@MOLECULE 119026206 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 5.3448 -5.7545 -3.4212 O.3 1 noname -0.3831 2 O2 6.9191 -8.7134 -3.5156 O.2 1 noname -0.2776 3 O3 2.8110 -9.7770 -2.5035 O.2 1 noname -0.2875 4 O4 3.8503 -11.0682 10.1397 O.3 1 noname -0.2317 5 O5 5.2947 -9.1168 11.5167 O.3 1 noname -0.2655 6 N1 4.7905 -8.3699 -2.3560 N.3 1 noname 0.0885 7 N2 6.3118 -8.6786 3.5476 N.3 1 noname -0.3007 8 N3 4.9811 -8.8868 6.0506 N.3 1 noname -0.0604 9 N4 4.2936 -9.9712 8.1196 N.2 1 noname -0.1980 10 N5 5.5757 -7.9849 8.0951 N.2 1 noname -0.2393 11 C1 3.8848 -7.2301 -4.8259 C.3 1 noname 0.0131 12 C2 3.9097 -8.3599 -5.8995 C.3 1 noname -0.0441 13 C3 3.3098 -6.0310 -5.6048 C.3 1 noname -0.0441 14 C4 5.3251 -6.9232 -4.2479 C.3 1 noname 0.1339 15 C5 3.1792 -7.8521 -7.1374 C.3 1 noname -0.0526 16 C6 3.4878 -6.3623 -7.0891 C.3 1 noname -0.0526 17 C7 2.8614 -7.5893 -3.6970 C.3 1 noname 0.0305 18 C8 5.8365 -8.1035 -3.3802 C.2 1 noname 0.0987 19 C9 3.4191 -8.7265 -2.8021 C.2 1 noname 0.0862 20 C10 5.2821 -9.2420 -1.3065 C.3 1 noname 0.0137 21 C11 5.3080 -8.3242 -0.0899 C.3 1 noname -0.0382 22 C12 6.0669 -9.0152 1.0177 C.3 1 noname -0.0391 23 C13 5.7849 -8.1729 2.2647 C.3 1 noname -0.0016 24 C14 6.2265 -7.5033 4.4739 C.3 1 noname 0.0116 25 C15 5.6852 -10.0048 3.9111 C.3 1 noname 0.0116 26 C16 5.2540 -10.1516 5.3946 C.3 1 noname 0.0188 27 C17 4.9615 -7.5761 5.3738 C.3 1 noname 0.0188 28 C18 4.8946 -8.9456 7.4057 C.2 1 noname 0.0759 29 C19 4.4214 -10.0468 9.4666 C.2 1 noname 0.0938 30 C20 5.7301 -8.0067 9.4414 C.2 1 noname 0.0463 31 C21 5.1560 -9.0526 10.1754 C.2 1 noname 0.0506 32 C22 4.7682 -12.1480 10.2292 C.3 1 noname 0.0441 33 H1 3.3983 -9.2410 -5.5118 H 1 noname 0.0273 34 H2 4.9483 -8.5492 -6.1707 H 1 noname 0.0273 35 H3 2.2482 -5.9273 -5.3804 H 1 noname 0.0273 36 H4 3.7874 -5.0906 -5.3298 H 1 noname 0.0273 37 H5 6.0516 -6.7483 -5.0458 H 1 noname 0.0704 38 H6 2.1070 -8.0052 -7.0150 H 1 noname 0.0267 39 H7 3.4969 -8.3348 -8.0617 H 1 noname 0.0267 40 H8 2.7462 -5.8185 -7.6743 H 1 noname 0.0267 41 H9 4.5226 -6.1895 -7.3848 H 1 noname 0.0267 42 H10 1.9214 -7.9088 -4.1469 H 1 noname 0.0368 43 H11 2.7796 -6.6952 -3.0789 H 1 noname 0.0368 44 H12 4.5671 -10.0475 -1.1389 H 1 noname 0.0441 45 H13 6.3004 -9.5945 -1.4705 H 1 noname 0.0441 46 H14 6.2542 -5.6055 -3.0877 H 1 noname 0.2111 47 H15 4.2874 -8.1262 0.2376 H 1 noname 0.0280 48 H16 5.8146 -7.3842 -0.3086 H 1 noname 0.0280 49 H17 5.6680 -10.0196 1.1598 H 1 noname 0.0280 50 H18 7.1315 -9.1112 0.8045 H 1 noname 0.0280 51 H19 4.7118 -8.0039 2.3539 H 1 noname 0.0430 52 H20 6.2271 -7.1923 2.0888 H 1 noname 0.0430 53 H21 6.2054 -6.5823 3.8914 H 1 noname 0.0444 54 H22 4.8285 -10.1915 3.2635 H 1 noname 0.0444 55 H23 7.0712 -7.5727 5.1593 H 1 noname 0.0444 56 H24 6.3593 -10.8119 3.6242 H 1 noname 0.0444 57 H25 4.0690 -7.5012 4.7527 H 1 noname 0.0449 58 H26 4.3725 -10.7900 5.4553 H 1 noname 0.0449 59 H27 6.0287 -10.6437 5.9827 H 1 noname 0.0449 60 H28 4.8830 -6.7562 6.0878 H 1 noname 0.0449 61 H29 6.2569 -7.2719 9.9135 H 1 noname 0.0870 62 H30 5.8267 -8.3545 11.8270 H 1 noname 0.2184 63 H31 4.3071 -12.9727 10.7727 H 1 noname 0.0535 64 H32 5.0381 -12.4794 9.2266 H 1 noname 0.0535 65 H33 5.6639 -11.8206 10.7571 H 1 noname 0.0535 @BOND 1 1 14 1 2 1 46 1 3 2 18 2 4 3 19 2 5 4 29 1 6 4 32 1 7 5 31 1 8 5 62 1 9 6 18 1 10 6 19 1 11 6 20 1 12 7 23 1 13 7 24 1 14 7 25 1 15 8 26 1 16 8 27 1 17 8 28 1 18 9 28 1 19 9 29 2 20 10 28 2 21 10 30 1 22 11 12 1 23 11 13 1 24 11 14 1 25 11 17 1 26 12 15 1 27 12 33 1 28 12 34 1 29 13 16 1 30 13 35 1 31 13 36 1 32 14 18 1 33 14 37 1 34 15 16 1 35 15 38 1 36 15 39 1 37 16 40 1 38 16 41 1 39 17 19 1 40 17 42 1 41 17 43 1 42 20 21 1 43 20 44 1 44 20 45 1 45 21 22 1 46 21 47 1 47 21 48 1 48 22 23 1 49 22 49 1 50 22 50 1 51 23 51 1 52 23 52 1 53 24 27 1 54 24 53 1 55 24 55 1 56 25 26 1 57 25 54 1 58 25 56 1 59 26 58 1 60 26 59 1 61 27 57 1 62 27 60 1 63 29 31 1 64 30 31 2 65 30 61 1 66 32 63 1 67 32 64 1 68 32 65 1 @SUBSTRUCTURE 1 noname 1