@MOLECULE 50315453 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 1.5450 -1.6106 -0.3938 O.2 1 noname -0.2792 2 C1 1.1583 -0.4222 -0.4210 C.2 1 noname 0.1082 3 C2 0.1531 0.2720 0.3607 C.2 1 noname 0.0287 4 C3 1.5706 0.6899 -1.2389 C.2 1 noname 0.0598 5 C4 -0.6155 -0.2020 1.4616 C.2 1 noname 0.0574 6 C5 0.0028 1.5785 -0.1481 C.2 1 noname 0.0608 7 O2 0.8482 1.8232 -1.1635 O.3 1 noname -0.1810 8 C6 2.6707 0.5899 -2.0038 C.2 1 noname 0.0246 9 O3 -0.4521 -1.4458 1.9604 O.3 1 noname -0.2747 10 C7 -1.5690 0.7101 2.0099 C.2 1 noname 0.0003 11 C8 -0.9508 2.4937 0.3823 C.2 1 noname 0.0030 12 C9 3.3207 1.5821 -2.6978 C.2 1 noname -0.0361 13 C10 -1.7387 2.0281 1.4766 C.2 1 noname 0.0353 14 C11 4.3949 1.4437 -3.5840 C.2 1 noname -0.0214 15 C12 3.1660 2.9608 -2.5005 C.2 1 noname -0.0905 16 O4 -2.6637 2.8472 2.0207 O.3 1 noname -0.2805 17 C13 4.8839 2.7481 -3.8714 C.2 1 noname -0.0976 18 C14 5.0121 0.2740 -4.1026 C.2 1 noname -0.0033 19 N1 4.1106 3.6297 -3.1853 N.3 1 noname -0.0638 20 C15 2.1331 3.5791 -1.6744 C.3 1 noname 0.0108 21 C16 6.0210 2.9461 -4.7140 C.2 1 noname -0.0334 22 C17 6.1523 0.4667 -4.9333 C.2 1 noname 0.0096 23 C18 4.2482 5.0376 -3.0857 C.3 1 noname -0.0602 24 C19 6.6487 1.7752 -5.2372 C.2 1 noname -0.0157 25 O5 6.7815 -0.6114 -5.4475 O.3 1 noname -0.2765 26 C20 3.2320 5.6710 -4.0333 C.3 1 noname -0.0241 27 C21 7.7954 -1.0402 -4.5506 C.3 1 noname 0.0423 28 C22 3.5037 7.1527 -4.2870 C.3 1 noname -0.0002 29 N2 2.7483 7.6011 -5.4887 N.3 1 noname -0.3006 30 C23 2.6109 9.1037 -5.3898 C.3 1 noname 0.0111 31 C24 3.2595 7.0218 -6.8153 C.3 1 noname 0.0111 32 C25 2.7110 9.8906 -6.7201 C.3 1 noname 0.0112 33 C26 4.2290 7.9705 -7.5710 C.3 1 noname 0.0112 34 N3 3.7041 9.3519 -7.7163 N.3 1 noname -0.2984 35 C27 4.8208 10.2866 -7.8453 C.3 1 noname 0.0216 36 C28 4.2988 11.6416 -8.3273 C.3 1 noname 0.0559 37 O6 5.3835 12.5494 -8.4526 O.3 1 noname -0.3949 38 H1 3.0852 -0.4161 -2.0690 H 1 noname 0.0658 39 H2 -0.4569 -1.4090 2.9197 H 1 noname 0.2182 40 H3 -2.1810 0.3932 2.8544 H 1 noname 0.0677 41 H4 -1.0711 3.4966 -0.0272 H 1 noname 0.0678 42 H5 -2.6098 2.7996 2.9780 H 1 noname 0.2181 43 H6 4.6300 -0.7211 -3.8745 H 1 noname 0.0657 44 H7 2.3750 3.4344 -0.6215 H 1 noname 0.0293 45 H8 2.0837 4.6460 -1.8925 H 1 noname 0.0293 46 H9 1.1695 3.1187 -1.8925 H 1 noname 0.0293 47 H10 6.3923 3.9441 -4.9469 H 1 noname 0.0643 48 H11 3.9703 5.2936 -2.0633 H 1 noname 0.0473 49 H12 5.2488 5.2669 -3.4522 H 1 noname 0.0473 50 H13 7.5224 1.8821 -5.8800 H 1 noname 0.0650 51 H14 3.3627 5.1714 -4.9933 H 1 noname 0.0296 52 H15 2.2713 5.6237 -3.5207 H 1 noname 0.0296 53 H16 7.4570 -0.8971 -3.5244 H 1 noname 0.0535 54 H17 8.0071 -2.0960 -4.7195 H 1 noname 0.0535 55 H18 8.7004 -0.4566 -4.7195 H 1 noname 0.0535 56 H19 3.0912 7.7050 -3.4427 H 1 noname 0.0431 57 H20 4.5604 7.2483 -4.5368 H 1 noname 0.0431 58 H21 1.5972 9.2674 -5.0240 H 1 noname 0.0443 59 H22 3.4644 9.4228 -4.7916 H 1 noname 0.0443 60 H23 3.8442 6.1419 -6.5472 H 1 noname 0.0443 61 H24 2.3798 6.9188 -7.4507 H 1 noname 0.0443 62 H25 1.7408 9.7860 -7.2059 H 1 noname 0.0443 63 H26 3.0851 10.8801 -6.4575 H 1 noname 0.0443 64 H27 5.1202 8.0690 -6.9512 H 1 noname 0.0443 65 H28 4.3125 7.5898 -8.5890 H 1 noname 0.0443 66 H29 5.2142 10.4252 -6.8382 H 1 noname 0.0454 67 H30 5.4611 9.8829 -8.6297 H 1 noname 0.0454 68 H31 3.9088 11.5133 -9.3371 H 1 noname 0.0576 69 H32 3.6619 12.0556 -7.5456 H 1 noname 0.0576 70 H33 5.6892 12.8052 -7.5793 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 17 21 1 23 17 19 1 24 18 22 2 25 19 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 23 26 1 30 25 27 1 31 26 28 1 32 28 29 1 33 29 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 34 1 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 11 41 1 46 16 42 1 47 18 43 1 48 20 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 70 35 66 1 71 35 67 1 72 36 68 1 73 36 69 1 74 37 70 1 @SUBSTRUCTURE 1 noname 1