@MOLECULE 91810685 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3372 -1.7356 -1.8026 O.2 1 noname -0.2901 2 O2 4.1595 -5.7206 0.4879 O.3 1 noname -0.3707 3 O3 1.8276 -3.3582 -0.7562 O.2 1 noname -0.2861 4 N1 -3.1512 -2.1312 0.4377 N.3 1 noname -0.0652 5 N2 1.8816 -4.3362 1.5000 N.3 1 noname -0.0601 6 C1 -1.0164 -1.5715 1.4478 C.3 1 noname -0.0046 7 C2 -1.1998 -0.6277 0.1413 C.3 1 noname 0.0980 8 C3 -2.4035 -2.1684 1.6974 C.3 1 noname 0.0103 9 C4 -0.1091 -2.7996 1.2237 C.3 1 noname -0.0342 10 C5 -2.2616 -1.5413 -0.5701 C.2 1 noname 0.0496 11 C6 -0.1153 -0.4243 -0.9820 C.2 1 noname -0.0464 12 C7 -1.7710 0.7461 0.5913 C.2 1 noname -0.0464 13 C8 0.7783 -3.5906 2.2080 C.3 1 noname 0.0063 14 C9 -4.4730 -2.5770 0.2327 C.3 1 noname 0.0030 15 C10 -0.9425 1.5720 1.4589 C.2 1 noname -0.0517 16 C11 0.0656 0.8471 -1.6745 C.2 1 noname -0.0517 17 C12 0.7429 -1.5059 -1.4637 C.2 1 noname -0.0517 18 C13 -3.0610 1.2775 0.1682 C.2 1 noname -0.0517 19 C14 -4.4565 -4.0519 -0.1739 C.3 1 noname -0.0519 20 C15 2.1789 -5.7222 1.9726 C.3 1 noname 0.0294 21 C16 2.4641 -3.9303 0.1548 C.2 1 noname 0.0556 22 C17 1.0299 1.0519 -2.7169 C.2 1 noname -0.0591 23 C18 -1.3704 2.8638 1.8875 C.2 1 noname -0.0591 24 C19 1.7097 -1.3547 -2.4955 C.2 1 noname -0.0591 25 C20 -3.5026 2.5695 0.5856 C.2 1 noname -0.0591 26 C21 3.7073 -6.0045 1.8527 C.3 1 noname 0.0606 27 C22 1.8361 -0.0623 -3.1031 C.2 1 noname -0.0613 28 C23 -2.6401 3.3374 1.4310 C.2 1 noname -0.0613 29 C24 3.9831 -4.3341 0.0745 C.3 1 noname 0.1204 30 H1 -0.8131 -1.0384 2.3832 H 1 noname 0.0334 31 H2 -2.9253 -1.5739 2.4473 H 1 noname 0.0439 32 H3 -2.3736 -3.1723 2.1209 H 1 noname 0.0439 33 H4 -0.5976 -3.4920 0.5381 H 1 noname 0.0283 34 H5 0.6336 -2.3991 0.5337 H 1 noname 0.0283 35 H6 0.1626 -4.2963 2.7657 H 1 noname 0.0435 36 H7 1.2413 -2.8875 2.9004 H 1 noname 0.0435 37 H8 -5.0428 -2.4606 1.1545 H 1 noname 0.0432 38 H9 -4.9368 -1.9873 -0.5581 H 1 noname 0.0432 39 H10 -0.0364 1.2190 1.7669 H 1 noname 0.0625 40 H11 -0.5253 1.6328 -1.4029 H 1 noname 0.0625 41 H12 0.6418 -2.4251 -1.0333 H 1 noname 0.0625 42 H13 -3.6593 0.7157 -0.4374 H 1 noname 0.0625 43 H14 -5.4784 -4.3966 -0.3324 H 1 noname 0.0243 44 H15 -3.9927 -4.6416 0.6168 H 1 noname 0.0243 45 H16 -3.8867 -4.1683 -1.0958 H 1 noname 0.0243 46 H17 1.6281 -6.4395 1.3642 H 1 noname 0.0459 47 H18 1.7974 -5.8799 2.9814 H 1 noname 0.0459 48 H19 1.1360 1.9612 -3.1665 H 1 noname 0.0622 49 H20 -0.7877 3.4329 2.5016 H 1 noname 0.0622 50 H21 2.2923 -2.1375 -2.7926 H 1 noname 0.0622 51 H22 -4.4077 2.9350 0.2896 H 1 noname 0.0622 52 H23 3.9034 -7.0501 2.0903 H 1 noname 0.0580 53 H24 4.2238 -5.3162 2.5217 H 1 noname 0.0580 54 H25 2.5291 0.0668 -3.8403 H 1 noname 0.0622 55 H26 -2.9455 4.2663 1.7214 H 1 noname 0.0622 56 H27 4.3378 -4.2121 -0.9489 H 1 noname 0.0664 57 H28 4.5222 -3.7363 0.8094 H 1 noname 0.0664 @BOND 1 1 10 2 2 2 26 1 3 2 29 1 4 3 21 2 5 4 8 1 6 4 10 1 7 4 14 1 8 5 13 1 9 5 20 1 10 5 21 1 11 6 7 1 12 6 8 1 13 6 9 1 14 6 30 1 15 7 10 1 16 7 11 1 17 7 12 1 18 8 31 1 19 8 32 1 20 9 13 1 21 9 33 1 22 9 34 1 23 11 16 2 24 11 17 1 25 12 15 2 26 12 18 1 27 13 35 1 28 13 36 1 29 14 19 1 30 14 37 1 31 14 38 1 32 15 23 1 33 15 39 1 34 16 22 1 35 16 40 1 36 17 24 2 37 17 41 1 38 18 25 2 39 18 42 1 40 19 43 1 41 19 44 1 42 19 45 1 43 20 26 1 44 20 46 1 45 20 47 1 46 21 29 1 47 22 27 2 48 22 48 1 49 23 28 2 50 23 49 1 51 24 27 1 52 24 50 1 53 25 28 1 54 25 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1