@MOLECULE 121231159 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9351 -0.4000 5.5622 O.3 1 noname -0.2044 2 O2 -1.6131 -0.0547 2.1383 O.2 1 noname -0.2955 3 O3 -1.3799 1.5078 6.6736 O.2 1 noname -0.2478 4 N1 -7.3442 0.0187 -0.5558 N.3 1 noname -0.0558 5 N2 -2.8373 0.8569 3.7825 N.3 1 noname -0.0685 6 C1 -7.4792 0.8935 -2.8285 C.3 1 noname -0.0252 7 C2 -8.0382 0.6400 -4.2827 C.3 1 noname -0.0489 8 C3 -6.0049 1.4609 -2.7545 C.3 1 noname -0.0489 9 C4 -7.6290 -0.3571 -1.9157 C.3 1 noname -0.0563 10 C5 -7.1842 1.1918 -5.4749 C.3 1 noname -0.0530 11 C6 -5.0531 0.8852 -3.8452 C.3 1 noname -0.0530 12 C7 -5.6316 1.0972 -5.2759 C.3 1 noname -0.0533 13 C8 -6.1252 -0.0330 0.0585 C.2 1 noname -0.0720 14 C9 -8.2503 0.5517 0.3068 C.2 1 noname -0.0770 15 C10 -6.2407 0.5345 1.3582 C.2 1 noname -0.0132 16 C11 -7.5900 0.8639 1.5275 C.2 1 noname -0.0183 17 C12 -2.1676 2.9891 4.6615 C.3 1 noname -0.0128 18 C13 -4.8441 -0.4868 -0.4215 C.2 1 noname -0.0302 19 C14 -5.1204 0.6697 2.2387 C.2 1 noname -0.0008 20 C15 -1.7503 1.5496 4.3541 C.3 1 noname 0.1052 21 C16 -9.6548 0.8043 0.1442 C.2 1 noname -0.0348 22 C17 -3.8494 0.2191 1.7431 C.2 1 noname -0.0063 23 C18 -8.2971 1.3730 2.6564 C.2 1 noname -0.0338 24 C19 -3.7122 -0.3397 0.4434 C.2 1 noname -0.0141 25 C20 -2.5915 3.6848 3.3664 C.3 1 noname -0.0581 26 C21 -0.9881 3.7407 5.2817 C.3 1 noname -0.0581 27 C22 -3.3407 2.9813 5.6437 C.3 1 noname -0.0581 28 C23 -10.3707 1.2996 1.2709 C.2 1 noname -0.0472 29 C24 -2.7264 0.3325 2.5543 C.2 1 noname 0.0147 30 C25 -9.7067 1.5645 2.5055 C.2 1 noname -0.0459 31 C26 -1.3459 0.8857 5.5899 C.2 1 noname 0.1484 32 C27 -1.1445 -1.2367 6.6903 C.3 1 noname 0.0454 33 H1 -8.0617 1.6850 -2.3569 H 1 noname 0.0319 34 H2 -6.0297 2.5479 -2.8309 H 1 noname 0.0270 35 H3 -5.5917 1.2625 -1.7656 H 1 noname 0.0270 36 H4 -9.0546 1.0273 -4.3539 H 1 noname 0.0270 37 H5 -8.0311 -0.4431 -4.4052 H 1 noname 0.0270 38 H6 -8.6491 -0.7353 -1.9821 H 1 noname 0.0475 39 H7 -6.9092 -1.0866 -2.2869 H 1 noname 0.0475 40 H8 -4.9006 -0.1796 -3.6690 H 1 noname 0.0267 41 H9 -4.0651 1.3391 -3.7688 H 1 noname 0.0267 42 H10 -7.4650 0.6752 -6.3927 H 1 noname 0.0267 43 H11 -7.4119 2.2560 -5.5365 H 1 noname 0.0267 44 H12 -5.2245 0.3418 -5.9480 H 1 noname 0.0266 45 H13 -5.2561 2.0552 -5.6354 H 1 noname 0.0266 46 H14 -4.7467 -0.9001 -1.3489 H 1 noname 0.0642 47 H15 -0.9146 1.5551 3.6543 H 1 noname 0.0583 48 H16 -5.2197 1.0666 3.1730 H 1 noname 0.0637 49 H17 -10.1226 0.6350 -0.7463 H 1 noname 0.0642 50 H18 -7.8198 1.5906 3.5312 H 1 noname 0.0629 51 H19 -2.7924 -0.6408 0.1215 H 1 noname 0.0631 52 H20 -2.8888 4.7104 3.5854 H 1 noname 0.0236 53 H21 -3.4318 3.1494 2.9245 H 1 noname 0.0236 54 H22 -3.6381 4.0069 5.8627 H 1 noname 0.0236 55 H23 -1.7558 3.6904 2.6666 H 1 noname 0.0236 56 H24 -1.2855 4.7662 5.5007 H 1 noname 0.0236 57 H25 -0.6862 3.2450 6.2044 H 1 noname 0.0236 58 H26 -0.1524 3.7462 4.5820 H 1 noname 0.0236 59 H27 -4.1810 2.4459 5.2018 H 1 noname 0.0236 60 H28 -3.0388 2.4857 6.5663 H 1 noname 0.0236 61 H29 -3.6654 0.7600 4.2783 H 1 noname 0.1322 62 H30 -11.3738 1.4676 1.1942 H 1 noname 0.0623 63 H31 -10.2509 1.8990 3.3008 H 1 noname 0.0622 64 H32 -0.7495 -2.2313 6.4833 H 1 noname 0.0536 65 H33 -2.2122 -1.3058 6.8982 H 1 noname 0.0536 66 H34 -0.6324 -0.8152 7.5553 H 1 noname 0.0536 @BOND 1 1 31 1 2 1 32 1 3 2 29 2 4 3 31 2 5 4 9 1 6 4 13 1 7 4 14 1 8 20 5 1 9 5 29 1 10 5 61 1 11 6 7 1 12 6 8 1 13 6 9 1 14 6 33 1 15 7 10 1 16 7 36 1 17 7 37 1 18 8 11 1 19 8 34 1 20 8 35 1 21 9 38 1 22 9 39 1 23 10 12 1 24 10 42 1 25 10 43 1 26 11 12 1 27 11 40 1 28 11 41 1 29 12 44 1 30 12 45 1 31 13 15 2 32 13 18 1 33 14 16 1 34 14 21 2 35 15 16 1 36 15 19 1 37 16 23 2 38 17 20 1 39 17 25 1 40 17 26 1 41 17 27 1 42 18 24 2 43 18 46 1 44 19 22 2 45 19 48 1 46 20 31 1 47 20 47 1 48 21 28 1 49 21 49 1 50 22 24 1 51 22 29 1 52 23 30 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 55 1 58 26 56 1 59 26 57 1 60 26 58 1 61 27 54 1 62 27 59 1 63 27 60 1 64 28 30 2 65 28 62 1 66 30 63 1 67 32 64 1 68 32 65 1 69 32 66 1 @SUBSTRUCTURE 1 noname 1