@MOLECULE HT2LIG000357 94 99 1 SMALL USER_CHARGES @ATOM 1 C1 5.3693 5.0344 -1.3298 C.3 1 UNK 0.0000 2 C2 4.9201 3.6619 -1.8401 C.2 1 UNK 0.0000 3 C3 4.3379 3.4088 -3.0375 C.2 1 UNK 0.0000 4 C4 5.1968 2.5419 -0.8351 C.3 1 UNK 0.0000 5 C5 6.6604 2.0502 -0.9407 C.3 1 UNK 0.0000 6 C6 6.6104 0.5088 -1.0027 C.3 1 UNK 0.0000 7 C7 5.2605 0.1333 -0.3670 C.3 1 UNK 0.0000 8 C8 4.6647 -1.2225 -0.8180 C.3 1 UNK 0.0000 9 C9 3.1906 -1.3710 -0.3547 C.3 1 UNK 0.0000 10 C10 2.2243 -0.2109 -0.7981 C.3 1 UNK 0.0000 11 C11 2.0629 -0.3577 -2.3512 C.3 1 UNK 0.0000 12 C12 2.9017 1.1691 -0.4504 C.3 1 UNK 0.0000 13 C13 2.0250 2.3633 -0.8688 C.3 1 UNK 0.0000 14 C14 0.6271 2.2889 -0.2446 C.3 1 UNK 0.0000 15 C15 -0.0911 0.9434 -0.5455 C.3 1 UNK 0.0000 16 C16 -1.6386 0.9380 -0.1970 C.3 1 UNK 0.0000 17 C17 -1.8825 1.5933 1.1931 C.3 1 UNK 0.0000 18 C18 -2.3897 1.8485 -1.2271 C.3 1 UNK 0.0000 19 C19 -2.8968 1.1267 -2.4789 C.3 1 UNK 0.0000 20 C20 -3.8260 -0.0756 -2.1917 C.3 1 UNK 0.0000 21 O21 -5.1850 0.2380 -2.4727 O.3 1 UNK 0.0000 22 S22 -5.7031 0.0045 -4.0668 S.3 1 UNK 0.0000 23 O23 -7.1174 0.4017 -4.1246 O.2 1 UNK 0.0000 24 O24 -4.7046 0.6016 -4.9680 O.2 1 UNK 0.0000 25 C25 -5.6049 -1.7835 -4.1750 C.ar 1 UNK 0.0000 26 C26 -6.5217 -2.5752 -3.4564 C.ar 1 UNK 0.0000 27 C27 -6.4299 -3.9805 -3.5218 C.ar 1 UNK 0.0000 28 C28 -5.4271 -4.5846 -4.3088 C.ar 1 UNK 0.0000 29 C29 -4.5171 -3.7888 -5.0335 C.ar 1 UNK 0.0000 30 C30 -4.6051 -2.3839 -4.9677 C.ar 1 UNK 0.0000 31 C31 -3.7256 -0.6368 -0.7415 C.3 1 UNK 0.0000 32 C32 -4.7079 0.0786 0.2257 C.3 1 UNK 0.0000 33 C33 -4.2170 -2.1085 -0.7466 C.3 1 UNK 0.0000 34 C34 -2.2345 -0.5301 -0.2391 C.3 1 UNK 0.0000 35 C35 -1.3022 -1.4830 -1.0347 C.3 1 UNK 0.0000 36 C36 0.0725 -1.6317 -0.3878 C.3 1 UNK 0.0000 37 C37 0.7949 -0.2856 -0.0718 C.3 1 UNK 0.0000 38 C38 0.9363 -0.2740 1.4833 C.3 1 UNK 0.0000 39 C39 4.3663 1.2412 -0.9771 C.3 1 UNK 0.0000 40 C40 5.4436 0.1629 1.1828 C.2 1 UNK 0.0000 41 O41 5.0151 1.0389 1.9275 O.2 1 UNK 0.0000 42 O42 6.1873 -0.8943 1.6090 O.3 1 UNK 0.0000 43 H43 5.0214 2.9426 0.1644 H 1 UNK 0.0000 44 H44 2.9624 1.2502 0.6295 H 1 UNK 0.0000 45 H45 -0.1089 0.8868 -1.6293 H 1 UNK 0.0000 46 H46 -3.4992 -0.8551 -2.8790 H 1 UNK 0.0000 47 H47 -2.2235 -0.9094 0.7839 H 1 UNK 0.0000 48 H48 4.3260 1.0470 -2.0464 H 1 UNK 0.0000 49 H49 6.4257 5.0035 -1.0613 H 1 UNK 0.0000 50 H50 4.8073 5.2927 -0.4313 H 1 UNK 0.0000 51 H51 5.2389 5.8513 -2.0409 H 1 UNK 0.0000 52 H52 4.3919 4.4555 -3.2700 H 1 UNK 0.0000 53 H53 3.9086 3.5183 -4.0224 H 1 UNK 0.0000 54 H54 7.1741 2.4478 -1.8174 H 1 UNK 0.0000 55 H55 7.2213 2.3838 -0.0664 H 1 UNK 0.0000 56 H56 6.6341 0.1877 -2.0449 H 1 UNK 0.0000 57 H57 7.4764 0.0602 -0.5140 H 1 UNK 0.0000 58 H58 4.7328 -1.3171 -1.9008 H 1 UNK 0.0000 59 H59 5.2440 -2.0630 -0.4373 H 1 UNK 0.0000 60 H60 2.8207 -2.3336 -0.7049 H 1 UNK 0.0000 61 H61 3.2237 -1.4601 0.7264 H 1 UNK 0.0000 62 H62 1.5194 -1.2532 -2.6416 H 1 UNK 0.0000 63 H63 3.0114 -0.4272 -2.8752 H 1 UNK 0.0000 64 H64 1.5493 0.4743 -2.8238 H 1 UNK 0.0000 65 H65 2.4917 3.2924 -0.5417 H 1 UNK 0.0000 66 H66 1.9467 2.4358 -1.9520 H 1 UNK 0.0000 67 H67 0.0593 3.1408 -0.6110 H 1 UNK 0.0000 68 H68 0.7109 2.4515 0.8288 H 1 UNK 0.0000 69 H69 -1.3290 1.1334 2.0033 H 1 UNK 0.0000 70 H70 -2.9253 1.5600 1.4947 H 1 UNK 0.0000 71 H71 -1.6112 2.6489 1.1914 H 1 UNK 0.0000 72 H72 -1.7663 2.6756 -1.5576 H 1 UNK 0.0000 73 H73 -3.2350 2.3538 -0.7659 H 1 UNK 0.0000 74 H74 -2.0347 0.7819 -3.0502 H 1 UNK 0.0000 75 H75 -3.3942 1.8475 -3.1282 H 1 UNK 0.0000 76 H76 -7.2835 -2.0960 -2.8578 H 1 UNK 0.0000 77 H77 -7.1277 -4.5950 -2.9709 H 1 UNK 0.0000 78 H78 -5.3588 -5.6624 -4.3602 H 1 UNK 0.0000 79 H79 -3.7532 -4.2548 -5.6404 H 1 UNK 0.0000 80 H80 -3.9122 -1.7639 -5.5189 H 1 UNK 0.0000 81 H81 -5.7473 -0.1592 -0.0029 H 1 UNK 0.0000 82 H82 -4.5369 -0.2259 1.2584 H 1 UNK 0.0000 83 H83 -4.6569 1.1616 0.1863 H 1 UNK 0.0000 84 H84 -5.2938 -2.1718 -0.9024 H 1 UNK 0.0000 85 H85 -3.7748 -2.7083 -1.5415 H 1 UNK 0.0000 86 H86 -4.0029 -2.6005 0.2027 H 1 UNK 0.0000 87 H87 -1.1876 -1.1508 -2.0655 H 1 UNK 0.0000 88 H88 -1.7054 -2.4904 -1.0919 H 1 UNK 0.0000 89 H89 0.6650 -2.2930 -1.0129 H 1 UNK 0.0000 90 H90 -0.0618 -2.2208 0.5206 H 1 UNK 0.0000 91 H91 1.3250 0.6540 1.8952 H 1 UNK 0.0000 92 H92 1.5643 -1.0732 1.8655 H 1 UNK 0.0000 93 H93 -0.0187 -0.4592 1.9662 H 1 UNK 0.0000 94 H94 6.4273 -1.4367 0.8783 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 2 6 2 4 1 7 3 52 1 8 3 53 1 9 4 43 1 10 4 39 1 11 4 5 1 12 5 6 1 13 5 54 1 14 5 55 1 15 6 7 1 16 6 56 1 17 6 57 1 18 7 39 1 19 7 8 1 20 7 40 1 21 8 9 1 22 8 58 1 23 8 59 1 24 9 10 1 25 9 60 1 26 9 61 1 27 10 37 1 28 10 11 1 29 10 12 1 30 11 62 1 31 11 63 1 32 11 64 1 33 12 44 1 34 12 13 1 35 12 39 1 36 13 14 1 37 13 65 1 38 13 66 1 39 14 15 1 40 14 67 1 41 14 68 1 42 15 45 1 43 15 37 1 44 15 16 1 45 16 34 1 46 16 17 1 47 16 18 1 48 17 69 1 49 17 70 1 50 17 71 1 51 18 19 1 52 18 72 1 53 18 73 1 54 19 20 1 55 19 74 1 56 19 75 1 57 20 46 1 58 20 21 1 59 20 31 1 60 21 22 1 61 22 23 2 62 22 24 2 63 22 25 1 64 25 30 ar 65 25 26 ar 66 26 27 ar 67 26 76 1 68 27 28 ar 69 27 77 1 70 28 29 ar 71 28 78 1 72 29 30 ar 73 29 79 1 74 30 80 1 75 31 32 1 76 31 33 1 77 31 34 1 78 32 81 1 79 32 82 1 80 32 83 1 81 33 84 1 82 33 85 1 83 33 86 1 84 34 47 1 85 34 35 1 86 35 36 1 87 35 87 1 88 35 88 1 89 36 37 1 90 36 89 1 91 36 90 1 92 37 38 1 93 38 91 1 94 38 92 1 95 38 93 1 96 39 48 1 97 40 41 2 98 40 42 1 99 42 94 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT