@MOLECULE 71587131 152 151 1 SMALL USER_CHARGES @ATOM 1 O1 0.1290 0.2589 0.0172 O.3 1 noname -0.2069 2 O2 -2.0150 0.9427 0.1071 O.2 1 noname -0.2542 3 C1 2.3501 -0.6750 0.0065 C.3 1 noname -0.0172 4 C2 3.8083 -0.3650 -0.3379 C.3 1 noname -0.0482 5 C3 2.2389 -1.0168 1.4936 C.3 1 noname -0.0482 6 C4 3.9195 -0.0232 -1.8251 C.3 1 noname -0.0529 7 C5 3.1067 -2.2384 1.8025 C.3 1 noname -0.0529 8 C6 5.3776 0.2869 -2.1695 C.3 1 noname -0.0533 9 C7 1.4823 0.5466 -0.3024 C.3 1 noname 0.0592 10 C8 2.9954 -2.5802 3.2897 C.3 1 noname -0.0533 11 C9 5.4889 0.6286 -3.6566 C.3 1 noname -0.0533 12 C10 3.8633 -3.8019 3.5985 C.3 1 noname -0.0533 13 C11 6.9470 0.9387 -4.0010 C.3 1 noname -0.0533 14 C12 3.7520 -4.1436 5.0857 C.3 1 noname -0.0533 15 C13 7.0583 1.2805 -5.4882 C.3 1 noname -0.0533 16 C14 4.6198 -5.3653 5.3945 C.3 1 noname -0.0533 17 C15 8.5164 1.5905 -5.8325 C.3 1 noname -0.0533 18 C16 4.5086 -5.7071 6.8817 C.3 1 noname -0.0533 19 C17 8.6277 1.9323 -7.3197 C.3 1 noname -0.0533 20 C18 5.3764 -6.9287 7.1905 C.3 1 noname -0.0533 21 C19 10.0858 2.2423 -7.6641 C.3 1 noname -0.0533 22 C20 5.2652 -7.2705 8.6777 C.3 1 noname -0.0533 23 C21 10.1970 2.5841 -9.1513 C.3 1 noname -0.0533 24 C22 -0.8237 1.1960 -0.1742 C.2 1 noname 0.1400 25 C23 11.6552 2.8941 -9.4956 C.3 1 noname -0.0533 26 C24 -0.4627 2.5053 -0.7098 C.3 1 noname 0.0337 27 C25 6.1330 -8.4921 8.9865 C.3 1 noname -0.0533 28 C26 -0.8433 3.5914 0.2983 C.3 1 noname -0.0439 29 C27 -0.4649 4.9635 -0.2630 C.3 1 noname -0.0528 30 C28 -0.8456 6.0496 0.7452 C.3 1 noname -0.0533 31 C29 -0.4672 7.4217 0.1839 C.3 1 noname -0.0533 32 C30 -0.8479 8.5078 1.1920 C.3 1 noname -0.0533 33 C31 -0.4695 9.8799 0.6307 C.3 1 noname -0.0533 34 C32 -0.8502 10.9660 1.6389 C.3 1 noname -0.0533 35 C33 -0.4718 12.3381 1.0776 C.3 1 noname -0.0533 36 C34 11.7664 3.2359 -10.9828 C.3 1 noname -0.0533 37 C35 -0.8524 13.4242 2.0857 C.3 1 noname -0.0533 38 C36 6.0218 -8.8339 10.4737 C.3 1 noname -0.0533 39 C37 -0.4740 14.7963 1.5244 C.3 1 noname -0.0533 40 C38 -0.8547 15.8824 2.5326 C.3 1 noname -0.0533 41 C39 13.2246 3.5460 -11.3272 C.3 1 noname -0.0533 42 C40 -0.4763 17.2545 1.9713 C.3 1 noname -0.0533 43 C41 6.8896 -10.0556 10.7826 C.3 1 noname -0.0535 44 C42 13.3358 3.8878 -12.8144 C.3 1 noname -0.0535 45 C43 -0.8570 18.3406 2.9794 C.3 1 noname -0.0533 46 C44 6.7783 -10.3974 12.2697 C.3 1 noname -0.0561 47 C45 -0.4786 19.7127 2.4181 C.3 1 noname -0.0535 48 C46 14.7940 4.1978 -13.1587 C.3 1 noname -0.0561 49 C47 -0.8593 20.7988 3.4263 C.3 1 noname -0.0561 50 C48 7.6462 -11.6190 12.5786 C.3 1 noname -0.0654 51 C49 14.9052 4.5396 -14.6459 C.3 1 noname -0.0654 52 C50 -0.4809 22.1709 2.8650 C.3 1 noname -0.0654 53 H1 2.0088 -1.5227 -0.5877 H 1 noname 0.0326 54 H2 4.1496 0.4827 0.2562 H 1 noname 0.0270 55 H3 4.4265 -1.2353 -0.1179 H 1 noname 0.0270 56 H4 1.2001 -1.2377 1.7390 H 1 noname 0.0270 57 H5 2.5802 -0.1691 2.0878 H 1 noname 0.0270 58 H6 3.3012 0.8471 -2.0451 H 1 noname 0.0267 59 H7 3.5782 -0.8709 -2.4192 H 1 noname 0.0267 60 H8 2.7654 -3.0861 1.2083 H 1 noname 0.0267 61 H9 4.1455 -2.0176 1.5571 H 1 noname 0.0267 62 H10 5.7190 1.1346 -1.5753 H 1 noname 0.0266 63 H11 5.9959 -0.5835 -1.9494 H 1 noname 0.0266 64 H12 1.5615 0.7901 -1.3619 H 1 noname 0.0575 65 H13 1.8236 1.3943 0.2918 H 1 noname 0.0575 66 H14 1.9566 -2.8011 3.5350 H 1 noname 0.0266 67 H15 3.3368 -1.7325 3.8838 H 1 noname 0.0266 68 H16 4.8706 1.4990 -3.8767 H 1 noname 0.0266 69 H17 5.1476 -0.2191 -4.2508 H 1 noname 0.0266 70 H18 3.5220 -4.6496 3.0043 H 1 noname 0.0266 71 H19 4.9021 -3.5810 3.3532 H 1 noname 0.0266 72 H20 7.2883 1.7864 -3.4069 H 1 noname 0.0266 73 H21 7.5653 0.0684 -3.7810 H 1 noname 0.0266 74 H22 2.7132 -4.3645 5.3310 H 1 noname 0.0266 75 H23 4.0933 -3.2959 5.6798 H 1 noname 0.0266 76 H24 6.4400 2.1508 -5.7082 H 1 noname 0.0266 77 H25 6.7170 0.4328 -6.0823 H 1 noname 0.0266 78 H26 4.2785 -6.2130 4.8004 H 1 noname 0.0266 79 H27 5.6587 -5.1444 5.1492 H 1 noname 0.0266 80 H28 8.8577 2.4382 -5.2384 H 1 noname 0.0266 81 H29 9.1347 0.7202 -5.6125 H 1 noname 0.0266 82 H30 3.4698 -5.9279 7.1270 H 1 noname 0.0266 83 H31 4.8499 -4.8594 7.4758 H 1 noname 0.0266 84 H32 8.0094 2.8026 -7.5397 H 1 noname 0.0266 85 H33 8.2864 1.0846 -7.9139 H 1 noname 0.0266 86 H34 5.0351 -7.7764 6.5964 H 1 noname 0.0266 87 H35 6.4152 -6.7078 6.9452 H 1 noname 0.0266 88 H36 10.4271 3.0900 -7.0699 H 1 noname 0.0266 89 H37 10.7041 1.3720 -7.4441 H 1 noname 0.0266 90 H38 4.2264 -7.4914 8.9230 H 1 noname 0.0266 91 H39 5.6065 -6.4228 9.2719 H 1 noname 0.0266 92 H40 9.5788 3.4544 -9.3713 H 1 noname 0.0266 93 H41 9.8557 1.7364 -9.7454 H 1 noname 0.0266 94 H42 11.9965 3.7418 -8.9015 H 1 noname 0.0266 95 H43 12.2734 2.0238 -9.2756 H 1 noname 0.0266 96 H44 -0.9959 2.6749 -1.6452 H 1 noname 0.0372 97 H45 0.6114 2.5395 -0.8925 H 1 noname 0.0372 98 H46 5.7917 -9.3398 8.3924 H 1 noname 0.0266 99 H47 7.1718 -8.2713 8.7412 H 1 noname 0.0266 100 H48 -1.9174 3.5572 0.4810 H 1 noname 0.0272 101 H49 -0.3101 3.4219 1.2337 H 1 noname 0.0272 102 H50 -0.9982 5.1331 -1.1984 H 1 noname 0.0267 103 H51 0.6091 4.9977 -0.4457 H 1 noname 0.0267 104 H52 -1.9196 6.0154 0.9279 H 1 noname 0.0266 105 H53 -0.3124 5.8801 1.6806 H 1 noname 0.0266 106 H54 -1.0005 7.5913 -0.7515 H 1 noname 0.0266 107 H55 0.6068 7.4559 0.0012 H 1 noname 0.0266 108 H56 -1.9219 8.4736 1.3747 H 1 noname 0.0266 109 H57 -0.3146 8.3383 2.1274 H 1 noname 0.0266 110 H58 -1.0028 10.0495 -0.3047 H 1 noname 0.0266 111 H59 0.6045 9.9141 0.4480 H 1 noname 0.0266 112 H60 -1.9242 10.9318 1.8216 H 1 noname 0.0266 113 H61 -0.3169 10.7965 2.5743 H 1 noname 0.0266 114 H62 -1.0050 12.5076 0.1422 H 1 noname 0.0266 115 H63 0.6023 12.3723 0.8949 H 1 noname 0.0266 116 H64 11.1482 4.1063 -11.2028 H 1 noname 0.0266 117 H65 11.4251 2.3882 -11.5770 H 1 noname 0.0266 118 H66 -1.9265 13.3900 2.2684 H 1 noname 0.0266 119 H67 -0.3192 13.2546 3.0212 H 1 noname 0.0266 120 H68 4.9830 -9.0548 10.7191 H 1 noname 0.0266 121 H69 6.3631 -7.9862 11.0679 H 1 noname 0.0266 122 H70 -1.0073 14.9658 0.5890 H 1 noname 0.0266 123 H71 0.6000 14.8305 1.3417 H 1 noname 0.0266 124 H72 -1.9288 15.8482 2.7153 H 1 noname 0.0266 125 H73 -0.3215 15.7128 3.4680 H 1 noname 0.0266 126 H74 13.5659 4.3937 -10.7330 H 1 noname 0.0266 127 H75 13.8428 2.6756 -11.1071 H 1 noname 0.0266 128 H76 -1.0096 17.4240 1.0359 H 1 noname 0.0266 129 H77 0.5977 17.2887 1.7886 H 1 noname 0.0266 130 H78 6.5483 -10.9033 10.1884 H 1 noname 0.0266 131 H79 7.9284 -9.8347 10.5372 H 1 noname 0.0266 132 H80 12.7176 4.7581 -13.0344 H 1 noname 0.0266 133 H81 12.9945 3.0400 -13.4085 H 1 noname 0.0266 134 H82 -1.9310 18.3064 3.1622 H 1 noname 0.0266 135 H83 -0.3237 18.1710 3.9149 H 1 noname 0.0266 136 H84 5.7395 -10.6182 12.5151 H 1 noname 0.0264 137 H85 7.1196 -9.5496 12.8639 H 1 noname 0.0264 138 H86 -1.0119 19.8822 1.4827 H 1 noname 0.0266 139 H87 0.5954 19.7469 2.2354 H 1 noname 0.0266 140 H88 15.1353 5.0455 -12.5646 H 1 noname 0.0264 141 H89 15.4122 3.3275 -12.9387 H 1 noname 0.0264 142 H90 -1.9333 20.7646 3.6090 H 1 noname 0.0264 143 H91 -0.3260 20.6292 4.3617 H 1 noname 0.0264 144 H92 7.5669 -11.8625 13.6381 H 1 noname 0.0230 145 H93 7.3048 -12.4667 11.9844 H 1 noname 0.0230 146 H94 8.6850 -11.3981 12.3333 H 1 noname 0.0230 147 H95 15.9440 4.7605 -14.8912 H 1 noname 0.0230 148 H96 14.2870 5.4099 -14.8659 H 1 noname 0.0230 149 H97 14.5639 3.6919 -15.2400 H 1 noname 0.0230 150 H98 -0.7521 22.9446 3.5832 H 1 noname 0.0230 151 H99 -1.0141 22.3404 1.9296 H 1 noname 0.0230 152 H100 0.5931 22.2051 2.6823 H 1 noname 0.0230 @BOND 1 1 9 1 2 1 24 1 3 2 24 2 4 3 4 1 5 3 5 1 6 3 9 1 7 3 53 1 8 4 6 1 9 4 54 1 10 4 55 1 11 5 7 1 12 5 56 1 13 5 57 1 14 6 8 1 15 6 58 1 16 6 59 1 17 7 10 1 18 7 60 1 19 7 61 1 20 8 11 1 21 8 62 1 22 8 63 1 23 9 64 1 24 9 65 1 25 10 12 1 26 10 66 1 27 10 67 1 28 11 13 1 29 11 68 1 30 11 69 1 31 12 14 1 32 12 70 1 33 12 71 1 34 13 15 1 35 13 72 1 36 13 73 1 37 14 16 1 38 14 74 1 39 14 75 1 40 15 17 1 41 15 76 1 42 15 77 1 43 16 18 1 44 16 78 1 45 16 79 1 46 17 19 1 47 17 80 1 48 17 81 1 49 18 20 1 50 18 82 1 51 18 83 1 52 19 21 1 53 19 84 1 54 19 85 1 55 20 22 1 56 20 86 1 57 20 87 1 58 21 23 1 59 21 88 1 60 21 89 1 61 22 27 1 62 22 90 1 63 22 91 1 64 23 25 1 65 23 92 1 66 23 93 1 67 24 26 1 68 25 36 1 69 25 94 1 70 25 95 1 71 26 28 1 72 26 96 1 73 26 97 1 74 27 38 1 75 27 98 1 76 27 99 1 77 28 29 1 78 28 100 1 79 28 101 1 80 29 30 1 81 29 102 1 82 29 103 1 83 30 31 1 84 30 104 1 85 30 105 1 86 31 32 1 87 31 106 1 88 31 107 1 89 32 33 1 90 32 108 1 91 32 109 1 92 33 34 1 93 33 110 1 94 33 111 1 95 34 35 1 96 34 112 1 97 34 113 1 98 35 37 1 99 35 114 1 100 35 115 1 101 36 41 1 102 36 116 1 103 36 117 1 104 37 39 1 105 37 118 1 106 37 119 1 107 38 43 1 108 38 120 1 109 38 121 1 110 39 40 1 111 39 122 1 112 39 123 1 113 40 42 1 114 40 124 1 115 40 125 1 116 41 44 1 117 41 126 1 118 41 127 1 119 42 45 1 120 42 128 1 121 42 129 1 122 43 46 1 123 43 130 1 124 43 131 1 125 44 48 1 126 44 132 1 127 44 133 1 128 45 47 1 129 45 134 1 130 45 135 1 131 46 50 1 132 46 136 1 133 46 137 1 134 47 49 1 135 47 138 1 136 47 139 1 137 48 51 1 138 48 140 1 139 48 141 1 140 49 52 1 141 49 142 1 142 49 143 1 143 50 144 1 144 50 145 1 145 50 146 1 146 51 147 1 147 51 148 1 148 51 149 1 149 52 150 1 150 52 151 1 151 52 152 1 @SUBSTRUCTURE 1 noname 1