@MOLECULE 101547117 111 119 1 SMALL USER_CHARGES @ATOM 1 O1 1.2138 -1.9464 3.8290 O.3 1 noname -0.3407 2 O2 1.6708 -5.7431 2.3976 O.3 1 noname -0.2003 3 O3 2.4308 -5.0393 5.4098 O.3 1 noname -0.2004 4 O4 2.1218 -3.4513 0.5163 O.3 1 noname -0.1986 5 O5 2.4116 -0.8341 2.1733 O.3 1 noname -0.1836 6 O6 2.9624 -1.1683 6.2509 O.3 1 noname -0.2048 7 O7 3.5168 -6.7999 2.9296 O.2 1 noname -0.2567 8 O8 4.6640 -5.4695 5.6268 O.2 1 noname -0.2567 9 O9 0.7210 -2.5013 -0.9064 O.2 1 noname -0.2565 10 O10 0.9047 0.7077 2.8984 O.2 1 noname -0.2559 11 O11 4.3138 0.4490 6.3716 O.2 1 noname -0.2570 12 O12 1.8577 -6.1410 -2.8479 O.3 1 noname -0.2693 13 O13 0.4030 -8.3711 -0.3882 O.3 1 noname -0.2693 14 O14 2.2765 -2.4085 9.7679 O.3 1 noname -0.2693 15 O15 5.6166 -4.4428 9.8969 O.3 1 noname -0.2681 16 O16 6.2806 -7.0102 -1.2130 O.3 1 noname -0.2729 17 O17 4.5289 -6.6238 -3.3223 O.3 1 noname -0.2632 18 O18 -3.3492 -5.4248 0.1146 O.3 1 noname -0.2729 19 O19 -2.3158 -7.9816 -0.1191 O.3 1 noname -0.2632 20 O20 1.8674 -7.1698 10.1349 O.3 1 noname -0.2729 21 O21 7.6027 -2.7246 10.6173 O.3 1 noname -0.1694 22 O22 0.9841 -4.6177 10.8162 O.3 1 noname -0.2632 23 O23 7.8188 -0.1915 9.5788 O.3 1 noname -0.2717 24 O24 6.5179 1.9830 0.8899 O.3 1 noname -0.2730 25 O25 3.2035 5.1569 2.4090 O.3 1 noname -0.2730 26 O26 5.7044 4.6078 1.4191 O.3 1 noname -0.2637 27 O27 4.8687 -1.2611 11.2245 O.3 1 noname -0.2622 28 O28 4.2091 -0.7235 13.5759 O.3 1 noname -0.2619 29 O29 5.7677 -1.3245 15.7442 O.3 1 noname -0.2747 30 O30 9.6340 -4.0142 13.9311 O.3 1 noname -0.2170 31 O31 9.9020 -3.1210 11.8987 O.2 1 noname -0.2565 32 C1 1.6137 -4.4185 2.9104 C.3 1 noname 0.1288 33 C2 2.3935 -4.1725 4.2439 C.3 1 noname 0.1257 34 C3 2.1682 -3.2906 1.9354 C.3 1 noname 0.1483 35 C4 2.0140 -2.7395 4.7345 C.3 1 noname 0.1143 36 C5 1.5695 -1.9433 2.4242 C.3 1 noname 0.1966 37 C6 3.2790 -1.9794 5.1343 C.3 1 noname 0.0858 38 C7 2.7891 -6.3711 2.0067 C.2 1 noname 0.0945 39 C8 3.5820 -5.1945 6.1905 C.2 1 noname 0.0945 40 C9 1.0247 -3.5208 -0.2487 C.2 1 noname 0.0950 41 C10 3.1214 -6.4597 0.6258 C.2 1 noname 0.0142 42 C11 0.2465 -4.6882 -0.2354 C.2 1 noname 0.0142 43 C12 3.5199 -5.0470 7.5959 C.2 1 noname 0.0143 44 C13 2.0469 0.4504 2.4410 C.2 1 noname 0.0958 45 C14 2.2117 -6.2476 -0.4583 C.2 1 noname 0.0357 46 C15 0.8011 -5.9986 -0.2987 C.2 1 noname 0.0357 47 C16 4.0027 -0.6600 6.8897 C.2 1 noname 0.0939 48 C17 3.5560 -3.7703 8.2643 C.2 1 noname 0.0357 49 C18 4.8250 -1.4289 7.8057 C.2 1 noname 0.0207 50 C19 4.6848 -2.7992 8.2961 C.2 1 noname 0.0375 51 C20 4.4863 -6.7128 0.3394 C.2 1 noname 0.0216 52 C21 -1.1455 -4.5031 -0.0806 C.2 1 noname 0.0216 53 C22 3.0558 1.4731 2.1535 C.2 1 noname 0.0002 54 C23 2.7055 -6.3162 -1.7923 C.2 1 noname 0.0619 55 C24 3.1412 -6.2106 8.3169 C.2 1 noname 0.0216 56 C25 -0.0891 -7.1051 -0.2720 C.2 1 noname 0.0619 57 C26 2.5695 -3.6458 9.2886 C.2 1 noname 0.0620 58 C27 5.7166 -3.2632 9.1910 C.2 1 noname 0.0713 59 C28 4.9628 -6.7688 -0.9759 C.2 1 noname 0.0496 60 C29 5.9379 -0.6504 8.2405 C.2 1 noname 0.0234 61 C30 4.0726 -6.5722 -2.0419 C.2 1 noname 0.0709 62 C31 -2.0099 -5.6063 -0.0336 C.2 1 noname 0.0496 63 C32 -1.4836 -6.9055 -0.1422 C.2 1 noname 0.0710 64 C33 2.3304 -6.0793 9.4582 C.2 1 noname 0.0497 65 C34 1.9344 -4.7869 9.8543 C.2 1 noname 0.0709 66 C35 6.8188 -2.4292 9.5560 C.2 1 noname 0.0754 67 C36 6.9205 -1.1045 9.0933 C.2 1 noname 0.0589 68 C37 2.6292 2.8349 2.4301 C.2 1 noname 0.0183 69 C38 4.4110 1.1659 1.6168 C.2 1 noname 0.0183 70 C39 5.2757 2.2474 1.3815 C.2 1 noname 0.0480 71 C40 3.5554 3.8658 2.1674 C.2 1 noname 0.0480 72 C41 4.8503 3.5750 1.6541 C.2 1 noname 0.0674 73 C42 7.0842 -2.3318 11.8688 C.2 1 noname 0.0691 74 C43 7.8899 -2.6512 13.0081 C.2 1 noname 0.0322 75 C44 5.8242 -1.6661 12.1083 C.2 1 noname 0.0786 76 C45 7.4429 -2.3100 14.3166 C.2 1 noname 0.0258 77 C46 5.4140 -1.3479 13.4033 C.2 1 noname 0.0755 78 C47 6.2110 -1.6611 14.5069 C.2 1 noname 0.0397 79 C48 9.1639 -3.2748 12.8990 C.2 1 noname 0.0962 80 H1 0.5406 -4.2593 3.0767 H 1 noname 0.0668 81 H2 3.4294 -4.1991 3.9129 H 1 noname 0.0667 82 H3 3.2522 -3.2020 2.0483 H 1 noname 0.0693 83 H4 1.3749 -2.8449 5.6177 H 1 noname 0.0657 84 H5 0.6566 -1.7374 1.8656 H 1 noname 0.0957 85 H6 3.6966 -1.4068 4.3047 H 1 noname 0.0601 86 H7 4.0477 -2.6833 5.4500 H 1 noname 0.0601 87 H8 5.1663 -6.8418 1.0897 H 1 noname 0.0659 88 H9 -1.5380 -3.5635 0.0251 H 1 noname 0.0659 89 H10 3.3874 -7.1488 7.9853 H 1 noname 0.0659 90 H11 6.0213 0.3402 8.0019 H 1 noname 0.0659 91 H12 1.6883 3.0667 2.8036 H 1 noname 0.0659 92 H13 4.7060 0.1883 1.4219 H 1 noname 0.0659 93 H14 2.3762 -6.2129 -3.6795 H 1 noname 0.2183 94 H15 -0.3499 -9.0002 -0.3416 H 1 noname 0.2183 95 H16 1.5720 -2.5009 10.4464 H 1 noname 0.2183 96 H17 6.3352 -4.4910 10.5758 H 1 noname 0.2183 97 H18 6.7141 -7.1134 -0.3389 H 1 noname 0.2183 98 H19 5.4930 -6.8010 -3.2697 H 1 noname 0.2184 99 H20 -3.5028 -4.4587 0.1746 H 1 noname 0.2183 100 H21 -3.2266 -7.6317 -0.0141 H 1 noname 0.2184 101 H22 2.2392 -7.9701 9.7078 H 1 noname 0.2183 102 H23 0.6477 -5.5077 11.0583 H 1 noname 0.2184 103 H24 7.6287 0.6539 9.0937 H 1 noname 0.2183 104 H25 6.5255 1.0040 0.8040 H 1 noname 0.2183 105 H26 2.2846 5.1163 2.7522 H 1 noname 0.2183 106 H27 6.5193 4.1871 1.0762 H 1 noname 0.2184 107 H28 8.0010 -2.5054 15.1587 H 1 noname 0.0660 108 H29 5.1450 -1.4798 10.3365 H 1 noname 0.2184 109 H30 4.0572 -0.5650 14.5310 H 1 noname 0.2184 110 H31 6.4263 -1.6033 16.4142 H 1 noname 0.2183 111 H32 10.5791 -4.2561 13.9572 H 1 noname 0.2216 @BOND 1 1 35 1 2 1 36 1 3 2 32 1 4 2 38 1 5 3 33 1 6 3 39 1 7 4 34 1 8 4 40 1 9 36 5 1 10 5 44 1 11 6 37 1 12 6 47 1 13 7 38 2 14 8 39 2 15 9 40 2 16 10 44 2 17 11 47 2 18 12 54 1 19 12 93 1 20 13 56 1 21 13 94 1 22 14 57 1 23 14 95 1 24 15 58 1 25 15 96 1 26 16 59 1 27 16 97 1 28 17 61 1 29 17 98 1 30 18 62 1 31 18 99 1 32 19 63 1 33 19 100 1 34 20 64 1 35 20 101 1 36 21 66 1 37 21 73 1 38 22 65 1 39 22 102 1 40 23 67 1 41 23 103 1 42 24 70 1 43 24 104 1 44 25 71 1 45 25 105 1 46 26 72 1 47 26 106 1 48 27 75 1 49 27 108 1 50 28 77 1 51 28 109 1 52 29 78 1 53 29 110 1 54 30 79 1 55 30 111 1 56 31 79 2 57 32 33 1 58 32 34 1 59 32 80 1 60 33 35 1 61 33 81 1 62 34 36 1 63 34 82 1 64 35 37 1 65 35 83 1 66 36 84 1 67 37 85 1 68 37 86 1 69 38 41 1 70 39 43 1 71 40 42 1 72 41 45 1 73 41 51 2 74 42 46 1 75 42 52 2 76 43 48 1 77 43 55 2 78 44 53 1 79 45 46 1 80 45 54 2 81 46 56 2 82 47 49 1 83 48 50 1 84 48 57 2 85 49 50 1 86 49 60 2 87 50 58 2 88 51 59 1 89 51 87 1 90 52 62 1 91 52 88 1 92 53 68 2 93 53 69 1 94 54 61 1 95 55 64 1 96 55 89 1 97 56 63 1 98 57 65 1 99 58 66 1 100 59 61 2 101 60 67 1 102 60 90 1 103 62 63 2 104 64 65 2 105 66 67 2 106 68 71 1 107 68 91 1 108 69 70 2 109 69 92 1 110 70 72 1 111 71 72 2 112 73 74 1 113 73 75 2 114 74 76 2 115 74 79 1 116 75 77 1 117 76 78 1 118 76 107 1 119 77 78 2 @SUBSTRUCTURE 1 noname 1