@MOLECULE 117587645 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 -6.2017 -3.8567 3.9591 S 1 noname -0.1166 2 S2 -3.0464 1.7777 1.4531 S.3 1 noname -0.1496 3 O1 -4.6911 -4.0886 4.4494 O.2 1 noname -0.1975 4 O2 -7.1516 -3.8197 5.2527 O.2 1 noname -0.1975 5 O3 -8.0203 -8.4318 0.5927 O.3 1 noname -0.2666 6 O4 -8.5705 -2.8436 -2.6372 O.2 1 noname -0.2520 7 N1 -6.3080 -2.3100 3.1109 N.3 1 noname 0.0095 8 N2 -4.2009 -0.2775 2.9288 N.3 1 noname -0.2914 9 N3 -8.2414 -6.6760 -1.4725 N.3 1 noname 0.0818 10 N4 -9.2797 -5.2131 -4.4499 N.3 1 noname 0.0091 11 N5 -8.1491 -4.3710 -1.0215 N.2 1 noname -0.1553 12 N6 -9.4933 -6.4655 -4.7535 N.2 1 noname -0.2894 13 C1 -6.2755 -1.2016 4.1229 C.3 1 noname 0.0294 14 C2 -5.3593 -2.3073 1.9398 C.3 1 noname 0.0294 15 C3 -4.6942 -0.9433 1.6740 C.3 1 noname 0.0133 16 C4 -4.8744 -0.5404 4.2486 C.3 1 noname 0.0133 17 C5 -4.1825 1.1837 2.7315 C.3 1 noname 0.0443 18 C6 -6.7298 -5.1983 2.9335 C.2 1 noname 0.0139 19 C7 -7.2217 -4.9576 1.6425 C.2 1 noname 0.0451 20 C8 -7.6149 -5.9977 0.7676 C.2 1 noname 0.0232 21 C9 -6.6645 -6.5144 3.4168 C.2 1 noname 0.0283 22 C10 -8.0182 -5.6750 -0.5737 C.2 1 noname 0.0287 23 C11 -7.6028 -7.3213 1.2955 C.2 1 noname 0.0500 24 C12 -8.7469 -6.4049 -2.6859 C.2 1 noname 0.0595 25 C13 -7.1072 -7.5638 2.5977 C.2 1 noname 0.0018 26 C14 -9.1686 -7.2549 -3.7006 C.2 1 noname 0.0449 27 C15 -8.8709 -5.1054 -3.1629 C.2 1 noname -0.0286 28 C16 -9.2793 -8.7104 -3.6188 C.3 1 noname 0.0521 29 C17 -8.5317 -4.0433 -2.2821 C.2 1 noname 0.1190 30 C18 -1.3637 1.2984 1.8760 C.3 1 noname -0.0171 31 C19 -8.3569 -9.4301 -4.6025 C.3 1 noname -0.0505 32 C20 -9.4494 -4.1697 -5.3942 C.3 1 noname -0.0274 33 C21 -8.5330 -10.9426 -4.4535 C.3 1 noname -0.0650 34 C22 -9.4495 -8.5666 0.5845 C.3 1 noname 0.0506 35 C23 -9.8395 -9.8148 -0.2098 C.3 1 noname -0.0410 36 H1 -5.8869 -2.6350 1.0441 H 1 noname 0.0458 37 H2 -7.0122 -0.4439 3.8558 H 1 noname 0.0458 38 H3 -6.5644 -1.5832 5.1022 H 1 noname 0.0458 39 H4 -4.5721 -3.0203 2.1849 H 1 noname 0.0458 40 H5 -4.9618 0.3932 4.8043 H 1 noname 0.0444 41 H6 -4.2654 -1.2872 4.7580 H 1 noname 0.0444 42 H7 -5.4019 -0.2864 1.1682 H 1 noname 0.0444 43 H8 -3.8849 -1.0248 0.9484 H 1 noname 0.0444 44 H9 -5.1913 1.5334 2.5120 H 1 noname 0.0547 45 H10 -3.8592 1.6064 3.6827 H 1 noname 0.0547 46 H11 -7.3194 -4.0036 1.3298 H 1 noname 0.0647 47 H12 -6.3133 -6.7078 4.3553 H 1 noname 0.0640 48 H13 -7.0473 -8.5139 2.9576 H 1 noname 0.0650 49 H14 -8.0531 -7.6047 -1.2377 H 1 noname 0.0653 50 H15 -10.3115 -9.0073 -3.8048 H 1 noname 0.0332 51 H16 -8.9897 -9.0501 -2.6244 H 1 noname 0.0332 52 H17 -8.6092 -9.1335 -5.6206 H 1 noname 0.0267 53 H18 -7.3215 -9.1624 -4.3921 H 1 noname 0.0267 54 H19 -0.6797 1.6560 1.1064 H 1 noname 0.0344 55 H20 -1.3010 0.2122 1.9416 H 1 noname 0.0344 56 H21 -1.0915 1.7366 2.8362 H 1 noname 0.0344 57 H22 -10.2058 -3.4727 -5.0335 H 1 noname 0.0453 58 H23 -9.7684 -4.5908 -6.3476 H 1 noname 0.0453 59 H24 -8.5043 -3.6432 -5.5276 H 1 noname 0.0453 60 H25 -7.8753 -11.4558 -5.1550 H 1 noname 0.0230 61 H26 -9.5685 -11.2103 -4.6639 H 1 noname 0.0230 62 H27 -8.2808 -11.2392 -3.4354 H 1 noname 0.0230 63 H28 -9.8948 -7.6867 0.1203 H 1 noname 0.0568 64 H29 -9.8115 -8.6597 1.6084 H 1 noname 0.0568 65 H30 -10.9247 -9.9171 -0.2160 H 1 noname 0.0254 66 H31 -9.4775 -9.7216 -1.2337 H 1 noname 0.0254 67 H32 -9.3942 -10.6947 0.2544 H 1 noname 0.0254 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 18 1 5 2 17 1 6 2 30 1 7 5 23 1 8 5 34 1 9 6 29 2 10 7 13 1 11 7 14 1 12 8 15 1 13 8 16 1 14 8 17 1 15 9 22 1 16 9 24 1 17 9 49 1 18 10 12 1 19 10 27 1 20 10 32 1 21 11 22 2 22 11 29 1 23 12 26 2 24 13 16 1 25 13 37 1 26 13 38 1 27 14 15 1 28 14 36 1 29 14 39 1 30 15 42 1 31 15 43 1 32 16 40 1 33 16 41 1 34 17 44 1 35 17 45 1 36 18 19 2 37 18 21 1 38 19 20 1 39 19 46 1 40 20 22 1 41 20 23 2 42 21 25 2 43 21 47 1 44 23 25 1 45 24 26 1 46 24 27 2 47 25 48 1 48 26 28 1 49 27 29 1 50 28 31 1 51 28 50 1 52 28 51 1 53 30 54 1 54 30 55 1 55 30 56 1 56 31 33 1 57 31 52 1 58 31 53 1 59 32 57 1 60 32 58 1 61 32 59 1 62 33 60 1 63 33 61 1 64 33 62 1 65 34 35 1 66 34 63 1 67 34 64 1 68 35 65 1 69 35 66 1 70 35 67 1 @SUBSTRUCTURE 1 noname 1