@MOLECULE 50343757 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 7.9147 -6.1291 4.3771 O.2 1 noname -0.2747 2 C1 7.0911 -5.2500 4.0434 C.2 1 noname 0.0382 3 N1 7.3777 -3.9554 4.2369 N.3 1 noname -0.1343 4 N2 5.9216 -5.6023 3.4923 N.3 1 noname -0.0587 5 C2 6.4948 -3.0130 3.8792 C.2 1 noname -0.0036 6 C3 5.8314 -6.7800 2.7223 C.3 1 noname 0.0011 7 C4 6.9934 -1.7360 3.4763 C.2 1 noname -0.0223 8 C5 5.0997 -3.3386 3.9207 C.2 1 noname -0.0223 9 C6 4.3983 -6.9482 2.2135 C.3 1 noname -0.0521 10 C7 6.0518 -0.7289 3.0935 C.2 1 noname -0.0121 11 C8 4.1726 -2.3251 3.5364 C.2 1 noname -0.0121 12 C9 4.6444 -1.0170 3.1199 C.2 1 noname -0.0185 13 C10 3.7159 0.0047 2.7170 C.2 1 noname 0.0741 14 N3 2.3909 -0.2924 2.7245 N.2 1 noname -0.2279 15 N4 4.0519 1.2771 2.3222 N.2 1 noname -0.2405 16 C11 1.4020 0.5796 2.4227 C.2 1 noname 0.0586 17 C12 3.1056 2.1900 1.9345 C.2 1 noname 0.0443 18 N5 0.1235 0.1228 2.6594 N.3 1 noname -0.0871 19 C13 1.7704 1.8795 2.0008 C.2 1 noname 0.0162 20 C14 3.2599 3.5329 1.3869 C.3 1 noname 0.1110 21 C15 -0.7221 -0.4123 1.5915 C.3 1 noname 0.0365 22 C16 -0.2885 0.0271 4.0560 C.3 1 noname 0.0284 23 C17 0.9528 3.0233 1.6108 C.3 1 noname 0.0781 24 O2 1.9098 3.9780 1.1101 O.3 1 noname -0.3638 25 C18 4.0687 3.4652 0.0843 C.3 1 noname 0.0102 26 C19 3.9622 4.4818 2.3666 C.3 1 noname -0.0299 27 C20 -1.4563 -1.7374 2.0168 C.3 1 noname 0.0625 28 C21 0.1316 -0.6782 0.3499 C.3 1 noname -0.0469 29 C22 -0.5910 -1.4564 4.4180 C.3 1 noname 0.0599 30 C23 3.3335 2.5838 -0.9273 C.3 1 noname 0.0624 31 O3 -1.0396 -2.2974 3.3000 O.3 1 noname -0.3783 32 O4 4.0818 2.5211 -2.1325 O.3 1 noname -0.3902 33 C24 1.9535 3.1789 -1.2142 C.3 1 noname -0.0362 34 C25 3.1720 1.1747 -0.3534 C.3 1 noname -0.0362 35 H1 8.2592 -3.6899 4.6523 H 1 noname 0.1384 36 H2 5.1296 -4.9965 3.6528 H 1 noname 0.1323 37 H3 6.4799 -6.6128 1.8623 H 1 noname 0.0430 38 H4 6.0438 -7.5945 3.4149 H 1 noname 0.0430 39 H5 8.0646 -1.5351 3.4613 H 1 noname 0.0639 40 H6 4.7553 -4.3241 4.2340 H 1 noname 0.0639 41 H7 3.7186 -7.0280 3.0618 H 1 noname 0.0243 42 H8 4.1240 -6.0843 1.6081 H 1 noname 0.0243 43 H9 4.3315 -7.8521 1.6081 H 1 noname 0.0243 44 H10 6.4054 0.2542 2.7829 H 1 noname 0.0630 45 H11 3.1062 -2.5497 3.5610 H 1 noname 0.0630 46 H12 -1.4463 0.3802 1.4026 H 1 noname 0.0492 47 H13 0.5773 0.3424 4.6383 H 1 noname 0.0459 48 H14 -1.2230 0.5840 4.1238 H 1 noname 0.0459 49 H15 0.3193 2.7191 0.7776 H 1 noname 0.0620 50 H16 0.5045 3.4428 2.5115 H 1 noname 0.0620 51 H17 4.0840 4.4731 -0.3305 H 1 noname 0.0329 52 H18 5.0047 2.9587 0.3199 H 1 noname 0.0329 53 H19 3.7381 4.1790 3.3895 H 1 noname 0.0264 54 H20 5.0391 4.4408 2.2033 H 1 noname 0.0264 55 H21 3.6085 5.4998 2.2033 H 1 noname 0.0264 56 H22 -2.5061 -1.4854 2.1670 H 1 noname 0.0582 57 H23 -1.1778 -2.5023 1.2919 H 1 noname 0.0582 58 H24 0.2331 -1.7534 0.2023 H 1 noname 0.0247 59 H25 -0.3485 -0.2353 -0.5227 H 1 noname 0.0247 60 H26 1.1182 -0.2353 0.4857 H 1 noname 0.0247 61 H27 0.3545 -1.9012 4.7282 H 1 noname 0.0580 62 H28 -1.4383 -1.4439 5.1036 H 1 noname 0.0580 63 H29 4.2294 1.6028 -2.3701 H 1 noname 0.2108 64 H30 1.4488 3.3965 -0.2729 H 1 noname 0.0259 65 H31 2.0667 4.0993 -1.7871 H 1 noname 0.0259 66 H32 1.3618 2.4648 -1.7871 H 1 noname 0.0259 67 H33 3.1775 1.2230 0.7355 H 1 noname 0.0259 68 H34 2.2275 0.7500 -0.6935 H 1 noname 0.0259 69 H35 3.9959 0.5473 -0.6935 H 1 noname 0.0259 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 21 28 1 30 22 29 1 31 23 24 1 32 25 30 1 33 27 31 1 34 29 31 1 35 30 32 1 36 30 33 1 37 30 34 1 38 3 35 1 39 4 36 1 40 6 37 1 41 6 38 1 42 7 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 11 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 28 60 1 64 29 61 1 65 29 62 1 66 32 63 1 67 33 64 1 68 33 65 1 69 33 66 1 70 34 67 1 71 34 68 1 72 34 69 1 @SUBSTRUCTURE 1 noname 1