@MOLECULE 73425392 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 4.5951 1.4782 3.1948 O.3 1 noname -0.3959 2 N1 -0.1075 -0.9239 -0.3402 N.3 1 noname -0.2943 3 N2 1.8653 -2.9602 0.7433 N.3 1 noname -0.0776 4 C1 -0.3145 1.4407 0.7993 C.3 1 noname -0.0308 5 C2 1.2145 -0.5769 0.3351 C.3 1 noname 0.0485 6 C3 -0.4822 1.5850 -0.7536 C.3 1 noname -0.0078 7 C4 1.0681 0.8090 1.0529 C.3 1 noname -0.0286 8 C5 -1.3571 0.4313 1.4132 C.3 1 noname -0.0368 9 C6 -0.4053 0.1389 -1.3731 C.3 1 noname 0.0054 10 C7 -1.2524 -0.9250 0.6453 C.3 1 noname -0.0008 11 C8 1.8614 -1.6616 1.1415 C.2 1 noname -0.1083 12 C9 0.4425 2.5278 -1.3924 C.2 1 noname -0.0924 13 C10 2.6647 -1.5647 2.3121 C.2 1 noname -0.0247 14 C11 3.0597 -2.8649 2.6109 C.2 1 noname -0.0296 15 C12 2.5861 -3.6971 1.5974 C.2 1 noname -0.0874 16 C13 3.1698 -0.4147 3.1236 C.3 1 noname 0.0321 17 C14 0.4960 3.8218 -1.0701 C.2 1 noname -0.0973 18 C15 3.8170 -3.3615 3.6935 C.2 1 noname -0.0395 19 C16 2.8841 -5.0683 1.6017 C.2 1 noname -0.0438 20 C17 4.3349 0.3026 2.4348 C.3 1 noname 0.0473 21 C18 4.0738 -4.7418 3.7280 C.2 1 noname -0.0540 22 C19 3.6074 -5.5860 2.6970 C.2 1 noname -0.0511 23 H1 -0.3714 2.3856 1.3448 H 1 noname 0.0310 24 H2 1.9687 -0.4504 -0.4564 H 1 noname 0.0531 25 H3 -1.4916 1.9682 -0.8920 H 1 noname 0.0361 26 H4 0.9994 0.6955 2.1057 H 1 noname 0.0289 27 H5 1.9197 1.4652 0.8371 H 1 noname 0.0289 28 H6 -2.3579 0.8463 1.3661 H 1 noname 0.0282 29 H7 -1.1569 0.2429 2.4807 H 1 noname 0.0282 30 H8 -1.3482 -0.0884 -1.8665 H 1 noname 0.0437 31 H9 0.3425 0.0969 -2.1654 H 1 noname 0.0437 32 H10 -2.1920 -1.0900 0.1081 H 1 noname 0.0430 33 H11 -1.1560 -1.7527 1.3546 H 1 noname 0.0430 34 H12 1.0523 2.2236 -2.1185 H 1 noname 0.0573 35 H13 1.4206 -3.3018 -0.0429 H 1 noname 0.1525 36 H14 2.4139 0.3123 3.3762 H 1 noname 0.0340 37 H15 3.6116 -0.7989 4.0430 H 1 noname 0.0340 38 H16 1.1106 4.4351 -1.5434 H 1 noname 0.0534 39 H17 -0.0892 4.1781 -0.3587 H 1 noname 0.0534 40 H18 4.1512 -2.7401 4.4378 H 1 noname 0.0629 41 H19 2.5681 -5.6707 0.8408 H 1 noname 0.0642 42 H20 4.0424 0.5817 1.4226 H 1 noname 0.0566 43 H21 5.2044 -0.3523 2.3791 H 1 noname 0.0566 44 H22 4.5981 -5.1306 4.5111 H 1 noname 0.0622 45 H23 3.7874 -6.5880 2.7504 H 1 noname 0.0623 46 H24 5.3378 1.9720 2.7886 H 1 noname 0.2100 @BOND 1 1 20 1 2 1 46 1 3 2 5 1 4 2 9 1 5 2 10 1 6 3 11 1 7 3 15 1 8 3 35 1 9 4 6 1 10 4 7 1 11 4 8 1 12 4 23 1 13 5 7 1 14 5 11 1 15 5 24 1 16 6 9 1 17 6 12 1 18 6 25 1 19 7 26 1 20 7 27 1 21 8 10 1 22 8 28 1 23 8 29 1 24 9 30 1 25 9 31 1 26 10 32 1 27 10 33 1 28 11 13 2 29 12 17 2 30 12 34 1 31 13 14 1 32 13 16 1 33 14 15 1 34 14 18 2 35 15 19 2 36 16 20 1 37 16 36 1 38 16 37 1 39 17 38 1 40 17 39 1 41 18 21 1 42 18 40 1 43 19 22 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 22 2 48 21 44 1 49 22 45 1 @SUBSTRUCTURE 1 noname 1