@MOLECULE 119057991 121 120 1 SMALL USER_CHARGES @ATOM 1 O1 -8.0547 2.2025 5.1491 O.3 1 noname -0.3921 2 O2 -7.6653 -5.8329 4.6053 O.3 1 noname -0.3921 3 O3 -8.1186 8.4439 1.1127 O.3 1 noname -0.3921 4 O4 -4.5358 -11.7962 7.5589 O.3 1 noname -0.3921 5 O5 -10.9255 -6.5535 7.5714 O.2 1 noname -0.2986 6 O6 -12.4970 2.4227 4.8428 O.2 1 noname -0.2986 7 O7 -9.7678 -9.4223 3.7582 O.2 1 noname -0.2986 8 O8 -9.6292 5.6042 7.2785 O.2 1 noname -0.2986 9 O9 -3.3737 -10.7979 3.3485 O.2 1 noname -0.2986 10 O10 -4.5505 7.7952 3.7549 O.2 1 noname -0.2986 11 O11 -4.7894 7.3497 -1.0584 O.2 1 noname -0.2986 12 O12 -0.6297 -10.2521 7.3982 O.2 1 noname -0.2986 13 C1 -12.1278 -2.0899 6.3528 C.3 1 noname -0.0524 14 C2 -11.3863 -0.8739 5.7968 C.3 1 noname -0.0464 15 C3 -11.0661 -3.1861 6.2920 C.3 1 noname -0.0464 16 C4 -11.5852 -4.5004 6.8414 C.3 1 noname 0.0061 17 C5 -12.2950 0.3377 5.7435 C.3 1 noname 0.0061 18 C6 -8.9255 -6.2617 5.1125 C.3 1 noname 0.0678 19 C7 -9.3997 2.5199 5.5632 C.3 1 noname 0.0678 20 C8 -9.1375 -5.4868 6.4314 C.3 1 noname 0.0326 21 C9 -10.2706 1.6460 4.6203 C.3 1 noname 0.0326 22 C10 -9.0390 -7.7919 5.3305 C.3 1 noname 0.0326 23 C11 -9.8331 4.0229 5.5234 C.3 1 noname 0.0326 24 C12 -10.5380 -5.5370 6.9587 C.2 1 noname 0.1343 25 C13 -11.6939 1.4922 5.0501 C.2 1 noname 0.1343 26 C14 -7.4588 6.1295 5.1567 C.3 1 noname -0.0395 27 C15 -6.6945 -9.5213 4.0652 C.3 1 noname -0.0395 28 C16 -7.6428 -8.5972 3.3024 C.3 1 noname 0.0066 29 C17 -7.6013 5.0700 6.2547 C.3 1 noname 0.0066 30 C18 -3.9157 -11.1147 6.4710 C.3 1 noname 0.0678 31 C19 -6.9210 7.8716 1.6183 C.3 1 noname 0.0678 32 C20 -5.2919 -9.5641 3.4594 C.3 1 noname 0.0066 33 C21 -5.9847 6.3352 4.7688 C.3 1 noname 0.0066 34 C22 -9.0522 4.8843 6.4447 C.2 1 noname 0.1344 35 C23 -8.9002 -8.5767 4.0767 C.2 1 noname 0.1344 36 C24 -4.6888 -11.5089 5.1862 C.3 1 noname 0.0326 37 C25 -6.8054 8.2478 3.1168 C.3 1 noname 0.0326 38 C26 -2.4012 -11.4181 6.3178 C.3 1 noname 0.0326 39 C27 -5.6682 8.3471 0.8433 C.3 1 noname 0.0326 40 C28 -5.7633 7.4843 3.8707 C.2 1 noname 0.1344 41 C29 -4.4309 -10.6426 3.9926 C.2 1 noname 0.1344 42 C30 -1.6808 -11.7981 8.7684 C.3 1 noname 0.0061 43 C31 -6.7721 8.7422 -1.6072 C.3 1 noname 0.0061 44 C32 -0.9708 -13.1704 8.7142 C.3 1 noname -0.0464 45 C33 -6.3408 10.1919 -1.9129 C.3 1 noname -0.0464 46 C34 -1.5596 -11.0799 7.4911 C.2 1 noname 0.1343 47 C35 -5.7458 8.0781 -0.6458 C.2 1 noname 0.1343 48 C36 -7.4526 10.9145 -2.7125 C.3 1 noname -0.0531 49 C37 -1.2625 -13.9615 10.0083 C.3 1 noname -0.0531 50 C38 -0.5066 -15.3081 10.1108 C.3 1 noname -0.0561 51 C39 -7.0812 12.3347 -3.1847 C.3 1 noname -0.0561 52 C40 -8.1416 13.0694 -4.0273 C.3 1 noname -0.0654 53 C41 -0.7208 -16.1331 11.3949 C.3 1 noname -0.0654 54 H1 -13.0045 -2.3447 5.7442 H 1 noname 0.0267 55 H2 -12.4679 -1.9158 7.3811 H 1 noname 0.0267 56 H3 -11.0417 -1.1064 4.7775 H 1 noname 0.0271 57 H4 -10.4999 -0.6435 6.4118 H 1 noname 0.0271 58 H5 -10.7235 -3.3228 5.2536 H 1 noname 0.0271 59 H6 -10.2105 -2.8573 6.8985 H 1 noname 0.0271 60 H7 -12.4006 -4.8450 6.2065 H 1 noname 0.0346 61 H8 -11.9912 -4.2938 7.8314 H 1 noname 0.0346 62 H9 -13.1909 0.0417 5.2007 H 1 noname 0.0346 63 H10 -12.5808 0.6057 6.7608 H 1 noname 0.0346 64 H11 -9.4809 2.1803 6.5913 H 1 noname 0.0609 65 H12 -9.6436 -5.9595 4.3566 H 1 noname 0.0609 66 H13 -10.2448 2.0715 3.6095 H 1 noname 0.0373 67 H14 -8.7995 -4.4716 6.2331 H 1 noname 0.0373 68 H15 -8.4625 -5.8805 7.1967 H 1 noname 0.0373 69 H16 -9.7781 0.6750 4.5481 H 1 noname 0.0373 70 H17 -10.8989 4.1090 5.7945 H 1 noname 0.0373 71 H18 -9.7926 4.4201 4.5048 H 1 noname 0.0373 72 H19 -10.0110 -8.0161 5.7610 H 1 noname 0.0373 73 H20 -8.3056 -8.1214 6.0677 H 1 noname 0.0373 74 H21 -7.1559 -10.5148 4.0537 H 1 noname 0.0275 75 H22 -7.9911 5.8063 4.2492 H 1 noname 0.0275 76 H23 -7.9132 7.0575 5.4806 H 1 noname 0.0275 77 H24 -6.6100 -9.2166 5.1037 H 1 noname 0.0275 78 H25 -7.7948 -8.9627 2.2888 H 1 noname 0.0346 79 H26 -7.2165 -7.6208 3.1681 H 1 noname 0.0346 80 H27 -7.0796 4.1675 6.0014 H 1 noname 0.0346 81 H28 -7.1185 5.4496 7.1716 H 1 noname 0.0346 82 H29 -4.0630 -10.0609 6.6974 H 1 noname 0.0609 83 H30 -7.0528 6.7974 1.4873 H 1 noname 0.0609 84 H31 -5.4031 -9.7041 2.3878 H 1 noname 0.0346 85 H32 -5.5927 5.4372 4.2909 H 1 noname 0.0346 86 H33 -5.4185 6.4916 5.6808 H 1 noname 0.0346 87 H34 -4.8086 -8.6057 3.6172 H 1 noname 0.0346 88 H35 -7.8051 8.1083 3.5091 H 1 noname 0.0373 89 H36 -6.5913 9.3115 3.2205 H 1 noname 0.0373 90 H37 -5.7371 -11.5143 5.4717 H 1 noname 0.0373 91 H38 -4.4509 -12.5447 4.9154 H 1 noname 0.0373 92 H39 -2.2574 -12.4706 6.0794 H 1 noname 0.0373 93 H40 -2.0303 -10.8495 5.4697 H 1 noname 0.0373 94 H41 -5.5279 9.4216 0.9955 H 1 noname 0.0373 95 H42 -4.7842 7.8704 1.2897 H 1 noname 0.0373 96 H43 -7.7586 8.7131 -1.1636 H 1 noname 0.0346 97 H44 -2.7190 -11.9098 9.0214 H 1 noname 0.0346 98 H45 -1.2768 -11.1972 9.5785 H 1 noname 0.0346 99 H46 -6.8880 8.1796 -2.5348 H 1 noname 0.0346 100 H47 -1.3122 -13.7341 7.8535 H 1 noname 0.0271 101 H48 -6.1553 10.7117 -0.9811 H 1 noname 0.0271 102 H49 -5.3903 10.1769 -2.4525 H 1 noname 0.0271 103 H50 0.1056 -13.0170 8.5661 H 1 noname 0.0271 104 H51 -8.3196 10.9665 -2.0675 H 1 noname 0.0266 105 H52 -2.3337 -14.1461 10.0362 H 1 noname 0.0266 106 H53 -0.9996 -13.3266 10.8536 H 1 noname 0.0266 107 H54 -7.6891 10.2961 -3.5719 H 1 noname 0.0266 108 H55 -7.4575 2.2156 5.9480 H 1 noname 0.2104 109 H56 -6.9630 -6.0417 5.2561 H 1 noname 0.2104 110 H57 -6.8146 12.9462 -2.3226 H 1 noname 0.0264 111 H58 -6.1965 12.2405 -3.8145 H 1 noname 0.0264 112 H59 -0.7393 -15.9225 9.2411 H 1 noname 0.0264 113 H60 0.5573 -15.0746 10.0685 H 1 noname 0.0264 114 H61 -8.0838 9.4179 1.2152 H 1 noname 0.2104 115 H62 -4.4866 -12.7635 7.4090 H 1 noname 0.2104 116 H63 -0.1357 -17.0511 11.3389 H 1 noname 0.0230 117 H64 -1.7774 -16.3813 11.4953 H 1 noname 0.0230 118 H65 -0.4008 -15.5504 12.2587 H 1 noname 0.0230 119 H66 -7.7685 14.0565 -4.3006 H 1 noname 0.0230 120 H67 -9.0577 13.1753 -3.4464 H 1 noname 0.0230 121 H68 -8.3486 12.4962 -4.9310 H 1 noname 0.0230 @BOND 1 1 19 1 2 1 108 1 3 2 18 1 4 2 109 1 5 3 31 1 6 3 114 1 7 4 30 1 8 4 115 1 9 5 24 2 10 6 25 2 11 7 35 2 12 8 34 2 13 9 41 2 14 10 40 2 15 11 47 2 16 12 46 2 17 13 14 1 18 13 15 1 19 13 54 1 20 13 55 1 21 14 17 1 22 14 56 1 23 14 57 1 24 15 16 1 25 15 58 1 26 15 59 1 27 16 24 1 28 16 60 1 29 16 61 1 30 17 25 1 31 17 62 1 32 17 63 1 33 18 20 1 34 18 22 1 35 18 65 1 36 19 21 1 37 19 23 1 38 19 64 1 39 20 24 1 40 20 67 1 41 20 68 1 42 21 25 1 43 21 66 1 44 21 69 1 45 22 35 1 46 22 72 1 47 22 73 1 48 23 34 1 49 23 70 1 50 23 71 1 51 26 29 1 52 26 33 1 53 26 75 1 54 26 76 1 55 27 28 1 56 27 32 1 57 27 74 1 58 27 77 1 59 28 35 1 60 28 78 1 61 28 79 1 62 29 34 1 63 29 80 1 64 29 81 1 65 30 36 1 66 30 38 1 67 30 82 1 68 31 37 1 69 31 39 1 70 31 83 1 71 32 41 1 72 32 84 1 73 32 87 1 74 33 40 1 75 33 85 1 76 33 86 1 77 36 41 1 78 36 90 1 79 36 91 1 80 37 40 1 81 37 88 1 82 37 89 1 83 38 46 1 84 38 92 1 85 38 93 1 86 39 47 1 87 39 94 1 88 39 95 1 89 42 44 1 90 42 46 1 91 42 97 1 92 42 98 1 93 43 45 1 94 43 47 1 95 43 96 1 96 43 99 1 97 44 49 1 98 44 100 1 99 44 103 1 100 45 48 1 101 45 101 1 102 45 102 1 103 48 51 1 104 48 104 1 105 48 107 1 106 49 50 1 107 49 105 1 108 49 106 1 109 50 53 1 110 50 112 1 111 50 113 1 112 51 52 1 113 51 110 1 114 51 111 1 115 52 119 1 116 52 120 1 117 52 121 1 118 53 116 1 119 53 117 1 120 53 118 1 @SUBSTRUCTURE 1 noname 1