@MOLECULE 50315748 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 -5.0217 -14.8322 2.4364 O.2 1 noname -0.2544 2 C1 -4.9797 -15.0408 1.2046 C.2 1 noname 0.1203 3 N1 -5.8232 -16.0644 0.7100 N.3 1 noname -0.1231 4 N2 -4.1069 -14.2392 0.4687 N.3 1 noname -0.1235 5 C2 -6.6080 -16.7683 1.5761 C.2 1 noname -0.0014 6 C3 -3.3018 -13.3876 1.1519 C.2 1 noname -0.0039 7 C4 -7.4165 -17.7276 0.8958 C.2 1 noname -0.0005 8 C5 -6.6476 -16.5917 3.0253 C.2 1 noname -0.0005 9 C6 -3.0110 -12.2364 0.3660 C.2 1 noname -0.0219 10 C7 -2.8074 -13.5812 2.5029 C.2 1 noname -0.0219 11 C8 -8.2819 -18.5231 1.6928 C.2 1 noname 0.0047 12 C9 -7.5186 -17.3965 3.7946 C.2 1 noname 0.0047 13 C10 -2.2055 -11.2364 0.9441 C.2 1 noname -0.0124 14 C11 -2.0187 -12.5792 3.0798 C.2 1 noname -0.0124 15 N3 -8.2561 -18.2895 3.0532 N.2 1 noname -0.2542 16 C12 -1.7267 -11.4150 2.2917 C.2 1 noname -0.0181 17 C13 -0.9097 -10.4082 2.8692 C.2 1 noname 0.0639 18 N4 -0.4947 -10.5623 4.1488 N.2 1 noname -0.2676 19 N5 -0.4836 -9.3000 2.2079 N.2 1 noname -0.2569 20 C14 0.3464 -9.7220 4.7949 C.2 1 noname 0.0415 21 C15 0.3488 -8.4021 2.8039 C.2 1 noname 0.0870 22 N6 0.7180 -10.1375 6.0121 N.3 1 noname -0.0896 23 C16 0.7997 -8.5921 4.1019 C.2 1 noname -0.0389 24 N7 0.8893 -7.2734 2.3277 N.3 1 noname -0.0043 25 C17 -0.0551 -9.7106 7.1632 C.3 1 noname 0.0281 26 C18 1.6907 -11.2093 6.0092 C.3 1 noname 0.0281 27 C19 1.6723 -7.5598 4.4276 C.2 1 noname -0.0286 28 C20 1.6899 -6.7557 3.2858 C.2 1 noname -0.1019 29 C21 0.6629 -6.7214 1.0502 C.3 1 noname -0.0181 30 C22 -0.0939 -10.8160 8.2600 C.3 1 noname 0.0599 31 C23 0.9339 -12.4533 6.5513 C.3 1 noname 0.0599 32 C24 1.6942 -7.2755 0.0651 C.3 1 noname 0.1725 33 O2 0.1137 -12.1719 7.7365 O.3 1 noname -0.3786 34 O3 1.4662 -6.7196 -1.2215 O.3 1 noname -0.3541 35 O4 1.5733 -8.6888 -0.0017 O.3 1 noname -0.3541 36 C25 2.4233 -7.2339 -2.1357 C.3 1 noname 0.0388 37 C26 0.2673 -9.0319 -0.4408 C.3 1 noname 0.0388 38 H1 -5.8654 -16.2952 -0.2723 H 1 noname 0.1385 39 H2 -4.0588 -14.2747 -0.5395 H 1 noname 0.1385 40 H3 -7.3748 -17.8477 -0.1868 H 1 noname 0.0655 41 H4 -6.0248 -15.8564 3.5347 H 1 noname 0.0655 42 H5 -3.3938 -12.1239 -0.6484 H 1 noname 0.0639 43 H6 -3.0280 -14.4772 3.0831 H 1 noname 0.0639 44 H7 -8.9413 -19.2844 1.2761 H 1 noname 0.0839 45 H8 -7.6143 -17.3333 4.8785 H 1 noname 0.0839 46 H9 -1.9590 -10.3473 0.3636 H 1 noname 0.0630 47 H10 -1.6483 -12.7002 4.0978 H 1 noname 0.0630 48 H11 0.4899 -8.8593 7.5711 H 1 noname 0.0459 49 H12 -1.0708 -9.5794 6.7901 H 1 noname 0.0459 50 H13 1.9538 -11.3863 4.9664 H 1 noname 0.0459 51 H14 2.4626 -10.9292 6.7260 H 1 noname 0.0459 52 H15 2.2162 -7.4146 5.3610 H 1 noname 0.0644 53 H16 2.2597 -5.8353 3.1578 H 1 noname 0.0792 54 H17 -0.3211 -7.0819 0.7504 H 1 noname 0.0526 55 H18 0.8406 -5.6519 1.1624 H 1 noname 0.0526 56 H19 0.7557 -10.6403 8.9197 H 1 noname 0.0580 57 H20 -1.1056 -10.8271 8.6655 H 1 noname 0.0580 58 H21 0.2203 -12.7509 5.7830 H 1 noname 0.0580 59 H22 1.6892 -13.1594 6.8965 H 1 noname 0.0580 60 H23 2.7244 -7.0491 0.3401 H 1 noname 0.0938 61 H24 3.2511 -7.6786 -1.5833 H 1 noname 0.0530 62 H25 1.9556 -7.9929 -2.7628 H 1 noname 0.0530 63 H26 2.7980 -6.4249 -2.7628 H 1 noname 0.0530 64 H27 -0.3743 -9.2005 0.4241 H 1 noname 0.0530 65 H28 -0.1393 -8.2186 -1.0419 H 1 noname 0.0530 66 H29 0.3129 -9.9401 -1.0419 H 1 noname 0.0530 @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 30 33 1 37 31 33 1 38 32 34 1 39 32 35 1 40 34 36 1 41 35 37 1 42 3 38 1 43 4 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 36 61 1 66 36 62 1 67 36 63 1 68 37 64 1 69 37 65 1 70 37 66 1 @SUBSTRUCTURE 1 noname 1