@MOLECULE 245517 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 5.2935 4.0228 5.1748 O.2 1 noname -0.2509 2 C1 4.3268 3.3517 4.7533 C.2 1 noname 0.1307 3 N1 4.2479 1.9996 4.8076 N.3 1 noname -0.1035 4 N2 3.2234 3.8754 4.1840 N.3 1 noname -0.1054 5 C2 3.0491 1.6663 4.2673 C.2 1 noname 0.0297 6 C3 5.2225 1.0735 5.3446 C.3 1 noname 0.0491 7 C4 2.4426 2.8514 3.8504 C.2 1 noname 0.0326 8 C5 2.9495 5.2436 3.9812 C.3 1 noname 0.0008 9 C6 2.3595 0.4531 4.0697 C.2 1 noname 0.0154 10 C7 6.0166 1.4327 6.6032 C.3 1 noname 0.0633 11 C8 6.3259 0.6002 4.4019 C.3 1 noname -0.0107 12 C9 1.2057 2.8699 3.1778 C.2 1 noname 0.0271 13 C10 1.1105 0.4872 3.3508 C.2 1 noname 0.0415 14 C11 2.7999 -0.7825 4.5689 C.2 1 noname -0.0108 15 O2 6.9592 0.3706 6.7254 O.3 1 noname -0.3796 16 C12 7.3784 0.0731 5.3884 C.3 1 noname 0.0484 17 N3 0.6155 1.6756 2.9482 N.2 1 noname -0.2397 18 C13 0.3059 -0.6338 3.0528 C.2 1 noname -0.0078 19 C14 2.0076 -1.9611 4.3578 C.2 1 noname -0.0326 20 C15 0.7917 -1.8454 3.5815 C.2 1 noname -0.0274 21 C16 2.4030 -3.2361 4.9309 C.2 1 noname -0.0208 22 C17 1.6243 -4.4361 4.7452 C.2 1 noname 0.0165 23 C18 3.5962 -3.3959 5.7344 C.2 1 noname -0.0199 24 N4 2.0352 -5.6124 5.3024 N.2 1 noname -0.2232 25 C19 4.0400 -4.6013 6.3196 C.2 1 noname 0.0074 26 C20 3.1869 -5.7093 6.0555 C.2 1 noname 0.0575 27 O3 3.5208 -6.9133 6.5666 O.3 1 noname -0.2422 28 C21 4.3386 -7.6111 5.6388 C.3 1 noname 0.0563 29 C22 4.7170 -8.9757 6.2181 C.3 1 noname -0.0162 30 C23 5.5981 -9.7275 5.2184 C.3 1 noname -0.0002 31 N5 5.9597 -11.0315 5.7719 N.3 1 noname -0.3092 32 C24 6.8017 -11.7499 4.8167 C.3 1 noname -0.0136 33 C25 4.7462 -11.8049 6.0299 C.3 1 noname -0.0136 34 H1 4.4171 0.3650 5.5376 H 1 noname 0.0501 35 H2 2.8500 5.7411 4.9459 H 1 noname 0.0404 36 H3 3.7661 5.6984 3.4204 H 1 noname 0.0404 37 H4 2.0208 5.3490 3.4204 H 1 noname 0.0404 38 H5 6.5874 2.3422 6.4159 H 1 noname 0.0583 39 H6 5.3572 1.3716 7.4690 H 1 noname 0.0583 40 H7 5.9438 -0.2406 3.8230 H 1 noname 0.0307 41 H8 6.7368 1.4713 3.8916 H 1 noname 0.0307 42 H9 0.7176 3.7853 2.8434 H 1 noname 0.0857 43 H10 3.7436 -0.8262 5.1126 H 1 noname 0.0636 44 H11 7.3905 -1.0147 5.3194 H 1 noname 0.0566 45 H12 8.2973 0.6391 5.2357 H 1 noname 0.0566 46 H13 -0.6102 -0.5695 2.4657 H 1 noname 0.0645 47 H14 0.1977 -2.7369 3.3802 H 1 noname 0.0629 48 H15 0.6999 -4.4544 4.1678 H 1 noname 0.0846 49 H16 4.2223 -2.5224 5.9168 H 1 noname 0.0631 50 H17 4.9501 -4.6698 6.9156 H 1 noname 0.0667 51 H18 3.7092 -7.7781 4.7647 H 1 noname 0.0573 52 H19 5.2487 -7.0179 5.5498 H 1 noname 0.0573 53 H20 5.3317 -8.7846 7.0977 H 1 noname 0.0303 54 H21 3.7922 -9.5448 6.3126 H 1 noname 0.0303 55 H22 4.9922 -9.9335 4.3361 H 1 noname 0.0431 56 H23 6.5316 -9.1733 5.1212 H 1 noname 0.0431 57 H24 7.5217 -12.3643 5.3573 H 1 noname 0.0394 58 H25 6.1778 -12.3875 4.1903 H 1 noname 0.0394 59 H26 7.3332 -11.0335 4.1903 H 1 noname 0.0394 60 H27 4.5975 -11.8997 7.1056 H 1 noname 0.0394 61 H28 3.8898 -11.2954 5.5883 H 1 noname 0.0394 62 H29 4.8465 -12.7964 5.5883 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 16 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 2 26 21 23 1 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 31 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 14 43 1 48 16 44 1 49 16 45 1 50 18 46 1 51 20 47 1 52 22 48 1 53 23 49 1 54 25 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1