@MOLECULE 71358344 70 69 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2770 3.3677 -0.3525 O.2 1 noname -0.2969 2 N1 -1.2482 3.2229 0.5941 N.3 1 noname -0.0805 3 N2 2.7352 7.2168 -1.6345 N.2 1 noname -0.2691 4 N3 4.2346 8.6575 -2.4640 N.3 1 noname -0.1203 5 N4 5.4771 8.6469 -2.9710 N.3 1 noname -0.2360 6 C1 1.3448 -5.2210 0.8573 C.3 1 noname -0.0533 7 C2 2.6319 -5.8483 1.3965 C.3 1 noname -0.0533 8 C3 1.3948 -3.7047 1.0548 C.3 1 noname -0.0533 9 C4 2.5820 -7.3647 1.1989 C.3 1 noname -0.0533 10 C5 0.1077 -3.0774 0.5156 C.3 1 noname -0.0533 11 C6 3.8691 -7.9919 1.7381 C.3 1 noname -0.0533 12 C7 0.1576 -1.5610 0.7132 C.3 1 noname -0.0533 13 C8 3.8191 -9.5083 1.5406 C.3 1 noname -0.0533 14 C9 -1.1295 -0.9338 0.1740 C.3 1 noname -0.0528 15 C10 5.1062 -10.1355 2.0798 C.3 1 noname -0.0533 16 C11 -1.0795 0.5826 0.3715 C.3 1 noname -0.0450 17 C12 5.0563 -11.6519 1.8822 C.3 1 noname -0.0535 18 C13 -2.3666 1.2098 -0.1677 C.3 1 noname 0.0212 19 C14 6.3434 -12.2792 2.4214 C.3 1 noname -0.0561 20 C15 -2.3189 2.6568 0.0208 C.2 1 noname 0.0372 21 C16 6.2934 -13.7955 2.2239 C.3 1 noname -0.0654 22 C17 -0.8723 4.5359 0.2436 C.3 1 noname 0.0027 23 C18 0.5443 4.5238 -0.3344 C.3 1 noname -0.0384 24 C19 0.9521 5.9485 -0.7148 C.3 1 noname -0.0322 25 C20 2.3687 5.9364 -1.2927 C.3 1 noname 0.0402 26 C21 3.8854 7.4377 -2.1384 C.2 1 noname -0.0646 27 H1 0.4888 -5.6294 1.3945 H 1 noname 0.0266 28 H2 1.2482 -5.4461 -0.2048 H 1 noname 0.0266 29 H3 2.7286 -5.6233 2.4586 H 1 noname 0.0266 30 H4 3.4879 -5.4399 0.8592 H 1 noname 0.0266 31 H5 1.4914 -3.4796 2.1170 H 1 noname 0.0266 32 H6 2.2508 -3.2963 0.5176 H 1 noname 0.0266 33 H7 1.7260 -7.7730 1.7362 H 1 noname 0.0266 34 H8 2.4853 -7.5897 0.1368 H 1 noname 0.0266 35 H9 -0.7483 -3.4858 1.0529 H 1 noname 0.0266 36 H10 0.0110 -3.3025 -0.5465 H 1 noname 0.0266 37 H11 3.9657 -7.7669 2.8003 H 1 noname 0.0266 38 H12 4.7251 -7.5835 1.2009 H 1 noname 0.0266 39 H13 0.2543 -1.3360 1.7753 H 1 noname 0.0266 40 H14 1.0136 -1.1527 0.1759 H 1 noname 0.0266 41 H15 2.9631 -9.9167 2.0778 H 1 noname 0.0266 42 H16 3.7225 -9.7333 0.4785 H 1 noname 0.0266 43 H17 -1.9855 -1.3422 0.7112 H 1 noname 0.0267 44 H18 -1.2261 -1.1588 -0.8881 H 1 noname 0.0267 45 H19 5.2029 -9.9105 3.1419 H 1 noname 0.0266 46 H20 5.9622 -9.7272 1.5425 H 1 noname 0.0266 47 H21 -0.9829 0.8076 1.4337 H 1 noname 0.0271 48 H22 -0.2235 0.9910 -0.1657 H 1 noname 0.0271 49 H23 4.2003 -12.0603 2.4195 H 1 noname 0.0266 50 H24 4.9596 -11.8770 0.8201 H 1 noname 0.0266 51 H25 -3.2226 0.8015 0.3696 H 1 noname 0.0361 52 H26 -2.4633 0.9848 -1.2298 H 1 noname 0.0361 53 H27 6.4400 -12.0541 3.4836 H 1 noname 0.0264 54 H28 7.1994 -11.8708 1.8842 H 1 noname 0.0264 55 H29 7.2104 -14.2424 2.6080 H 1 noname 0.0230 56 H30 5.4374 -14.2039 2.7611 H 1 noname 0.0230 57 H31 6.1968 -14.0206 1.1618 H 1 noname 0.0230 58 H32 -1.5656 4.9255 -0.5019 H 1 noname 0.0432 59 H33 -0.8978 5.1699 1.1298 H 1 noname 0.0432 60 H34 -0.7316 2.7294 1.2502 H 1 noname 0.1309 61 H35 0.5697 3.8897 -1.2206 H 1 noname 0.0280 62 H36 1.2375 4.1342 0.4111 H 1 noname 0.0280 63 H37 0.2588 6.3381 -1.4602 H 1 noname 0.0286 64 H38 0.9266 6.5826 0.1715 H 1 noname 0.0286 65 H39 2.3941 5.3024 -2.1789 H 1 noname 0.0514 66 H40 3.0619 5.5468 -0.5472 H 1 noname 0.0514 67 H41 4.5146 6.6873 -2.2835 H 1 noname 0.0979 68 H42 3.6177 9.0042 -3.1275 H 1 noname 0.1481 69 H43 5.7495 9.5986 -3.2251 H 1 noname 0.1377 70 H44 5.5009 8.0524 -3.8019 H 1 noname 0.1377 @BOND 1 1 20 2 2 2 20 1 3 2 22 1 4 2 60 1 5 3 25 1 6 3 26 2 7 4 5 1 8 4 26 1 9 4 68 1 10 5 69 1 11 5 70 1 12 6 7 1 13 6 8 1 14 6 27 1 15 6 28 1 16 7 9 1 17 7 29 1 18 7 30 1 19 8 10 1 20 8 31 1 21 8 32 1 22 9 11 1 23 9 33 1 24 9 34 1 25 10 12 1 26 10 35 1 27 10 36 1 28 11 13 1 29 11 37 1 30 11 38 1 31 12 14 1 32 12 39 1 33 12 40 1 34 13 15 1 35 13 41 1 36 13 42 1 37 14 16 1 38 14 43 1 39 14 44 1 40 15 17 1 41 15 45 1 42 15 46 1 43 16 18 1 44 16 47 1 45 16 48 1 46 17 19 1 47 17 49 1 48 17 50 1 49 18 20 1 50 18 51 1 51 18 52 1 52 19 21 1 53 19 53 1 54 19 54 1 55 21 55 1 56 21 56 1 57 21 57 1 58 22 23 1 59 22 58 1 60 22 59 1 61 23 24 1 62 23 61 1 63 23 62 1 64 24 25 1 65 24 63 1 66 24 64 1 67 25 65 1 68 25 66 1 69 26 67 1 @SUBSTRUCTURE 1 noname 1