@MOLECULE 118984382 133 132 1 SMALL USER_CHARGES @ATOM 1 O1 0.5118 4.0170 -1.1821 O.3 1 noname -0.2012 2 O2 1.0157 1.2309 1.1332 O.3 1 noname -0.2051 3 O3 -1.0492 5.3424 -2.0679 O.2 1 noname -0.2537 4 O4 1.1544 -0.5563 2.4680 O.2 1 noname -0.2540 5 O5 3.3555 3.8799 -1.5867 O.3 1 noname -0.1960 6 O6 6.4177 2.9487 -0.4366 O.3 1 noname -0.3794 7 O7 5.2833 4.6418 -2.3643 O.2 1 noname -0.2422 8 O8 5.7740 3.3463 2.1804 O.3 1 noname -0.3794 9 O9 3.0300 5.2731 0.9373 O.3 1 noname -0.2097 10 O10 3.7690 4.7423 3.1057 O.2 1 noname -0.2441 11 C1 -1.6112 -5.6831 -3.5109 C.3 1 noname -0.0533 12 C2 -2.0621 -6.7688 -4.4901 C.3 1 noname -0.0533 13 C3 -2.1710 4.3953 11.0389 C.3 1 noname -0.0533 14 C4 -3.3579 4.9263 11.8453 C.3 1 noname -0.0533 15 C5 -2.0392 -4.3118 -4.0374 C.3 1 noname -0.0533 16 C6 -1.6341 -8.1401 -3.9637 C.3 1 noname -0.0533 17 C7 -2.6570 3.9228 9.6672 C.3 1 noname -0.0533 18 C8 -2.8720 5.3988 13.2170 C.3 1 noname -0.0533 19 C9 -1.5883 -3.2261 -3.0581 C.3 1 noname -0.0533 20 C10 -2.0850 -9.2258 -4.9429 C.3 1 noname -0.0533 21 C11 -1.4701 3.3919 8.8608 C.3 1 noname -0.0533 22 C12 -4.0589 5.9297 14.0234 C.3 1 noname -0.0533 23 C13 -2.0163 -1.8548 -3.5846 C.3 1 noname -0.0533 24 C14 -1.6570 -10.5971 -4.4164 C.3 1 noname -0.0533 25 C15 -1.9560 2.9194 7.4891 C.3 1 noname -0.0533 26 C16 -3.5729 6.4022 15.3951 C.3 1 noname -0.0533 27 C17 -1.5653 -0.7691 -2.6054 C.3 1 noname -0.0533 28 C18 -2.1079 -11.6828 -5.3957 C.3 1 noname -0.0533 29 C19 -4.7598 6.9332 16.2015 C.3 1 noname -0.0533 30 C20 -0.7688 2.3883 6.6825 C.3 1 noname -0.0533 31 C21 -1.9947 0.6067 -3.1335 C.3 1 noname -0.0528 32 C22 -1.6799 -13.0541 -4.8692 C.3 1 noname -0.0533 33 C23 -4.2739 7.4057 17.5732 C.3 1 noname -0.0533 34 C24 -1.2517 1.9146 5.3089 C.3 1 noname -0.0528 35 C25 -1.5222 1.6712 -2.1196 C.3 1 noname -0.0439 36 C26 -2.1308 -14.1398 -5.8484 C.3 1 noname -0.0535 37 C27 -5.4608 7.9366 18.3796 C.3 1 noname -0.0535 38 C28 -0.0629 1.3927 4.4970 C.3 1 noname -0.0439 39 C29 -1.5120 3.1314 -2.6420 C.3 1 noname 0.0337 40 C30 -1.7028 -15.5111 -5.3220 C.3 1 noname -0.0561 41 C31 -4.9749 8.4091 19.7513 C.3 1 noname -0.0561 42 C32 -0.5336 0.9244 3.1109 C.3 1 noname 0.0337 43 C33 -2.1537 -16.5968 -6.3012 C.3 1 noname -0.0654 44 C34 -6.1617 8.9401 20.5577 C.3 1 noname -0.0654 45 C35 -0.6675 4.1477 -1.9165 C.2 1 noname 0.1422 46 C36 0.5953 0.5486 2.2460 C.2 1 noname 0.1407 47 C37 1.1800 2.8491 -0.6726 C.3 1 noname 0.1151 48 C38 0.9170 2.6362 0.8378 C.3 1 noname 0.0856 49 C39 2.6613 2.7526 -1.0653 C.3 1 noname 0.0857 50 C40 4.6837 4.1378 -1.3975 C.2 1 noname 0.1574 51 C41 5.4662 3.9620 -0.1406 C.3 1 noname 0.1750 52 C42 4.7551 3.5350 1.1940 C.3 1 noname 0.1748 53 C43 3.8212 4.5606 1.8701 C.2 1 noname 0.1515 54 H1 -2.0701 -5.8581 -2.5378 H 1 noname 0.0266 55 H2 -0.5261 -5.7116 -3.4113 H 1 noname 0.0266 56 H3 -3.1471 -6.7403 -4.5898 H 1 noname 0.0266 57 H4 -1.6032 -6.5938 -5.4632 H 1 noname 0.0266 58 H5 -1.7152 3.5600 11.5704 H 1 noname 0.0266 59 H6 -1.4351 5.1890 10.9101 H 1 noname 0.0266 60 H7 -4.0938 4.1326 11.9741 H 1 noname 0.0266 61 H8 -3.8137 5.7616 11.3138 H 1 noname 0.0266 62 H9 -3.1242 -4.2833 -4.1370 H 1 noname 0.0266 63 H10 -1.5802 -4.1367 -5.0104 H 1 noname 0.0266 64 H11 -2.0930 -8.3152 -2.9906 H 1 noname 0.0266 65 H12 -0.5490 -8.1686 -3.8641 H 1 noname 0.0266 66 H13 -3.3929 3.1292 9.7960 H 1 noname 0.0266 67 H14 -3.1128 4.7582 9.1357 H 1 noname 0.0266 68 H15 -2.4162 4.5634 13.7485 H 1 noname 0.0266 69 H16 -2.1361 6.1925 13.0882 H 1 noname 0.0266 70 H17 -2.0472 -3.4011 -2.0851 H 1 noname 0.0266 71 H18 -0.5032 -3.2546 -2.9585 H 1 noname 0.0266 72 H19 -3.1700 -9.1973 -5.0425 H 1 noname 0.0266 73 H20 -1.6261 -9.0508 -5.9160 H 1 noname 0.0266 74 H21 -1.0143 2.5565 9.3923 H 1 noname 0.0266 75 H22 -0.7342 4.1856 8.7320 H 1 noname 0.0266 76 H23 -4.7948 5.1361 14.1522 H 1 noname 0.0266 77 H24 -4.5147 6.7651 13.4919 H 1 noname 0.0266 78 H25 -3.1013 -1.8263 -3.6842 H 1 noname 0.0266 79 H26 -1.5573 -1.6797 -4.5577 H 1 noname 0.0266 80 H27 -2.1159 -10.7722 -3.4434 H 1 noname 0.0266 81 H28 -0.5719 -10.6256 -4.3168 H 1 noname 0.0266 82 H29 -2.6919 2.1257 7.6179 H 1 noname 0.0266 83 H30 -2.4118 3.7547 6.9576 H 1 noname 0.0266 84 H31 -3.1171 5.5669 15.9267 H 1 noname 0.0266 85 H32 -2.8370 7.1959 15.2663 H 1 noname 0.0266 86 H33 -2.0243 -0.9441 -1.6323 H 1 noname 0.0266 87 H34 -0.4803 -0.7976 -2.5057 H 1 noname 0.0266 88 H35 -3.1930 -11.6543 -5.4953 H 1 noname 0.0266 89 H36 -1.6490 -11.5078 -6.3687 H 1 noname 0.0266 90 H37 -0.3121 1.5539 7.2147 H 1 noname 0.0266 91 H38 -0.0096 3.1585 6.5467 H 1 noname 0.0266 92 H39 -5.4957 6.1395 16.3304 H 1 noname 0.0266 93 H40 -5.2156 7.7685 15.6700 H 1 noname 0.0266 94 H41 -3.0810 0.6411 -3.2168 H 1 noname 0.0267 95 H42 -1.5638 0.8164 -4.1125 H 1 noname 0.0267 96 H43 -2.1388 -13.2292 -3.8961 H 1 noname 0.0266 97 H44 -0.5948 -13.0826 -4.7696 H 1 noname 0.0266 98 H45 -3.8181 6.5703 18.1048 H 1 noname 0.0266 99 H46 -3.5380 8.1994 17.4444 H 1 noname 0.0266 100 H47 -1.9831 1.1164 5.4364 H 1 noname 0.0267 101 H48 -1.7272 2.7262 4.7581 H 1 noname 0.0267 102 H49 -2.1334 1.6118 -1.2191 H 1 noname 0.0272 103 H50 -0.4937 1.4525 -1.8326 H 1 noname 0.0272 104 H51 -3.2159 -14.1113 -5.9481 H 1 noname 0.0266 105 H52 -1.6719 -13.9648 -6.8215 H 1 noname 0.0266 106 H53 -6.1967 7.1430 18.5085 H 1 noname 0.0266 107 H54 -5.9166 8.7720 17.8481 H 1 noname 0.0266 108 H55 0.3993 0.5585 5.0248 H 1 noname 0.0272 109 H56 0.6914 2.1688 4.3675 H 1 noname 0.0272 110 H57 -2.5359 3.4973 -2.7178 H 1 noname 0.0372 111 H58 -1.1400 3.1408 -3.6666 H 1 noname 0.0372 112 H59 -2.1617 -15.6862 -4.3489 H 1 noname 0.0264 113 H60 -0.6177 -15.5396 -5.2224 H 1 noname 0.0264 114 H61 -4.5190 7.5738 20.2829 H 1 noname 0.0264 115 H62 -4.2390 9.2028 19.6225 H 1 noname 0.0264 116 H63 -1.1075 1.7192 2.6343 H 1 noname 0.0372 117 H64 -1.1677 0.0589 3.3030 H 1 noname 0.0372 118 H65 -1.8488 -17.5738 -5.9261 H 1 noname 0.0230 119 H66 -3.2388 -16.5683 -6.4008 H 1 noname 0.0230 120 H67 -1.6948 -16.4218 -7.2743 H 1 noname 0.0230 121 H68 -5.8156 9.2767 21.5350 H 1 noname 0.0230 122 H69 -6.8976 8.1464 20.6866 H 1 noname 0.0230 123 H70 -6.6176 9.7754 20.0262 H 1 noname 0.0230 124 H71 0.8443 1.9718 -1.1947 H 1 noname 0.0659 125 H72 -0.0836 2.9902 1.0858 H 1 noname 0.0601 126 H73 1.6039 3.2217 1.4490 H 1 noname 0.0601 127 H74 2.8070 1.8984 -1.7266 H 1 noname 0.0601 128 H75 3.2021 2.4366 -0.1732 H 1 noname 0.0601 129 H76 5.9984 4.9018 0.0463 H 1 noname 0.0744 130 H77 4.2329 2.5654 1.1052 H 1 noname 0.0744 131 H78 5.9501 2.1252 -0.6891 H 1 noname 0.2113 132 H79 6.2658 4.1845 2.3066 H 1 noname 0.2113 133 H80 2.1425 5.5991 1.1955 H 1 noname 0.2214 @BOND 1 1 45 1 2 1 47 1 3 2 46 1 4 2 48 1 5 3 45 2 6 4 46 2 7 5 49 1 8 5 50 1 9 51 6 1 10 6 131 1 11 7 50 2 12 52 8 1 13 8 132 1 14 9 53 1 15 9 133 1 16 10 53 2 17 11 12 1 18 11 15 1 19 11 54 1 20 11 55 1 21 12 16 1 22 12 56 1 23 12 57 1 24 13 14 1 25 13 17 1 26 13 58 1 27 13 59 1 28 14 18 1 29 14 60 1 30 14 61 1 31 15 19 1 32 15 62 1 33 15 63 1 34 16 20 1 35 16 64 1 36 16 65 1 37 17 21 1 38 17 66 1 39 17 67 1 40 18 22 1 41 18 68 1 42 18 69 1 43 19 23 1 44 19 70 1 45 19 71 1 46 20 24 1 47 20 72 1 48 20 73 1 49 21 25 1 50 21 74 1 51 21 75 1 52 22 26 1 53 22 76 1 54 22 77 1 55 23 27 1 56 23 78 1 57 23 79 1 58 24 28 1 59 24 80 1 60 24 81 1 61 25 30 1 62 25 82 1 63 25 83 1 64 26 29 1 65 26 84 1 66 26 85 1 67 27 31 1 68 27 86 1 69 27 87 1 70 28 32 1 71 28 88 1 72 28 89 1 73 29 33 1 74 29 92 1 75 29 93 1 76 30 34 1 77 30 90 1 78 30 91 1 79 31 35 1 80 31 94 1 81 31 95 1 82 32 36 1 83 32 96 1 84 32 97 1 85 33 37 1 86 33 98 1 87 33 99 1 88 34 38 1 89 34 100 1 90 34 101 1 91 35 39 1 92 35 102 1 93 35 103 1 94 36 40 1 95 36 104 1 96 36 105 1 97 37 41 1 98 37 106 1 99 37 107 1 100 38 42 1 101 38 108 1 102 38 109 1 103 39 45 1 104 39 110 1 105 39 111 1 106 40 43 1 107 40 112 1 108 40 113 1 109 41 44 1 110 41 114 1 111 41 115 1 112 42 46 1 113 42 116 1 114 42 117 1 115 43 118 1 116 43 119 1 117 43 120 1 118 44 121 1 119 44 122 1 120 44 123 1 121 47 48 1 122 47 49 1 123 47 124 1 124 48 125 1 125 48 126 1 126 49 127 1 127 49 128 1 128 50 51 1 129 51 52 1 130 51 129 1 131 52 53 1 132 52 130 1 @SUBSTRUCTURE 1 noname 1