@MOLECULE FDBD02009 138 145 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.6028 9.8307 1.6909 C.3 1 UNK -0.0563 2 C1 6.2304 9.1775 1.8320 C.3 1 UNK 0.0048 3 C2 6.2308 7.6715 1.8070 C.2 1 UNK -0.0784 4 C3 7.1036 6.8175 2.3648 C.2 1 UNK -0.0652 5 C4 6.5963 5.4924 2.6131 C.2 1 UNK -0.0578 6 C5 6.8955 4.7473 3.6867 C.2 1 UNK -0.0094 7 C6 8.0759 4.8647 4.5915 C.3 1 UNK 0.0724 8 O 8.1266 3.5949 5.2651 O.3 1 UNK -0.3661 9 C7 6.7367 3.2495 5.4790 C.3 1 UNK 0.1222 10 C8 6.5752 1.7907 5.8893 C.3 1 UNK 0.1052 11 C9 6.7238 0.8450 4.7304 C.2 1 UNK -0.0450 12 C10 6.2642 1.1840 3.5090 C.2 1 UNK -0.0658 13 C11 5.7146 2.5505 3.1369 C.3 1 UNK 0.1099 14 C12 4.2293 2.5225 2.6714 C.2 1 UNK 0.3175 15 O1 3.5442 1.5496 2.5502 O.2 1 UNK -0.2501 16 O2 3.8228 3.8103 2.3547 O.3 1 UNK -0.4606 17 C13 2.4087 4.1182 2.1337 C.3 1 UNK 0.1107 18 C14 2.3495 5.6515 1.9733 C.3 1 UNK 0.0113 19 C15 1.7331 6.3134 3.2065 C.3 1 UNK 0.0690 20 C16 1.7166 7.8602 3.1040 C.3 1 UNK -0.0078 21 C17 3.0753 8.4692 3.4101 C.2 1 UNK -0.0801 22 C18 3.8137 9.3120 2.6508 C.2 1 UNK -0.0475 23 C19 3.2770 9.8719 1.3527 C.3 1 UNK -0.0413 24 C20 5.2887 9.7305 2.9878 C.3 1 UNK 0.0884 25 O3 5.5860 9.3261 4.3452 O.3 1 UNK -0.3432 26 C21 6.8799 9.5809 4.8930 C.3 1 UNK 0.1628 27 C22 7.2438 11.0507 5.0334 C.3 1 UNK 0.0273 28 C23 6.5097 11.7672 6.1835 C.3 1 UNK 0.0915 29 C24 6.3092 10.8657 7.4309 C.3 1 UNK 0.1137 30 C25 7.1931 9.6163 7.3324 C.3 1 UNK 0.0875 31 C26 8.6432 9.7675 7.7356 C.3 1 UNK -0.0361 32 O4 7.0673 8.8686 6.1212 O.3 1 UNK -0.3456 33 O5 4.8982 10.5254 7.5336 O.3 1 UNK -0.3429 34 C27 4.5130 9.8747 8.7559 C.3 1 UNK 0.1626 35 C28 3.0114 9.6674 8.8271 C.3 1 UNK 0.0272 36 C29 2.5171 8.6645 7.7755 C.3 1 UNK 0.0911 37 C30 3.3569 7.3642 7.7592 C.3 1 UNK 0.1073 38 C31 4.8329 7.6922 7.8685 C.3 1 UNK 0.0871 39 C32 5.7096 6.4602 8.0798 C.3 1 UNK -0.0361 40 O6 5.0864 8.5866 8.9585 O.3 1 UNK -0.3456 41 O7 3.1696 6.6503 6.5279 O.3 1 UNK -0.3867 42 O8 1.1420 8.4181 8.1239 O.3 1 UNK -0.3770 43 C33 0.4613 7.5225 7.2612 C.3 1 UNK 0.0369 44 O9 7.2996 12.9462 6.4773 O.3 1 UNK -0.3770 45 C34 6.7386 13.8049 7.4671 C.3 1 UNK 0.0369 46 O10 0.3970 5.8110 3.2834 O.3 1 UNK -0.3413 47 C35 0.3273 4.4392 3.7053 C.3 1 UNK 0.1935 48 C36 -0.8941 3.8847 3.0314 C.2 1 UNK -0.0290 49 C37 -1.8552 3.2041 3.6656 C.2 1 UNK -0.0777 50 C38 -1.8060 2.9478 5.1419 C.3 1 UNK 0.0011 51 C39 -3.0064 3.6420 5.7988 C.3 1 UNK -0.0566 52 C40 -0.4704 3.3879 5.8159 C.3 1 UNK 0.0710 53 C41 0.4844 2.2120 6.2231 C.3 1 UNK -0.0140 54 C42 -0.2127 1.2658 7.2386 C.3 1 UNK -0.0478 55 C43 0.7112 0.2171 7.8578 C.3 1 UNK -0.0527 56 C44 1.9582 0.8451 8.4591 C.3 1 UNK -0.0530 57 C45 2.6961 1.6467 7.4010 C.3 1 UNK -0.0527 58 C46 1.8049 2.7461 6.8292 C.3 1 UNK -0.0478 59 O11 0.1974 4.4634 5.1362 O.3 1 UNK -0.3409 60 C47 1.5628 3.6127 3.3023 C.3 1 UNK 0.0426 61 C48 5.9841 3.6523 4.2067 C.3 1 UNK 0.1344 62 O12 4.7711 4.2523 4.6905 O.3 1 UNK -0.3804 63 C49 7.3905 -0.4739 4.9985 C.3 1 UNK -0.0413 64 O13 7.5188 1.4918 6.9192 O.3 1 UNK -0.3848 65 H 8.1347 9.3723 0.8835 H 1 UNK 0.0236 66 H1 8.1538 9.7028 2.5992 H 1 UNK 0.0236 67 H2 7.4820 10.8749 1.4911 H 1 UNK 0.0236 68 H3 5.7774 9.5081 0.9207 H 1 UNK 0.0369 69 H4 5.4519 7.2355 1.2891 H 1 UNK 0.0576 70 H5 8.0706 7.0913 2.5994 H 1 UNK 0.0615 71 H6 5.9555 5.0868 1.9132 H 1 UNK 0.0619 72 H7 7.9400 5.6617 5.2924 H 1 UNK 0.0608 73 H8 8.9793 5.0864 4.0627 H 1 UNK 0.0608 74 H9 6.3138 3.7811 6.3057 H 1 UNK 0.0658 75 H10 5.5795 1.6540 6.2565 H 1 UNK 0.0667 76 H11 6.2875 0.4616 2.7723 H 1 UNK 0.0581 77 H12 6.2846 2.8370 2.2779 H 1 UNK 0.0489 78 H13 2.0090 3.6345 1.2670 H 1 UNK 0.0736 79 H14 1.7557 5.8900 1.1157 H 1 UNK 0.0326 80 H15 3.3476 6.0185 1.8552 H 1 UNK 0.0326 81 H16 2.3105 6.0861 4.0782 H 1 UNK 0.0601 82 H17 1.0016 8.2444 3.8012 H 1 UNK 0.0332 83 H18 1.4582 8.1206 2.0988 H 1 UNK 0.0332 84 H19 3.4899 8.2049 4.3175 H 1 UNK 0.0573 85 H20 2.2717 9.5354 1.2077 H 1 UNK 0.0275 86 H21 3.8865 9.5355 0.5401 H 1 UNK 0.0275 87 H22 3.2931 10.9411 1.3917 H 1 UNK 0.0275 88 H23 5.4565 10.7872 2.9921 H 1 UNK 0.0650 89 H24 7.5690 9.2071 4.1648 H 1 UNK 0.0911 90 H25 7.0008 11.5472 4.1172 H 1 UNK 0.0340 91 H26 8.2892 11.0924 5.2577 H 1 UNK 0.0340 92 H27 5.5131 12.0266 5.8929 H 1 UNK 0.0624 93 H28 6.6032 11.3862 8.3183 H 1 UNK 0.0649 94 H29 6.7509 9.0281 8.1092 H 1 UNK 0.0621 95 H30 9.1587 10.3502 7.0010 H 1 UNK 0.0255 96 H31 9.0964 8.8008 7.8064 H 1 UNK 0.0255 97 H32 8.7002 10.2585 8.6846 H 1 UNK 0.0255 98 H33 4.8758 10.5437 9.5080 H 1 UNK 0.0910 99 H34 2.5252 10.6065 8.6638 H 1 UNK 0.0340 100 H35 2.7785 9.2730 9.7941 H 1 UNK 0.0340 101 H36 2.6151 9.0519 6.7829 H 1 UNK 0.0624 102 H37 3.0358 6.7671 8.5870 H 1 UNK 0.0645 103 H38 5.0848 8.1440 6.9318 H 1 UNK 0.0621 104 H39 5.4629 6.0031 9.0153 H 1 UNK 0.0255 105 H40 6.7391 6.7518 8.0858 H 1 UNK 0.0255 106 H41 5.5412 5.7623 7.2864 H 1 UNK 0.0255 107 H42 3.4642 7.2018 5.7863 H 1 UNK 0.2100 108 H43 -0.5475 7.4015 7.5967 H 1 UNK 0.0524 109 H44 0.9562 6.5738 7.2695 H 1 UNK 0.0524 110 H45 0.4615 7.9162 6.2663 H 1 UNK 0.0524 111 H46 7.3848 14.6441 7.6189 H 1 UNK 0.0524 112 H47 6.6304 13.2672 8.3859 H 1 UNK 0.0524 113 H48 5.7795 14.1479 7.1395 H 1 UNK 0.0524 114 H49 -0.9987 4.0381 2.0162 H 1 UNK 0.0622 115 H50 -2.6552 2.8443 3.1219 H 1 UNK 0.0574 116 H51 -1.8543 1.8888 5.2874 H 1 UNK 0.0365 117 H52 -2.9378 4.6981 5.6412 H 1 UNK 0.0236 118 H53 -3.0060 3.4373 6.8490 H 1 UNK 0.0236 119 H54 -3.9126 3.2747 5.3642 H 1 UNK 0.0236 120 H55 -0.7852 3.7990 6.7523 H 1 UNK 0.0605 121 H56 0.7157 1.6628 5.3344 H 1 UNK 0.0326 122 H57 -1.0058 0.7565 6.7322 H 1 UNK 0.0269 123 H58 -0.5599 1.8811 8.0422 H 1 UNK 0.0269 124 H59 1.0051 -0.4768 7.0982 H 1 UNK 0.0265 125 H60 0.1758 -0.2747 8.6429 H 1 UNK 0.0265 126 H61 2.5997 0.0737 8.8310 H 1 UNK 0.0265 127 H62 1.6735 1.4963 9.2590 H 1 UNK 0.0265 128 H63 2.9946 0.9910 6.6099 H 1 UNK 0.0265 129 H64 3.5525 2.1019 7.8530 H 1 UNK 0.0265 130 H65 2.3475 3.2584 6.0624 H 1 UNK 0.0269 131 H66 1.5421 3.3938 7.6393 H 1 UNK 0.0269 132 H67 1.2209 2.6313 3.0477 H 1 UNK 0.0357 133 H68 2.2132 3.6698 4.1500 H 1 UNK 0.0357 134 H69 4.2298 4.5389 3.9383 H 1 UNK 0.2108 135 H70 7.6728 -0.5279 6.0292 H 1 UNK 0.0275 136 H71 8.2623 -0.5641 4.3847 H 1 UNK 0.0275 137 H72 6.7114 -1.2693 4.7726 H 1 UNK 0.0275 138 H73 8.4187 1.6177 6.5797 H 1 UNK 0.2103 @BOND 1 2 3 1 2 3 4 2 3 4 5 1 4 5 6 2 5 6 7 1 6 7 8 1 7 8 9 1 8 9 10 1 9 10 11 1 10 11 12 2 11 12 13 1 12 13 14 1 13 14 15 2 14 14 16 1 15 16 17 1 16 17 18 1 17 18 19 1 18 19 20 1 19 20 21 1 20 21 22 2 21 22 23 1 22 22 24 1 23 2 24 1 24 25 26 1 25 26 27 1 26 27 28 1 27 28 29 1 28 29 30 1 29 30 31 1 30 30 32 1 31 26 32 1 32 33 34 1 33 34 35 1 34 35 36 1 35 36 37 1 36 37 38 1 37 38 39 1 38 38 40 1 39 34 40 1 40 36 42 1 41 42 43 1 42 28 44 1 43 44 45 1 44 19 46 1 45 46 47 1 46 47 48 1 47 48 49 2 48 49 50 1 49 50 51 1 50 50 52 1 51 53 54 1 52 54 55 1 53 55 56 1 54 56 57 1 55 57 58 1 56 53 58 1 57 52 59 1 58 47 59 1 59 47 60 1 60 17 60 1 61 13 61 1 62 6 61 1 63 9 61 1 64 61 62 1 65 11 63 1 66 10 64 1 67 2 1 1 68 24 25 1 69 29 33 1 70 37 41 1 71 52 53 1 72 1 65 1 73 1 66 1 74 1 67 1 75 2 68 1 76 3 69 1 77 4 70 1 78 5 71 1 79 7 72 1 80 7 73 1 81 9 74 1 82 10 75 1 83 12 76 1 84 13 77 1 85 17 78 1 86 18 79 1 87 18 80 1 88 19 81 1 89 20 82 1 90 20 83 1 91 21 84 1 92 23 85 1 93 23 86 1 94 23 87 1 95 24 88 1 96 26 89 1 97 27 90 1 98 27 91 1 99 28 92 1 100 29 93 1 101 30 94 1 102 31 95 1 103 31 96 1 104 31 97 1 105 34 98 1 106 35 99 1 107 35 100 1 108 36 101 1 109 37 102 1 110 38 103 1 111 39 104 1 112 39 105 1 113 39 106 1 114 41 107 1 115 43 108 1 116 43 109 1 117 43 110 1 118 45 111 1 119 45 112 1 120 45 113 1 121 48 114 1 122 49 115 1 123 50 116 1 124 51 117 1 125 51 118 1 126 51 119 1 127 52 120 1 128 53 121 1 129 54 122 1 130 54 123 1 131 55 124 1 132 55 125 1 133 56 126 1 134 56 127 1 135 57 128 1 136 57 129 1 137 58 130 1 138 58 131 1 139 60 132 1 140 60 133 1 141 62 134 1 142 63 135 1 143 63 136 1 144 63 137 1 145 64 138 1