@MOLECULE 91800131 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.9720 5.4509 -0.1247 O.2 1 noname -0.2709 2 O2 5.2172 4.5424 -3.9994 O.3 1 noname -0.2148 3 O3 -0.4794 1.9649 -4.8262 O.3 1 noname -0.2148 4 O4 3.8970 2.7316 -4.2233 O.2 1 noname -0.2507 5 O5 -0.0060 1.8442 -2.6276 O.2 1 noname -0.2507 6 N1 2.0099 3.4691 -2.6110 N.3 1 noname -0.2757 7 N2 1.5786 3.4314 0.7640 N.3 1 noname -0.1380 8 C1 -0.1633 -1.9647 0.8633 C.3 1 noname 0.0048 9 C2 1.0589 -2.8706 1.1197 C.3 1 noname -0.0495 10 C3 0.2686 -0.5557 0.8680 C.2 1 noname -0.0575 11 C4 0.6468 -4.3367 1.0709 C.3 1 noname -0.0558 12 C5 0.8708 -0.0141 -0.2868 C.2 1 noname -0.0571 13 C6 0.1555 0.2289 2.0339 C.2 1 noname -0.0571 14 C7 1.2204 2.1156 0.8415 C.2 1 noname -0.0301 15 C8 1.8701 -5.2192 1.3270 C.3 1 noname -0.0654 16 C9 1.4382 1.2647 -0.2481 C.2 1 noname -0.0375 17 C10 0.6236 1.5601 2.0122 C.2 1 noname -0.0375 18 C11 1.0239 4.0304 -1.6664 C.3 1 noname 0.0737 19 C12 1.5686 4.2890 -0.3208 C.2 1 noname 0.1361 20 C13 1.3723 3.2509 -3.9085 C.3 1 noname 0.0857 21 C14 3.1232 4.4040 -2.7662 C.3 1 noname 0.0857 22 C15 0.2606 2.3173 -3.7535 C.2 1 noname 0.1422 23 C16 4.0982 3.8489 -3.7004 C.2 1 noname 0.1422 24 H1 -0.9024 -2.1208 1.6490 H 1 noname 0.0316 25 H2 -0.5527 -2.2577 -0.1117 H 1 noname 0.0316 26 H3 1.4801 -2.6439 2.0992 H 1 noname 0.0270 27 H4 1.8282 -2.7095 0.3644 H 1 noname 0.0270 28 H5 -0.1059 -4.5282 1.8357 H 1 noname 0.0264 29 H6 0.2330 -4.5653 0.0887 H 1 noname 0.0264 30 H7 0.9170 -0.5553 -1.1456 H 1 noname 0.0626 31 H8 -0.2244 -0.1720 2.8935 H 1 noname 0.0626 32 H9 1.5752 -6.2680 1.2921 H 1 noname 0.0230 33 H10 2.2838 -4.9906 2.3092 H 1 noname 0.0230 34 H11 2.6227 -5.0277 0.5622 H 1 noname 0.0230 35 H12 2.0193 1.5575 -1.0257 H 1 noname 0.0639 36 H13 0.5203 2.1002 2.8575 H 1 noname 0.0639 37 H14 0.1702 3.3571 -1.5895 H 1 noname 0.0527 38 H15 0.7407 4.9878 -2.1037 H 1 noname 0.0527 39 H16 1.8548 3.8411 1.5925 H 1 noname 0.1371 40 H17 0.9990 4.1996 -4.2940 H 1 noname 0.0539 41 H18 2.1003 2.8365 -4.6059 H 1 noname 0.0539 42 H19 2.7499 5.3527 -3.1517 H 1 noname 0.0539 43 H20 3.5985 4.5667 -1.7989 H 1 noname 0.0539 44 H21 5.6361 4.4409 -4.8795 H 1 noname 0.2213 45 H22 -0.8991 1.0801 -4.8627 H 1 noname 0.2213 @BOND 1 1 19 2 2 2 23 1 3 2 44 1 4 3 22 1 5 3 45 1 6 4 23 2 7 5 22 2 8 6 18 1 9 6 20 1 10 6 21 1 11 7 14 1 12 7 19 1 13 7 39 1 14 8 9 1 15 8 10 1 16 8 24 1 17 8 25 1 18 9 11 1 19 9 26 1 20 9 27 1 21 10 12 2 22 10 13 1 23 11 15 1 24 11 28 1 25 11 29 1 26 12 16 1 27 12 30 1 28 13 17 2 29 13 31 1 30 14 16 2 31 14 17 1 32 15 32 1 33 15 33 1 34 15 34 1 35 16 35 1 36 17 36 1 37 18 19 1 38 18 37 1 39 18 38 1 40 20 22 1 41 20 40 1 42 20 41 1 43 21 23 1 44 21 42 1 45 21 43 1 @SUBSTRUCTURE 1 noname 1