@MOLECULE 222591 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 5.2152 3.0225 12.5180 S.3 1 noname -0.1592 2 C1 3.7220 1.9527 12.3670 C.3 1 noname 0.0065 3 C2 6.5796 2.3257 11.5004 C.3 1 noname 0.0065 4 C3 3.6314 1.2319 10.9953 C.3 1 noname 0.0122 5 C4 6.0830 1.2229 10.5343 C.3 1 noname 0.0122 6 N1 4.7274 1.4376 10.0552 N.3 1 noname -0.1347 7 C5 4.4787 1.6507 8.6935 C.2 1 noname -0.0308 8 C6 5.0999 2.7806 8.0545 C.2 1 noname -0.0585 9 C7 3.6499 0.7476 7.9308 C.2 1 noname -0.0585 10 C8 4.8735 3.0214 6.6654 C.2 1 noname -0.0357 11 C9 3.4230 0.9840 6.5570 C.2 1 noname -0.0357 12 C10 4.0280 2.1297 5.9226 C.2 1 noname -0.0526 13 N2 3.8413 2.4723 4.6013 N.3 1 noname -0.1327 14 C11 3.2671 1.6192 3.6131 C.2 1 noname 0.1197 15 O1 3.2033 0.3825 3.7831 O.2 1 noname -0.2544 16 N3 2.7659 2.2315 2.4178 N.3 1 noname -0.1237 17 C12 1.8740 1.5765 1.6201 C.2 1 noname -0.0050 18 C13 2.1976 1.4093 0.2329 C.2 1 noname -0.0221 19 C14 0.6967 1.0123 2.2183 C.2 1 noname -0.0221 20 C15 1.3421 0.5956 -0.5637 C.2 1 noname -0.0136 21 C16 -0.1290 0.1943 1.4311 C.2 1 noname -0.0136 22 C17 0.1922 -0.0160 0.0487 C.2 1 noname -0.0183 23 C18 -0.7116 -0.7926 -0.7229 C.2 1 noname 0.0538 24 N4 -1.8266 -1.3410 -0.1454 N.2 1 noname -0.2229 25 N5 -0.5793 -0.9793 -2.0749 N.2 1 noname -0.2476 26 C19 -2.7820 -2.0114 -0.8433 C.2 1 noname 0.0687 27 C20 -1.4831 -1.6526 -2.8497 C.2 1 noname 0.0402 28 N6 -3.8589 -2.3993 -0.1118 N.3 1 noname -0.0809 29 C21 -2.6388 -2.1964 -2.2456 C.2 1 noname 0.0397 30 C22 -3.9248 -3.7535 0.4273 C.3 1 noname 0.0282 31 C23 -4.7942 -1.3525 0.2704 C.3 1 noname 0.0282 32 O2 -3.5655 -2.8617 -2.9676 O.3 1 noname -0.2606 33 C24 -4.4424 -3.7571 1.9031 C.3 1 noname 0.0599 34 C25 -4.9934 -1.3553 1.8220 C.3 1 noname 0.0599 35 C26 -4.5443 -1.9473 -3.4389 C.3 1 noname 0.0425 36 O3 -4.2638 -2.4364 2.4900 O.3 1 noname -0.3786 37 H1 3.8047 1.1234 13.0695 H 1 noname 0.0393 38 H2 2.8313 2.5809 12.3679 H 1 noname 0.0393 39 H3 6.9512 3.0947 10.8231 H 1 noname 0.0393 40 H4 7.2727 1.7890 12.1483 H 1 noname 0.0393 41 H5 3.6693 0.1634 11.2074 H 1 noname 0.0443 42 H6 2.7677 1.6555 10.4829 H 1 noname 0.0443 43 H7 6.7040 1.2772 9.6402 H 1 noname 0.0443 44 H8 6.0305 0.2964 11.1061 H 1 noname 0.0443 45 H9 5.7418 3.4539 8.6226 H 1 noname 0.0639 46 H10 3.1898 -0.1231 8.3979 H 1 noname 0.0639 47 H11 5.3411 3.8765 6.1774 H 1 noname 0.0639 48 H12 2.7921 0.2943 5.9963 H 1 noname 0.0639 49 H13 4.1423 3.4010 4.3425 H 1 noname 0.1385 50 H14 3.0507 3.1561 2.1276 H 1 noname 0.1385 51 H15 3.0727 1.8892 -0.2053 H 1 noname 0.0639 52 H16 0.4327 1.2029 3.2585 H 1 noname 0.0639 53 H17 1.5630 0.4442 -1.6203 H 1 noname 0.0630 54 H18 -1.0044 -0.2696 1.8854 H 1 noname 0.0630 55 H19 -1.2879 -1.7529 -3.9173 H 1 noname 0.0869 56 H20 -4.6678 -4.2661 -0.1836 H 1 noname 0.0459 57 H21 -2.8930 -4.1045 0.4393 H 1 noname 0.0459 58 H22 -4.3083 -0.4161 -0.0038 H 1 noname 0.0459 59 H23 -5.7425 -1.6296 -0.1901 H 1 noname 0.0459 60 H24 -5.5197 -3.9220 1.8808 H 1 noname 0.0580 61 H25 -3.8013 -4.4217 2.4823 H 1 noname 0.0580 62 H26 -4.5461 -0.4387 2.2067 H 1 noname 0.0580 63 H27 -6.0449 -1.5702 2.0123 H 1 noname 0.0580 64 H28 -5.0441 -1.4805 -2.5901 H 1 noname 0.0535 65 H29 -4.0626 -1.1794 -4.0442 H 1 noname 0.0535 66 H30 -5.2777 -2.4802 -4.0442 H 1 noname 0.0535 @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 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 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 2 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 1 31 26 29 2 32 27 29 1 33 28 30 1 34 28 31 1 35 29 32 1 36 30 33 1 37 31 34 1 38 32 35 1 39 33 36 1 40 34 36 1 41 2 37 1 42 2 38 1 43 3 39 1 44 3 40 1 45 4 41 1 46 4 42 1 47 5 43 1 48 5 44 1 49 8 45 1 50 9 46 1 51 10 47 1 52 11 48 1 53 13 49 1 54 16 50 1 55 18 51 1 56 19 52 1 57 20 53 1 58 21 54 1 59 27 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 33 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 35 64 1 69 35 65 1 70 35 66 1 @SUBSTRUCTURE 1 noname 1