@MOLECULE 91668169 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 0.1585 -1.2054 -0.8574 O.2 1 noname -0.2961 2 O2 -3.2334 3.9948 -2.4093 O.3 1 noname -0.2399 3 O3 -4.0353 5.9871 -1.6494 O.3 1 noname -0.3328 4 O4 -4.2302 1.8205 -0.9786 O.3 1 noname -0.2656 5 O5 -1.1591 4.6272 0.1499 O.3 1 noname -0.3849 6 O6 -0.4220 7.3457 -0.1860 O.3 1 noname -0.3873 7 O7 -2.8190 8.9848 -1.0452 O.3 1 noname -0.3869 8 O8 -3.8978 5.9532 -4.5535 O.3 1 noname -0.2098 9 O9 -1.8195 6.5970 -4.1407 O.2 1 noname -0.2442 10 N1 6.4692 -0.2951 -2.2428 N.3 1 noname -0.2990 11 C1 3.8781 1.0988 -1.8549 C.3 1 noname -0.0383 12 C2 2.6035 0.4511 -1.2899 C.3 1 noname -0.0399 13 C3 1.4075 0.3195 -2.2454 C.3 1 noname 0.0266 14 C4 4.9908 1.1140 -0.7449 C.3 1 noname -0.0375 15 C5 4.2457 0.4135 -3.2144 C.3 1 noname -0.0375 16 C6 5.7388 0.3970 -3.3820 C.3 1 noname -0.0012 17 C7 6.0268 -0.0230 -0.8451 C.3 1 noname -0.0012 18 C8 1.0165 1.6624 -2.8727 C.3 1 noname -0.0169 19 C9 0.2323 -0.1414 -1.5089 C.2 1 noname 0.0963 20 C10 -0.3494 1.8084 -2.4507 C.2 1 noname -0.0127 21 C11 -0.7797 0.7716 -1.6426 C.2 1 noname -0.0147 22 C12 7.9095 0.0466 -2.2762 C.3 1 noname 0.0234 23 C13 -1.1851 2.8747 -2.8002 C.2 1 noname -0.0010 24 C14 -2.0861 0.7368 -1.1348 C.2 1 noname 0.0218 25 C15 -2.4666 2.8903 -2.2288 C.2 1 noname 0.0470 26 C16 -3.1209 4.9161 -1.3033 C.3 1 noname 0.1929 27 C17 -1.6766 5.4001 -0.9312 C.3 1 noname 0.1338 28 C18 -1.7275 6.8830 -0.5185 C.3 1 noname 0.1139 29 C19 8.5962 -0.5374 -3.4762 C.2 1 noname -0.0487 30 C20 -2.9526 1.8064 -1.4575 C.2 1 noname 0.0423 31 C21 -2.3444 7.7807 -1.6245 C.3 1 noname 0.1186 32 C22 -3.4755 7.0725 -2.4395 C.3 1 noname 0.1743 33 C23 9.9320 -0.1997 -3.7801 C.2 1 noname -0.0531 34 C24 7.9374 -1.4691 -4.3164 C.2 1 noname -0.0531 35 C25 -3.0151 6.5787 -3.7612 C.2 1 noname 0.1515 36 C26 10.5198 -0.7422 -4.9572 C.2 1 noname -0.0595 37 C27 8.4252 -1.8283 -5.5597 C.2 1 noname -0.0595 38 C28 9.7532 -1.5139 -5.8555 C.2 1 noname -0.0613 39 C29 -5.1170 1.1918 -1.9132 C.3 1 noname 0.0424 40 H1 3.7061 2.1377 -2.1352 H 1 noname 0.0304 41 H2 2.3194 1.0424 -0.4226 H 1 noname 0.0277 42 H3 2.8680 -0.5598 -0.9653 H 1 noname 0.0277 43 H4 1.6125 -0.3726 -3.0542 H 1 noname 0.0390 44 H5 3.8826 -0.6297 -3.3027 H 1 noname 0.0282 45 H6 3.8989 0.9914 -4.0732 H 1 noname 0.0282 46 H7 4.5348 1.0682 0.2429 H 1 noname 0.0282 47 H8 5.5280 2.0633 -0.8016 H 1 noname 0.0282 48 H9 5.8794 -0.1015 -4.3319 H 1 noname 0.0430 49 H10 6.1006 1.4243 -3.4251 H 1 noname 0.0430 50 H11 5.6109 -0.9328 -0.4120 H 1 noname 0.0430 51 H12 6.8868 0.2443 -0.2310 H 1 noname 0.0430 52 H13 1.0544 1.5807 -3.9590 H 1 noname 0.0323 53 H14 1.5953 2.5230 -2.5375 H 1 noname 0.0323 54 H15 8.0258 1.1303 -2.2826 H 1 noname 0.0481 55 H16 8.4283 -0.2870 -1.3775 H 1 noname 0.0481 56 H17 -0.8655 3.6355 -3.4116 H 1 noname 0.0654 57 H18 -2.4109 -0.0336 -0.5600 H 1 noname 0.0658 58 H19 -0.9738 5.2992 -1.7609 H 1 noname 0.0682 59 H20 -3.5387 4.4708 -0.3960 H 1 noname 0.0956 60 H21 -2.3596 6.9437 0.3657 H 1 noname 0.0658 61 H22 -1.5325 8.1054 -2.2694 H 1 noname 0.0662 62 H23 -4.2878 7.7878 -2.6300 H 1 noname 0.0743 63 H24 10.5000 0.3663 -3.1410 H 1 noname 0.0626 64 H25 7.0173 -1.8662 -4.0624 H 1 noname 0.0626 65 H26 -0.2572 4.9393 0.3724 H 1 noname 0.2108 66 H27 -0.4664 8.2893 0.0748 H 1 noname 0.2106 67 H28 -3.5022 8.7772 -0.3739 H 1 noname 0.2107 68 H29 11.4893 -0.5679 -5.1498 H 1 noname 0.0622 69 H30 7.8113 -2.3856 -6.1999 H 1 noname 0.0622 70 H31 10.1617 -1.9252 -6.6887 H 1 noname 0.0622 71 H32 -6.1329 1.2100 -1.5186 H 1 noname 0.0535 72 H33 -5.0858 1.7287 -2.8613 H 1 noname 0.0535 73 H34 -4.8065 0.1588 -2.0702 H 1 noname 0.0535 74 H35 -3.5410 5.3732 -5.2575 H 1 noname 0.2214 @BOND 1 1 19 2 2 2 25 1 3 26 2 1 4 3 26 1 5 3 32 1 6 4 30 1 7 4 39 1 8 27 5 1 9 5 65 1 10 28 6 1 11 6 66 1 12 31 7 1 13 7 67 1 14 8 35 1 15 8 74 1 16 9 35 2 17 10 16 1 18 10 17 1 19 10 22 1 20 11 12 1 21 11 14 1 22 11 15 1 23 11 40 1 24 12 13 1 25 12 41 1 26 12 42 1 27 13 18 1 28 13 19 1 29 13 43 1 30 14 17 1 31 14 46 1 32 14 47 1 33 15 16 1 34 15 44 1 35 15 45 1 36 16 48 1 37 16 49 1 38 17 50 1 39 17 51 1 40 18 20 1 41 18 52 1 42 18 53 1 43 19 21 1 44 20 21 1 45 20 23 2 46 21 24 2 47 22 29 1 48 22 54 1 49 22 55 1 50 23 25 1 51 23 56 1 52 24 30 1 53 24 57 1 54 25 30 2 55 26 27 1 56 26 59 1 57 27 28 1 58 27 58 1 59 28 31 1 60 28 60 1 61 29 33 2 62 29 34 1 63 31 32 1 64 31 61 1 65 32 35 1 66 32 62 1 67 33 36 1 68 33 63 1 69 34 37 2 70 34 64 1 71 36 38 2 72 36 68 1 73 37 38 1 74 37 69 1 75 38 70 1 76 39 71 1 77 39 72 1 78 39 73 1 @SUBSTRUCTURE 1 noname 1