@MOLECULE 245537 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 1.5744 0.9810 -1.6240 O.2 1 noname -0.2510 2 C1 1.3273 1.0181 -0.3993 C.2 1 noname 0.1303 3 N1 1.6533 0.0438 0.4874 N.3 1 noname -0.1045 4 N2 0.6990 2.0314 0.2293 N.3 1 noname -0.1055 5 C2 1.2606 0.4725 1.7174 C.2 1 noname 0.0296 6 C3 2.2463 -1.2425 0.2098 C.3 1 noname 0.0261 7 C4 0.6161 1.6975 1.5226 C.2 1 noname 0.0324 8 C5 0.2201 3.2179 -0.3632 C.3 1 noname 0.0008 9 C6 1.3844 -0.0568 3.0250 C.2 1 noname 0.0152 10 C7 1.2441 -2.3620 -0.1032 C.3 1 noname -0.0101 11 C8 3.3420 -1.4010 -0.8558 C.3 1 noname -0.0340 12 C9 -0.0119 2.3962 2.5742 C.2 1 noname 0.0271 13 C10 0.7037 0.6528 4.0832 C.2 1 noname 0.0415 14 C11 2.1719 -1.1855 3.3538 C.2 1 noname -0.0108 15 C12 2.1669 -3.5395 -0.4248 C.3 1 noname 0.0588 16 C13 3.4087 -2.9189 -1.0846 C.3 1 noname -0.0252 17 N3 0.0473 1.8190 3.8099 N.2 1 noname -0.2398 18 C14 0.7182 0.2118 5.4310 C.2 1 noname -0.0078 19 C15 2.2644 -1.6296 4.7071 C.2 1 noname -0.0326 20 O2 2.5410 -4.2198 0.7700 O.3 1 noname -0.3812 21 C16 1.5060 -0.9338 5.7086 C.2 1 noname -0.0274 22 C17 3.1312 -2.7486 5.0335 C.2 1 noname -0.0208 23 C18 3.3958 -5.3069 0.4479 C.3 1 noname 0.0359 24 C19 3.3669 -3.8116 4.1013 C.2 1 noname 0.0165 25 C20 3.7961 -2.7911 6.3029 C.2 1 noname -0.0199 26 N4 4.1993 -4.8280 4.4717 N.2 1 noname -0.2232 27 C21 4.6601 -3.8418 6.6775 C.2 1 noname 0.0074 28 C22 4.8109 -4.8704 5.7037 C.2 1 noname 0.0575 29 O3 5.6143 -5.9304 5.9726 O.3 1 noname -0.2422 30 C23 4.8085 -6.9662 6.5445 C.3 1 noname 0.0563 31 C24 5.7253 -8.1442 6.8059 C.3 1 noname -0.0161 32 C25 4.9348 -9.2462 7.5264 C.3 1 noname 0.0004 33 N5 5.7580 -10.4254 7.7838 N.3 1 noname -0.3031 34 C26 4.9510 -11.4716 8.3785 C.3 1 noname -0.0017 35 C27 6.8036 -10.2501 8.7978 C.3 1 noname -0.0017 36 C28 5.9900 -12.5091 8.7550 C.3 1 noname -0.0392 37 C29 7.2181 -11.6807 9.1518 C.3 1 noname -0.0392 38 H1 2.6965 -1.2501 1.2024 H 1 noname 0.0477 39 H2 -0.0649 3.9241 0.4166 H 1 noname 0.0404 40 H3 1.0028 3.6565 -0.9821 H 1 noname 0.0404 41 H4 -0.6478 2.9903 -0.9821 H 1 noname 0.0404 42 H5 0.6959 -2.5968 0.8091 H 1 noname 0.0309 43 H6 0.7029 -2.0943 -1.0107 H 1 noname 0.0309 44 H7 2.9866 -0.9370 -1.7759 H 1 noname 0.0284 45 H8 4.2878 -1.0847 -0.4160 H 1 noname 0.0284 46 H9 -0.5246 3.3482 2.4369 H 1 noname 0.0857 47 H10 2.7075 -1.7129 2.5645 H 1 noname 0.0636 48 H11 1.6856 -4.3157 -1.0198 H 1 noname 0.0603 49 H12 3.3218 -3.0872 -2.1581 H 1 noname 0.0293 50 H13 4.2800 -3.2884 -0.5438 H 1 noname 0.0293 51 H14 0.1550 0.7251 6.2104 H 1 noname 0.0645 52 H15 1.5297 -1.2954 6.7366 H 1 noname 0.0629 53 H16 3.7586 -5.7684 1.3664 H 1 noname 0.0529 54 H17 2.8429 -6.0436 -0.1349 H 1 noname 0.0529 55 H18 4.2421 -4.9434 -0.1349 H 1 noname 0.0529 56 H19 2.9132 -3.8470 3.1109 H 1 noname 0.0846 57 H20 3.6367 -1.9846 7.0186 H 1 noname 0.0631 58 H21 5.1696 -3.8577 7.6410 H 1 noname 0.0667 59 H22 4.4570 -6.5879 7.5044 H 1 noname 0.0573 60 H23 4.0907 -7.2564 5.7772 H 1 noname 0.0573 61 H24 6.0105 -8.5398 5.8312 H 1 noname 0.0303 62 H25 6.4918 -7.7953 7.4980 H 1 noname 0.0303 63 H26 4.6680 -8.8602 8.5103 H 1 noname 0.0431 64 H27 4.1550 -9.5822 6.8430 H 1 noname 0.0431 65 H28 4.5079 -11.0686 9.2893 H 1 noname 0.0430 66 H29 4.3116 -11.8798 7.5958 H 1 noname 0.0430 67 H30 7.6449 -9.7546 8.3132 H 1 noname 0.0430 68 H31 6.3346 -9.7981 9.6717 H 1 noname 0.0430 69 H32 5.6322 -13.0303 9.6429 H 1 noname 0.0280 70 H33 6.2380 -13.0723 7.8553 H 1 noname 0.0280 71 H34 8.0439 -11.9647 8.4994 H 1 noname 0.0280 72 H35 7.3329 -11.7414 10.2341 H 1 noname 0.0280 @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 15 10 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 15 16 1 23 18 21 1 24 19 22 1 25 19 21 2 26 20 23 1 27 22 24 2 28 22 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 37 1 43 6 38 1 44 8 39 1 45 8 40 1 46 8 41 1 47 10 42 1 48 10 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 14 47 1 53 15 48 1 54 16 49 1 55 16 50 1 56 18 51 1 57 21 52 1 58 23 53 1 59 23 54 1 60 23 55 1 61 24 56 1 62 25 57 1 63 27 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 @SUBSTRUCTURE 1 noname 1