@MOLECULE 70698181 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9565 -8.2035 -2.3154 O.3 1 noname -0.3402 2 O2 -1.6922 -10.1577 -3.4630 O.3 1 noname -0.3440 3 O3 -1.9988 -6.2236 0.7455 O.3 1 noname -0.3595 4 O4 -0.5051 -10.6040 -0.0727 O.3 1 noname -0.3849 5 O5 -1.4225 -12.6003 -1.3918 O.3 1 noname -0.3873 6 O6 1.3556 -12.1192 -3.6581 O.3 1 noname -0.3875 7 O7 0.7592 -5.9590 -2.4305 O.3 1 noname -0.3822 8 O8 0.7298 -4.2138 -0.4322 O.2 1 noname -0.2773 9 O9 0.4440 -8.3476 1.4570 O.3 1 noname -0.2721 10 O10 -3.9351 -9.6413 0.2085 O.3 1 noname -0.2778 11 O11 -1.4622 -11.8035 3.7574 O.3 1 noname -0.1946 12 O12 1.3990 -8.8474 3.8507 O.2 1 noname -0.2919 13 O13 -2.7202 -15.0809 7.4108 O.3 1 noname -0.2754 14 O14 -0.2831 -15.8460 8.5402 O.3 1 noname -0.2752 15 C1 -0.6999 -7.4398 -1.1043 C.3 1 noname 0.1244 16 C2 -1.2922 -9.6134 -2.1851 C.3 1 noname 0.1868 17 C3 -0.2086 -10.4751 -1.4304 C.3 1 noname 0.1334 18 C4 -0.2131 -11.9575 -1.8327 C.3 1 noname 0.1133 19 C5 -1.8481 -7.4705 0.0055 C.3 1 noname 0.1178 20 C6 -0.0366 -12.0957 -3.3542 C.3 1 noname 0.1087 21 C7 -0.7313 -10.9557 -4.1866 C.3 1 noname 0.0866 22 C8 -0.3780 -5.9832 -1.5562 C.3 1 noname 0.1440 23 C9 -0.9103 -5.2661 0.8758 C.3 1 noname 0.1168 24 C10 -0.1504 -5.1007 -0.3901 C.2 1 noname 0.1757 25 C11 -1.8722 -8.5895 1.0261 C.2 1 noname 0.0159 26 C12 -1.4932 -11.5996 -5.3659 C.3 1 noname -0.0359 27 C13 0.0251 -5.3925 2.1291 C.3 1 noname -0.0313 28 C14 -0.7333 -8.7973 1.8512 C.2 1 noname 0.0659 29 C15 -2.8783 -9.6155 1.0799 C.2 1 noname 0.0444 30 C16 -0.6335 -9.7529 2.8685 C.2 1 noname 0.0298 31 C17 -2.7229 -10.7426 1.9264 C.2 1 noname 0.0049 32 C18 -1.6571 -10.8074 2.8369 C.2 1 noname 0.0577 33 C19 0.4820 -9.7138 3.7846 C.2 1 noname 0.0949 34 C20 0.5099 -10.7319 4.7249 C.2 1 noname 0.0723 35 C21 -0.4495 -11.7893 4.6943 C.2 1 noname 0.0080 36 C22 -0.4035 -12.8139 5.6583 C.2 1 noname -0.0317 37 C23 -1.6038 -13.4544 6.0624 C.2 1 noname 0.0031 38 C24 0.8248 -13.2216 6.2449 C.2 1 noname -0.0363 39 C25 -1.5669 -14.4756 7.0335 C.2 1 noname 0.0308 40 C26 0.8586 -14.2291 7.2165 C.2 1 noname -0.0155 41 C27 -0.3360 -14.8615 7.6094 C.2 1 noname 0.0302 42 H1 0.2442 -7.7944 -0.7119 H 1 noname 0.0668 43 H2 -2.2396 -9.6675 -1.6547 H 1 noname 0.0951 44 H3 0.7909 -10.0127 -1.5511 H 1 noname 0.0682 45 H4 0.6229 -12.4318 -1.3007 H 1 noname 0.0658 46 H5 -2.7650 -7.5227 -0.5994 H 1 noname 0.0685 47 H6 -0.4381 -13.0825 -3.5869 H 1 noname 0.0656 48 H7 0.0251 -10.2715 -4.5921 H 1 noname 0.0629 49 H8 -1.2148 -5.5564 -2.1043 H 1 noname 0.0713 50 H9 -1.4594 -4.3241 1.0375 H 1 noname 0.0684 51 H10 -0.8232 -12.2414 -5.9355 H 1 noname 0.0258 52 H11 -2.3125 -12.2134 -4.9881 H 1 noname 0.0258 53 H12 -1.9029 -10.8462 -6.0314 H 1 noname 0.0258 54 H13 0.2059 -11.0047 0.4411 H 1 noname 0.2108 55 H14 0.6944 -4.5347 2.2054 H 1 noname 0.0261 56 H15 -0.5820 -5.5308 3.0347 H 1 noname 0.0261 57 H16 0.7470 -6.2017 2.0407 H 1 noname 0.0261 58 H17 -1.4066 -13.5435 -1.6573 H 1 noname 0.2106 59 H18 1.4771 -12.2071 -4.6265 H 1 noname 0.2106 60 H19 0.5721 -6.5015 -3.2249 H 1 noname 0.2111 61 H20 -3.3838 -11.5260 1.8728 H 1 noname 0.0678 62 H21 1.0694 -9.0977 1.3748 H 1 noname 0.2182 63 H22 -4.5044 -10.4137 0.4082 H 1 noname 0.2182 64 H23 1.2186 -10.6636 5.4626 H 1 noname 0.0691 65 H24 -2.5125 -13.1800 5.6660 H 1 noname 0.0658 66 H25 1.7210 -12.8074 5.9777 H 1 noname 0.0630 67 H26 1.7626 -14.4966 7.6222 H 1 noname 0.0651 68 H27 -3.4709 -14.6911 6.9158 H 1 noname 0.2183 69 H28 0.6455 -15.9770 8.8247 H 1 noname 0.2183 @BOND 1 15 1 1 2 16 1 1 3 2 16 1 4 2 21 1 5 3 19 1 6 3 23 1 7 17 4 1 8 4 54 1 9 18 5 1 10 5 58 1 11 20 6 1 12 6 59 1 13 22 7 1 14 7 60 1 15 8 24 2 16 9 28 1 17 9 62 1 18 10 29 1 19 10 63 1 20 11 32 1 21 11 35 1 22 12 33 2 23 13 39 1 24 13 68 1 25 14 41 1 26 14 69 1 27 15 19 1 28 15 22 1 29 15 42 1 30 16 17 1 31 16 43 1 32 17 18 1 33 17 44 1 34 18 20 1 35 18 45 1 36 19 25 1 37 19 46 1 38 20 21 1 39 20 47 1 40 21 26 1 41 21 48 1 42 22 24 1 43 22 49 1 44 23 24 1 45 23 27 1 46 23 50 1 47 25 28 2 48 25 29 1 49 26 51 1 50 26 52 1 51 26 53 1 52 27 55 1 53 27 56 1 54 27 57 1 55 28 30 1 56 29 31 2 57 30 32 2 58 30 33 1 59 31 32 1 60 31 61 1 61 33 34 1 62 34 35 2 63 34 64 1 64 35 36 1 65 36 37 2 66 36 38 1 67 37 39 1 68 37 65 1 69 38 40 2 70 38 66 1 71 39 41 2 72 40 41 1 73 40 67 1 @SUBSTRUCTURE 1 noname 1