@MOLECULE 76959351 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 3.8063 -0.3872 0.2754 O.3 1 noname -0.3657 2 N1 5.1017 1.3345 3.4545 N.3 1 noname -0.3070 3 N2 0.2441 0.5198 0.7562 N.2 1 noname -0.2402 4 C1 1.9499 -1.6406 -0.8518 C.2 1 noname -0.0490 5 C2 2.3538 -0.6702 0.2874 C.3 1 noname 0.1251 6 C3 2.5578 -2.9437 -0.8872 C.2 1 noname -0.0453 7 C4 0.9662 -1.4200 -1.9032 C.2 1 noname -0.0453 8 C5 3.5893 -3.3841 0.0739 C.3 1 noname 0.0073 9 C6 0.3424 -0.1281 -2.2697 C.3 1 noname 0.0073 10 C7 1.5455 0.5701 0.3538 C.2 1 noname 0.0182 11 C8 2.2045 -3.9225 -1.8567 C.2 1 noname -0.0703 12 C9 0.5319 -2.4624 -2.7736 C.2 1 noname -0.0703 13 C10 4.4962 -0.1079 1.5439 C.3 1 noname 0.0608 14 C11 1.1717 -3.7059 -2.7790 C.2 1 noname -0.0642 15 C12 4.3290 1.2925 2.2141 C.3 1 noname 0.0212 16 C13 2.9152 -4.0405 1.2804 C.3 1 noname -0.0613 17 C14 1.1909 0.5627 -3.3392 C.3 1 noname -0.0613 18 C15 2.0345 1.7904 -0.1671 C.2 1 noname -0.0122 19 C16 1.2238 2.9310 -0.1729 C.2 1 noname -0.0375 20 C17 4.9452 2.6457 4.0820 C.3 1 noname -0.0135 21 C18 4.6184 0.2977 4.3650 C.3 1 noname -0.0135 22 C19 -0.5967 1.5848 0.7194 C.2 1 noname 0.0006 23 C20 -0.1146 2.8112 0.2299 C.2 1 noname -0.0259 24 H1 2.1431 -1.1806 1.2358 H 1 noname 0.0723 25 H2 4.1684 -2.5223 0.4056 H 1 noname 0.0313 26 H3 4.2516 -4.1032 -0.4080 H 1 noname 0.0313 27 H4 -0.6596 -0.3062 -2.6599 H 1 noname 0.0313 28 H5 0.2808 0.5089 -1.3874 H 1 noname 0.0313 29 H6 2.6505 -4.8505 -1.9092 H 1 noname 0.0625 30 H7 -0.2493 -2.3449 -3.4399 H 1 noname 0.0625 31 H8 4.2568 -0.8876 2.2670 H 1 noname 0.0580 32 H9 5.5663 -0.1885 1.3529 H 1 noname 0.0580 33 H10 0.8990 -4.4554 -3.4442 H 1 noname 0.0622 34 H11 3.2760 1.4658 2.4359 H 1 noname 0.0454 35 H12 4.6894 2.0655 1.5353 H 1 noname 0.0454 36 H13 3.6764 -4.3655 1.9897 H 1 noname 0.0234 37 H14 2.2529 -3.3214 1.7624 H 1 noname 0.0234 38 H15 2.3361 -4.9023 0.9487 H 1 noname 0.0234 39 H16 0.7316 1.5137 -3.6091 H 1 noname 0.0234 40 H17 1.2525 -0.0743 -4.2216 H 1 noname 0.0234 41 H18 2.1929 0.7408 -2.9490 H 1 noname 0.0234 42 H19 2.9728 1.8301 -0.5680 H 1 noname 0.0642 43 H20 1.6094 3.8258 -0.4776 H 1 noname 0.0623 44 H21 5.5213 2.6769 5.0068 H 1 noname 0.0394 45 H22 3.8922 2.8190 4.3038 H 1 noname 0.0394 46 H23 5.3056 3.4186 3.4032 H 1 noname 0.0394 47 H24 5.1944 0.3290 5.2898 H 1 noname 0.0394 48 H25 3.5653 0.4710 4.5868 H 1 noname 0.0394 49 H26 4.7350 -0.6799 3.8971 H 1 noname 0.0394 50 H27 -1.5932 1.4640 0.9355 H 1 noname 0.0839 51 H28 -0.7331 3.6211 0.1686 H 1 noname 0.0638 @BOND 1 5 1 1 2 1 13 1 3 2 15 1 4 2 20 1 5 2 21 1 6 3 10 1 7 3 22 2 8 4 5 1 9 4 6 2 10 4 7 1 11 5 10 1 12 5 24 1 13 6 8 1 14 6 11 1 15 7 9 1 16 7 12 2 17 8 16 1 18 8 25 1 19 8 26 1 20 9 17 1 21 9 27 1 22 9 28 1 23 10 18 2 24 11 14 2 25 11 29 1 26 12 14 1 27 12 30 1 28 13 15 1 29 13 31 1 30 13 32 1 31 14 33 1 32 15 34 1 33 15 35 1 34 16 36 1 35 16 37 1 36 16 38 1 37 17 39 1 38 17 40 1 39 17 41 1 40 18 19 1 41 18 42 1 42 19 23 2 43 19 43 1 44 20 44 1 45 20 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 21 49 1 50 22 23 1 51 22 50 1 52 23 51 1 @SUBSTRUCTURE 1 noname 1