@MOLECULE 91809636 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2299 3.0599 -1.7525 O.3 1 noname -0.3659 2 O2 -1.0373 4.2214 -3.1506 O.3 1 noname -0.3668 3 O3 -2.4821 2.9293 0.7713 O.3 1 noname -0.2066 4 O4 0.0991 -0.5117 -1.5548 O.3 1 noname -0.2090 5 O5 -0.8896 1.8888 2.1119 O.2 1 noname -0.2607 6 O6 2.1584 -0.4835 -0.3933 O.2 1 noname -0.2607 7 O7 1.4020 -5.0831 1.1247 O.3 1 noname -0.3919 8 O8 -0.0462 -2.5942 4.6904 O.3 1 noname -0.2094 9 O9 -2.4131 -2.3042 5.0153 O.2 1 noname -0.2609 10 C1 -1.8897 1.9773 -1.5457 C.3 1 noname 0.0390 11 C2 -2.8637 2.9972 -2.2015 C.3 1 noname 0.1263 12 C3 -0.6351 1.7467 -2.5471 C.3 1 noname 0.0354 13 C4 -2.1185 4.3273 -2.1964 C.3 1 noname 0.0928 14 C5 -1.5121 2.9109 -0.3112 C.3 1 noname 0.0792 15 C6 -4.0283 2.7300 -3.1397 C.3 1 noname 0.0800 16 C7 -1.6162 4.3941 -0.7518 C.3 1 noname 0.0041 17 C8 -0.0367 3.1795 -2.9510 C.3 1 noname 0.0850 18 C9 -2.6164 0.6580 -1.0811 C.3 1 noname -0.0534 19 C10 -1.0582 1.0126 -3.8780 C.3 1 noname -0.0381 20 C11 0.4840 0.8474 -1.8699 C.3 1 noname 0.0659 21 C12 0.7435 3.2448 -4.1723 C.2 1 noname -0.0627 22 C13 -0.0385 1.0657 -5.0515 C.3 1 noname -0.0314 23 C14 0.7363 2.2899 -5.1106 C.2 1 noname -0.0682 24 C15 -2.0928 2.1482 1.8941 C.2 1 noname 0.0956 25 C16 1.5582 2.4934 -6.2630 C.3 1 noname -0.0438 26 C17 1.0980 -1.0733 -0.6935 C.2 1 noname 0.0963 27 C18 -3.1201 1.6683 2.7670 C.2 1 noname 0.0569 28 C19 0.7512 -2.4048 -0.2020 C.2 1 noname 0.0629 29 C20 -2.8515 0.9235 3.8417 C.2 1 noname -0.0145 30 C21 0.5808 -2.9076 1.0355 C.2 1 noname -0.0016 31 C22 -1.6167 0.6228 4.2730 C.2 1 noname -0.0146 32 C23 0.6976 -2.2839 2.3376 C.3 1 noname -0.0049 33 C24 0.2241 -4.2919 1.0701 C.3 1 noname 0.0649 34 C25 -0.0654 -3.1599 3.3929 C.3 1 noname 0.0605 35 C26 -0.9484 -0.4525 4.6666 C.2 1 noname 0.0567 36 C27 -1.2726 -1.8336 4.8144 C.2 1 noname 0.0947 37 H1 -2.7623 5.1881 -2.4035 H 1 noname 0.0636 38 H2 -0.4637 2.7682 -0.0026 H 1 noname 0.0618 39 H3 -4.1441 1.6550 -3.2781 H 1 noname 0.0598 40 H4 -4.2771 3.5007 -3.8692 H 1 noname 0.0598 41 H5 -2.3540 4.9058 -0.1338 H 1 noname 0.0321 42 H6 -0.6575 4.9123 -0.7318 H 1 noname 0.0321 43 H7 0.6443 3.5226 -2.1700 H 1 noname 0.0655 44 H8 -1.8895 -0.0179 -0.6307 H 1 noname 0.0238 45 H9 -3.3850 0.9052 -0.3488 H 1 noname 0.0238 46 H10 -3.0772 0.1744 -1.9424 H 1 noname 0.0238 47 H11 -2.0205 1.3976 -4.2152 H 1 noname 0.0277 48 H12 -1.2716 -0.0313 -3.6481 H 1 noname 0.0277 49 H13 0.8497 1.3397 -0.9688 H 1 noname 0.0580 50 H14 1.3258 0.7617 -2.5572 H 1 noname 0.0580 51 H15 1.3135 4.0406 -4.3203 H 1 noname 0.0602 52 H16 -0.5635 0.9221 -5.9959 H 1 noname 0.0312 53 H17 0.6819 0.2509 -4.9791 H 1 noname 0.0312 54 H18 1.4547 1.6437 -6.9378 H 1 noname 0.0276 55 H19 2.5994 2.5877 -5.9545 H 1 noname 0.0276 56 H20 1.2471 3.4040 -6.7749 H 1 noname 0.0276 57 H21 -4.0624 1.8965 2.5669 H 1 noname 0.0686 58 H22 0.6142 -3.0699 -0.9224 H 1 noname 0.0686 59 H23 -3.6180 0.5675 4.3575 H 1 noname 0.0624 60 H24 -1.0446 1.4301 4.3067 H 1 noname 0.0624 61 H25 1.7496 -2.2155 2.6147 H 1 noname 0.0337 62 H26 0.3613 -1.2473 2.3171 H 1 noname 0.0337 63 H27 -0.3415 -4.5439 0.1731 H 1 noname 0.0611 64 H28 -0.3864 -4.4879 1.9516 H 1 noname 0.0611 65 H29 -1.0979 -3.2981 3.0720 H 1 noname 0.0576 66 H30 0.4247 -4.1335 3.4042 H 1 noname 0.0576 67 H31 -0.0113 -0.2510 4.9142 H 1 noname 0.0686 68 H32 1.1576 -6.0318 1.1484 H 1 noname 0.2104 @BOND 1 11 1 1 2 1 15 1 3 2 13 1 4 2 17 1 5 3 14 1 6 3 24 1 7 4 20 1 8 4 26 1 9 5 24 2 10 6 26 2 11 7 33 1 12 7 68 1 13 8 34 1 14 8 36 1 15 9 36 2 16 10 11 1 17 10 12 1 18 10 14 1 19 10 18 1 20 11 13 1 21 11 15 1 22 12 17 1 23 12 19 1 24 12 20 1 25 13 16 1 26 13 37 1 27 14 16 1 28 14 38 1 29 15 39 1 30 15 40 1 31 16 41 1 32 16 42 1 33 17 21 1 34 17 43 1 35 18 44 1 36 18 45 1 37 18 46 1 38 19 22 1 39 19 47 1 40 19 48 1 41 20 49 1 42 20 50 1 43 21 23 2 44 21 51 1 45 22 23 1 46 22 52 1 47 22 53 1 48 23 25 1 49 24 27 1 50 25 54 1 51 25 55 1 52 25 56 1 53 26 28 1 54 27 29 2 55 27 57 1 56 28 30 2 57 28 58 1 58 29 31 1 59 29 59 1 60 30 32 1 61 30 33 1 62 31 35 2 63 31 60 1 64 32 34 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 35 36 1 72 35 67 1 @SUBSTRUCTURE 1 noname 1