@MOLECULE 102602383 120 123 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6683 8.6672 10.0858 O.3 1 noname -0.3459 2 O2 0.5335 8.4722 12.2167 O.3 1 noname -0.3461 3 O3 -1.3911 5.5586 9.2122 O.3 1 noname -0.2068 4 O4 -3.0666 12.0223 8.3122 O.3 1 noname -0.3490 5 O5 -1.7961 11.5585 10.2263 O.3 1 noname -0.3647 6 O6 0.7460 12.2654 14.1920 O.3 1 noname -0.3929 7 O7 -2.3071 3.5118 9.4963 O.2 1 noname -0.2607 8 O8 2.5331 5.3153 5.6299 O.3 1 noname -0.3874 9 O9 -0.3055 3.2296 4.7903 O.3 1 noname -0.3832 10 O10 4.3894 3.4867 6.4579 O.3 1 noname -0.3899 11 O11 0.2431 -0.0204 5.2937 O.3 1 noname -0.3893 12 O12 3.1481 0.5259 8.0668 O.3 1 noname -0.3925 13 C1 -0.0673 7.7788 11.0923 C.3 1 noname 0.1713 14 C2 -2.1044 8.7886 9.9313 C.3 1 noname 0.0712 15 C3 -2.9098 7.4293 10.0049 C.3 1 noname 0.0098 16 C4 -1.0732 6.6736 11.5664 C.3 1 noname 0.0288 17 C5 -2.0118 6.2121 10.3910 C.3 1 noname 0.0777 18 C6 1.1216 7.0873 10.4006 C.3 1 noname 0.0019 19 C7 -2.4040 9.7384 8.7177 C.3 1 noname 0.0287 20 C8 2.9608 8.4662 11.6264 C.3 1 noname -0.0174 21 C9 1.6778 9.3316 11.9238 C.3 1 noname 0.0660 22 C10 2.5066 7.0742 11.1031 C.3 1 noname -0.0431 23 C11 -1.9575 11.2448 8.8454 C.3 1 noname 0.1739 24 C12 -0.6688 11.7191 8.0763 C.3 1 noname 0.0313 25 C13 -3.8935 7.0960 8.8501 C.3 1 noname -0.0575 26 C14 1.7672 10.3817 13.0575 C.3 1 noname -0.0001 27 C15 -0.4670 13.2502 8.3623 C.3 1 noname -0.0370 28 C16 -1.7321 14.0975 8.0187 C.3 1 noname -0.0198 29 C17 3.9729 8.2236 12.7832 C.3 1 noname -0.0600 30 C18 -3.0284 13.4373 8.5665 C.3 1 noname 0.0527 31 C19 0.5579 11.3748 13.0978 C.3 1 noname 0.0563 32 C20 0.5842 10.9927 8.3514 C.2 1 noname -0.0828 33 C21 -1.6275 15.5604 8.5288 C.3 1 noname -0.0603 34 C22 -0.8391 10.6999 13.2366 C.3 1 noname -0.0297 35 C23 -1.6386 4.2584 8.7528 C.2 1 noname 0.0959 36 C24 1.1196 10.0827 7.5115 C.2 1 noname -0.0852 37 C25 2.4357 9.4288 7.6514 C.3 1 noname -0.0349 38 C26 -2.0603 11.6270 13.3820 C.3 1 noname -0.0629 39 C27 -1.0961 3.6066 7.6533 C.2 1 noname 0.0597 40 C28 2.6270 8.1766 6.7004 C.3 1 noname -0.0470 41 C29 2.9980 5.4548 6.9779 C.3 1 noname 0.0880 42 C30 3.5863 6.9442 7.1309 C.3 1 noname -0.0216 43 C31 1.6981 1.8901 6.3144 C.3 1 noname 0.0113 44 C32 -0.9137 2.2226 5.6002 C.3 1 noname 0.1067 45 C33 3.7163 4.1097 7.5403 C.3 1 noname 0.0850 46 C34 0.2262 1.2001 6.0815 C.3 1 noname 0.0911 47 C35 2.2962 1.6659 7.8051 C.3 1 noname 0.0618 48 C36 2.9585 2.9652 8.4128 C.3 1 noname 0.0024 49 C37 -1.6951 2.8782 6.7042 C.2 1 noname -0.0077 50 C38 1.8169 5.6657 7.8307 C.3 1 noname -0.0335 51 C39 2.7339 1.0472 5.4041 C.3 1 noname -0.0574 52 C40 -1.9213 1.6409 4.5721 C.3 1 noname -0.0298 53 H1 -2.4403 9.3283 10.8123 H 1 noname 0.0610 54 H2 -3.5883 7.5403 10.8613 H 1 noname 0.0353 55 H3 -1.6673 7.0825 12.3869 H 1 noname 0.0348 56 H4 -0.5550 5.8020 11.9865 H 1 noname 0.0348 57 H5 -2.6745 5.4792 10.8567 H 1 noname 0.0615 58 H6 0.8572 6.0469 10.2800 H 1 noname 0.0321 59 H7 1.2354 7.5570 9.4328 H 1 noname 0.0321 60 H8 -3.4930 9.7526 8.6350 H 1 noname 0.0348 61 H9 -2.0227 9.3029 7.7895 H 1 noname 0.0348 62 H10 3.5369 8.9681 10.8343 H 1 noname 0.0326 63 H11 1.4801 9.9011 11.0122 H 1 noname 0.0608 64 H12 2.4172 6.3618 11.9268 H 1 noname 0.0272 65 H13 3.2810 6.6803 10.4400 H 1 noname 0.0272 66 H14 -0.8899 11.6345 7.0058 H 1 noname 0.0401 67 H15 -4.3575 6.1219 9.0157 H 1 noname 0.0235 68 H16 -4.7018 7.8300 8.8216 H 1 noname 0.0235 69 H17 -3.3822 7.0854 7.8876 H 1 noname 0.0235 70 H18 1.8419 9.8532 14.0105 H 1 noname 0.0319 71 H19 2.6841 10.9625 12.9221 H 1 noname 0.0319 72 H20 -0.2175 13.3919 9.4205 H 1 noname 0.0278 73 H21 0.3776 13.6290 7.7780 H 1 noname 0.0278 74 H22 -1.8135 14.1292 6.9272 H 1 noname 0.0323 75 H23 4.7983 7.5949 12.4306 H 1 noname 0.0234 76 H24 3.4858 7.7126 13.6156 H 1 noname 0.0234 77 H25 4.4010 9.1591 13.1384 H 1 noname 0.0234 78 H26 -3.8931 13.8787 8.0686 H 1 noname 0.0570 79 H27 -3.1457 13.6199 9.6388 H 1 noname 0.0570 80 H28 0.5691 11.9693 12.1779 H 1 noname 0.0600 81 H29 1.0851 11.2347 9.1735 H 1 noname 0.0577 82 H30 -2.6717 11.3669 10.6210 H 1 noname 0.2136 83 H31 -2.5147 16.1239 8.2311 H 1 noname 0.0234 84 H32 -1.5521 15.5882 9.6191 H 1 noname 0.0234 85 H33 -0.7507 16.0513 8.1054 H 1 noname 0.0234 86 H34 -1.0317 10.1641 12.3207 H 1 noname 0.0290 87 H35 -0.8291 9.9792 14.0591 H 1 noname 0.0290 88 H36 0.5887 9.8614 6.7013 H 1 noname 0.0572 89 H37 1.5754 12.7448 13.9872 H 1 noname 0.2104 90 H38 2.5996 9.1607 8.6911 H 1 noname 0.0309 91 H39 3.1993 10.1736 7.4131 H 1 noname 0.0309 92 H40 -2.9749 11.0318 13.2707 H 1 noname 0.0231 93 H41 -2.0486 12.4019 12.6168 H 1 noname 0.0231 94 H42 -2.0587 12.1097 14.3555 H 1 noname 0.0231 95 H43 -0.1500 3.5433 7.5953 H 1 noname 0.0684 96 H44 1.6168 7.8023 6.5040 H 1 noname 0.0271 97 H45 2.9580 8.5497 5.7278 H 1 noname 0.0271 98 H46 3.9338 7.1312 8.1612 H 1 noname 0.0297 99 H47 4.4919 7.0049 6.5181 H 1 noname 0.0297 100 H48 1.6467 3.0787 6.0757 H 1 noname 0.0354 101 H49 4.5016 4.4944 8.2019 H 1 noname 0.0631 102 H50 -0.1185 0.8007 7.0338 H 1 noname 0.0637 103 H51 1.4485 1.4287 8.4516 H 1 noname 0.0604 104 H52 2.1669 3.3635 9.0482 H 1 noname 0.0320 105 H53 3.6649 2.6443 9.1799 H 1 noname 0.0320 106 H54 -2.7049 2.8017 6.7662 H 1 noname 0.0609 107 H55 2.1887 5.5020 8.8184 H 1 noname 0.0260 108 H56 1.1058 4.9831 7.5885 H 1 noname 0.0260 109 H57 1.4148 6.6695 7.6933 H 1 noname 0.0260 110 H58 3.7362 1.4604 5.5169 H 1 noname 0.0235 111 H59 2.4314 1.1078 4.3587 H 1 noname 0.0235 112 H60 2.7326 0.0048 5.7228 H 1 noname 0.0235 113 H61 -2.4892 0.8345 5.0362 H 1 noname 0.0264 114 H62 -2.6040 2.4264 4.2481 H 1 noname 0.0264 115 H63 -1.3781 1.2533 3.7103 H 1 noname 0.0264 116 H64 3.2797 5.4550 5.0107 H 1 noname 0.2109 117 H65 0.1188 2.8110 4.0124 H 1 noname 0.2114 118 H66 5.0600 4.1012 6.0931 H 1 noname 0.2105 119 H67 0.8014 -0.6902 5.7410 H 1 noname 0.2106 120 H68 2.6558 -0.3000 7.8777 H 1 noname 0.2104 @BOND 1 1 13 1 2 1 14 1 3 13 2 1 4 2 21 1 5 3 17 1 6 3 35 1 7 4 23 1 8 4 30 1 9 23 5 1 10 5 82 1 11 31 6 1 12 6 89 1 13 7 35 2 14 41 8 1 15 8 116 1 16 44 9 1 17 9 117 1 18 45 10 1 19 10 118 1 20 46 11 1 21 11 119 1 22 47 12 1 23 12 120 1 24 13 16 1 25 13 18 1 26 14 15 1 27 14 19 1 28 14 53 1 29 15 17 1 30 15 25 1 31 15 54 1 32 16 17 1 33 16 55 1 34 16 56 1 35 17 57 1 36 18 22 1 37 18 58 1 38 18 59 1 39 19 23 1 40 19 60 1 41 19 61 1 42 20 21 1 43 20 22 1 44 20 29 1 45 20 62 1 46 21 26 1 47 21 63 1 48 22 64 1 49 22 65 1 50 23 24 1 51 24 27 1 52 24 32 1 53 24 66 1 54 25 67 1 55 25 68 1 56 25 69 1 57 26 31 1 58 26 70 1 59 26 71 1 60 27 28 1 61 27 72 1 62 27 73 1 63 28 30 1 64 28 33 1 65 28 74 1 66 29 75 1 67 29 76 1 68 29 77 1 69 30 78 1 70 30 79 1 71 31 34 1 72 31 80 1 73 32 36 2 74 32 81 1 75 33 83 1 76 33 84 1 77 33 85 1 78 34 38 1 79 34 86 1 80 34 87 1 81 35 39 1 82 36 37 1 83 36 88 1 84 37 40 1 85 37 90 1 86 37 91 1 87 38 92 1 88 38 93 1 89 38 94 1 90 39 49 2 91 39 95 1 92 40 42 1 93 40 96 1 94 40 97 1 95 41 42 1 96 41 45 1 97 41 50 1 98 42 98 1 99 42 99 1 100 43 46 1 101 43 47 1 102 43 51 1 103 43 100 1 104 44 46 1 105 44 49 1 106 44 52 1 107 45 48 1 108 45 101 1 109 46 102 1 110 47 48 1 111 47 103 1 112 48 104 1 113 48 105 1 114 49 106 1 115 50 107 1 116 50 108 1 117 50 109 1 118 51 110 1 119 51 111 1 120 51 112 1 121 52 113 1 122 52 114 1 123 52 115 1 @SUBSTRUCTURE 1 noname 1