@MOLECULE 67605056 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.0313 1.0317 0.8437 O.3 1 noname -0.2709 2 N1 2.1662 4.4008 1.8426 N.3 1 noname -0.3070 3 C1 -1.9418 0.9514 0.1666 C.2 1 noname -0.0172 4 C2 -3.2949 1.0315 -0.1620 C.2 1 noname -0.0243 5 C3 -1.2486 0.1906 1.2735 C.2 1 noname -0.0116 6 C4 -4.3063 0.3037 0.6035 C.3 1 noname -0.0295 7 C5 -1.1062 1.6449 -0.7441 C.2 1 noname -0.0399 8 C6 -3.9588 1.8264 -1.2293 C.2 1 noname -0.0425 9 C7 0.1904 0.1620 1.4499 C.2 1 noname 0.0118 10 C8 -1.8798 -0.5490 2.3331 C.2 1 noname -0.0393 11 C9 1.1409 2.2118 1.6537 C.3 1 noname 0.0661 12 C10 2.0707 3.2214 0.9876 C.3 1 noname 0.0217 13 C11 -4.5002 -1.1762 0.2588 C.3 1 noname -0.0612 14 C12 0.8710 -0.7438 2.3224 C.2 1 noname -0.0272 15 C13 -1.0945 3.0648 -0.8056 C.2 1 noname -0.0450 16 C14 -0.2947 0.9547 -1.6923 C.2 1 noname -0.0450 17 C15 -5.2416 2.4757 -1.0798 C.2 1 noname -0.0481 18 C16 -3.4413 2.0046 -2.5584 C.2 1 noname -0.0481 19 C17 -1.2217 -1.4859 3.1782 C.2 1 noname -0.0691 20 C18 0.1643 -1.5837 3.1898 C.2 1 noname -0.0523 21 C19 -0.2371 3.7568 -1.6910 C.2 1 noname -0.0569 22 C20 0.5795 1.6447 -2.5645 C.2 1 noname -0.0569 23 C21 -5.9099 3.1996 -2.1041 C.2 1 noname -0.0580 24 C22 -4.0517 2.7988 -3.5662 C.2 1 noname -0.0580 25 C23 0.6265 3.0490 -2.5467 C.2 1 noname -0.0582 26 C24 -5.3025 3.3894 -3.3504 C.2 1 noname -0.0601 27 C25 3.0541 5.3823 1.2215 C.3 1 noname -0.0135 28 C26 0.8377 4.9862 2.0156 C.3 1 noname -0.0135 29 H1 -5.2619 0.8225 0.5283 H 1 noname 0.0313 30 H2 -3.9613 0.2813 1.6372 H 1 noname 0.0313 31 H3 -2.8401 -0.4564 2.5531 H 1 noname 0.0630 32 H4 0.1543 2.6567 1.7829 H 1 noname 0.0585 33 H5 1.4852 1.9663 2.6583 H 1 noname 0.0585 34 H6 1.6622 3.5074 0.0184 H 1 noname 0.0454 35 H7 3.0636 2.7960 0.8415 H 1 noname 0.0454 36 H8 -5.2766 -1.5990 0.8964 H 1 noname 0.0234 37 H9 -4.7968 -1.2701 -0.7858 H 1 noname 0.0234 38 H10 -3.5651 -1.7125 0.4207 H 1 noname 0.0234 39 H11 1.9002 -0.7481 2.3592 H 1 noname 0.0650 40 H12 -1.7249 3.6138 -0.2217 H 1 noname 0.0629 41 H13 -0.3407 -0.0624 -1.7628 H 1 noname 0.0629 42 H14 -5.7510 2.4198 -0.1977 H 1 noname 0.0629 43 H15 -2.5946 1.5335 -2.8693 H 1 noname 0.0629 44 H16 -1.7309 -2.0832 3.8318 H 1 noname 0.0622 45 H17 0.6680 -2.2146 3.8164 H 1 noname 0.0623 46 H18 -0.2309 4.7808 -1.7139 H 1 noname 0.0622 47 H19 1.1817 1.1244 -3.2084 H 1 noname 0.0622 48 H20 -6.8407 3.5960 -1.9483 H 1 noname 0.0622 49 H21 -3.5889 2.9473 -4.4727 H 1 noname 0.0622 50 H22 1.2814 3.5506 -3.1594 H 1 noname 0.0622 51 H23 -5.7629 3.9395 -4.0875 H 1 noname 0.0622 52 H24 3.1254 6.2630 1.8599 H 1 noname 0.0394 53 H25 2.6543 5.6699 0.2491 H 1 noname 0.0394 54 H26 4.0446 4.9459 1.0926 H 1 noname 0.0394 55 H27 0.9090 5.8668 2.6539 H 1 noname 0.0394 56 H28 0.1757 4.2544 2.4786 H 1 noname 0.0394 57 H29 0.4380 5.2737 1.0432 H 1 noname 0.0394 @BOND 1 1 9 1 2 1 11 1 3 2 12 1 4 2 27 1 5 2 28 1 6 3 4 2 7 3 5 1 8 3 7 1 9 4 6 1 10 4 8 1 11 5 9 1 12 5 10 2 13 6 13 1 14 6 29 1 15 6 30 1 16 7 15 2 17 7 16 1 18 8 17 2 19 8 18 1 20 9 14 2 21 10 19 1 22 10 31 1 23 11 12 1 24 11 32 1 25 11 33 1 26 12 34 1 27 12 35 1 28 13 36 1 29 13 37 1 30 13 38 1 31 14 20 1 32 14 39 1 33 15 21 1 34 15 40 1 35 16 22 2 36 16 41 1 37 17 23 1 38 17 42 1 39 18 24 2 40 18 43 1 41 19 20 2 42 19 44 1 43 20 45 1 44 21 25 2 45 21 46 1 46 22 25 1 47 22 47 1 48 23 26 2 49 23 48 1 50 24 26 1 51 24 49 1 52 25 50 1 53 26 51 1 54 27 52 1 55 27 53 1 56 27 54 1 57 28 55 1 58 28 56 1 59 28 57 1 @SUBSTRUCTURE 1 noname 1