@MOLECULE 91810621 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 3.6402 2.9830 -0.1999 O.3 1 noname -0.3914 2 O2 -1.8824 -1.5577 -0.3238 O.3 1 noname -0.2036 3 O3 -1.8343 -2.0535 -2.6153 O.2 1 noname -0.2558 4 O4 -3.3581 -8.2973 -4.1086 O.3 1 noname -0.2846 5 N1 0.8133 1.3135 1.0103 N.3 1 noname -0.2946 6 N2 -3.3018 -5.5778 -0.0616 N.3 1 noname -0.0278 7 C1 -0.4107 1.8651 0.2829 C.3 1 noname 0.0129 8 C2 1.4739 0.2180 0.1735 C.3 1 noname 0.0129 9 C3 1.5284 2.2837 -1.2977 C.3 1 noname -0.0110 10 C4 -0.0247 2.4375 -1.1351 C.3 1 noname -0.0320 11 C5 1.9036 0.7601 -1.2418 C.3 1 noname -0.0320 12 C6 2.2226 3.0350 -0.0967 C.3 1 noname 0.0697 13 C7 1.7951 2.4291 1.2858 C.3 1 noname 0.0252 14 C8 -1.4553 0.7282 0.1556 C.3 1 noname -0.0103 15 C9 0.4774 -0.9611 0.0049 C.3 1 noname -0.0103 16 C10 -0.9100 -0.5296 -0.5642 C.3 1 noname 0.0706 17 C11 -2.0818 -2.4128 -1.4439 C.2 1 noname 0.0971 18 C12 -2.5969 -3.7415 -1.1231 C.2 1 noname 0.0095 19 C13 -2.7812 -4.7324 -2.0726 C.2 1 noname -0.0180 20 C14 -2.8833 -4.3059 0.1289 C.2 1 noname -0.0498 21 C15 -3.2805 -5.8485 -1.3846 C.2 1 noname -0.0650 22 C16 -2.4240 -4.7760 -3.4644 C.2 1 noname -0.0230 23 C17 -3.5677 -7.0789 -2.0616 C.2 1 noname -0.0115 24 C18 -2.5889 -6.0270 -4.1106 C.2 1 noname -0.0211 25 C19 -3.1738 -7.1444 -3.4308 C.2 1 noname 0.0095 26 H1 -0.8983 2.6504 0.8671 H 1 noname 0.0468 27 H2 2.3488 -0.1878 0.6915 H 1 noname 0.0468 28 H3 1.8370 2.7042 -2.2547 H 1 noname 0.0330 29 H4 -0.5300 1.8607 -1.9096 H 1 noname 0.0286 30 H5 -0.4014 3.4577 -1.2082 H 1 noname 0.0286 31 H6 1.3580 0.2229 -2.0176 H 1 noname 0.0286 32 H7 2.9596 0.5355 -1.3917 H 1 noname 0.0286 33 H8 1.9507 4.0927 -0.1110 H 1 noname 0.0616 34 H9 1.3107 3.1994 1.8859 H 1 noname 0.0457 35 H10 2.6685 2.0025 1.7790 H 1 noname 0.0457 36 H11 -2.3326 1.0986 -0.3747 H 1 noname 0.0309 37 H12 -1.7023 0.4217 1.1720 H 1 noname 0.0309 38 H13 0.3376 -1.4587 0.9646 H 1 noname 0.0309 39 H14 0.9166 -1.7266 -0.6348 H 1 noname 0.0309 40 H15 -0.8021 -0.2568 -1.6249 H 1 noname 0.0611 41 H16 3.9226 3.4079 -1.0366 H 1 noname 0.2105 42 H17 -2.7915 -3.8366 1.0299 H 1 noname 0.0797 43 H18 -3.5725 -6.1940 0.6369 H 1 noname 0.1522 44 H19 -2.0727 -3.9554 -3.9579 H 1 noname 0.0630 45 H20 -4.0259 -7.8602 -1.5925 H 1 noname 0.0670 46 H21 -2.2853 -6.1337 -5.0785 H 1 noname 0.0650 47 H22 -3.7639 -8.9636 -3.5156 H 1 noname 0.2181 @BOND 1 1 12 1 2 1 41 1 3 2 16 1 4 2 17 1 5 3 17 2 6 4 25 1 7 4 47 1 8 5 7 1 9 5 8 1 10 5 13 1 11 6 20 1 12 6 21 1 13 6 43 1 14 7 10 1 15 7 14 1 16 7 26 1 17 8 11 1 18 8 15 1 19 8 27 1 20 9 10 1 21 9 11 1 22 9 12 1 23 9 28 1 24 10 29 1 25 10 30 1 26 11 31 1 27 11 32 1 28 12 13 1 29 12 33 1 30 13 34 1 31 13 35 1 32 14 16 1 33 14 36 1 34 14 37 1 35 15 16 1 36 15 38 1 37 15 39 1 38 16 40 1 39 17 18 1 40 18 19 1 41 18 20 2 42 19 21 2 43 19 22 1 44 20 42 1 45 21 23 1 46 22 24 2 47 22 44 1 48 23 25 2 49 23 45 1 50 24 25 1 51 24 46 1 @SUBSTRUCTURE 1 noname 1