2921 0.5724 2.9988 H 1 noname 0.0652 55 H23 -0.5729 -0.3909 0.8684 H 1 noname 0.0630 56 H24 -1.4438 -2.6284 0.1935 H 1 noname 0.0651 57 H25 -7.2265 -3.7159 1.7012 H 1 noname 0.1278 58 H26 -6.0508 -5.0113 1.7012 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 7 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 1 20 16 19 2 21 17 18 1 22 18 20 2 23 19 21 1 24 20 22 1 25 21 23 1 26 21 22 2 27 23 24 2 28 23 25 1 29 24 26 1 30 25 27 2 31 26 28 1 32 26 29 2 33 27 29 1 34 28 30 2 35 29 31 1 36 30 32 1 37 30 31 1 38 2 33 1 39 2 34 1 40 3 35 1 41 3 36 1 42 4 37 1 43 4 38 1 44 5 39 1 45 5 40 1 46 7 41 1 47 8 42 1 48 8 43 1 49 9 44 1 50 9 45 1 51 10 46 1 52 10 47 1 53 11 48 1 54 11 49 1 55 15 50 1 56 19 51 1 57 20 52 1 58 22 53 1 59 24 54 1 60 25 55 1 61 27 56 1 62 32 57 1 63 32 58 1 @SUBSTRUCTURE 1 noname 1