@MOLECULE 21047 90 94 1 SMALL USER_CHARGES @ATOM 1 O1 2.2005 1.6798 -1.6661 O.2 1 noname -0.2567 2 C1 2.8887 2.1440 -0.7316 C.2 1 noname 0.1066 3 O2 3.4707 1.3513 0.3151 O.3 1 noname -0.2022 4 C2 3.1975 3.5403 -0.5690 C.2 1 noname 0.0666 5 C3 4.8968 1.4386 0.1651 C.3 1 noname 0.1011 6 C4 2.0548 4.2427 -0.5558 C.2 1 noname -0.0814 7 C5 4.6533 3.8636 -0.4247 C.3 1 noname 0.0695 8 C6 5.4437 2.8864 0.5747 C.3 1 noname 0.0354 9 C7 5.4876 0.0637 0.5699 C.3 1 noname 0.0741 10 N1 1.6716 5.4970 -0.5178 N.3 1 noname -0.1552 11 C8 5.0101 5.3448 -0.1026 C.2 1 noname 0.1807 12 C9 5.3012 3.3438 2.0239 C.2 1 noname 0.0030 13 C10 6.9538 2.9224 0.1458 C.3 1 noname -0.0521 14 O3 4.9583 -0.9465 -0.2761 O.3 1 noname -0.3818 15 C11 2.3686 6.6124 -0.9893 C.3 1 noname 0.0034 16 C12 1.1282 5.7843 0.7512 C.3 1 noname -0.0090 17 O4 5.5002 6.1551 -0.9186 O.2 1 noname -0.2689 18 C13 4.6735 5.6681 1.3625 C.2 1 noname 0.1418 19 C14 4.8418 4.6113 2.3640 C.2 1 noname 0.0646 20 C15 5.7773 2.5175 3.1527 C.3 1 noname 0.0903 21 C16 5.4995 -2.2059 0.0947 C.3 1 noname 0.0357 22 C17 1.3498 7.7416 -0.8514 C.3 1 noname -0.0272 23 O5 4.2667 6.8035 1.6911 O.2 1 noname -0.2743 24 C18 4.5031 5.0437 3.7685 C.3 1 noname -0.0041 25 O6 6.4019 1.2701 2.9752 O.3 1 noname -0.2023 26 C19 4.7956 2.5036 4.3509 C.3 1 noname -0.0136 27 C20 1.9679 9.1017 -1.1794 C.3 1 noname -0.0005 28 C21 4.6573 3.9572 4.8890 C.3 1 noname 0.0033 29 C22 3.0771 5.6345 3.9460 C.3 1 noname -0.0431 30 C23 7.6601 1.0752 3.4241 C.2 1 noname 0.1405 31 N2 1.1291 10.2048 -0.7483 N.3 1 noname -0.3006 32 C24 3.3361 3.9609 5.7151 C.3 1 noname 0.0602 33 C25 5.9186 4.3065 5.7362 C.3 1 noname -0.0565 34 C26 2.4691 5.1286 5.2485 C.3 1 noname -0.0258 35 O7 8.2152 -0.0336 3.2663 O.2 1 noname -0.2548 36 C27 8.3723 2.1595 4.0939 C.3 1 noname 0.0221 37 C28 1.5252 11.4589 -1.4464 C.3 1 noname 0.0111 38 C29 0.9025 10.1973 0.7405 C.3 1 noname 0.0111 39 O8 3.4389 4.0489 7.1382 O.3 1 noname -0.3924 40 C30 1.3468 12.7375 -0.5612 C.3 1 noname 0.0108 41 C31 1.8221 11.2100 1.4732 C.3 1 noname 0.0108 42 N3 1.7271 12.5724 0.8923 N.3 1 noname -0.3037 43 C32 2.9654 13.3029 1.1580 C.3 1 noname -0.0132 44 H1 5.2090 1.4545 -0.8792 H 1 noname 0.0643 45 H2 1.1733 3.6022 -0.5845 H 1 noname 0.0756 46 H3 4.9267 3.7036 -1.4676 H 1 noname 0.0450 47 H4 6.5580 0.0779 0.3642 H 1 noname 0.0594 48 H5 5.1279 -0.1819 1.5691 H 1 noname 0.0594 49 H6 7.5838 2.9374 1.0352 H 1 noname 0.0241 50 H7 7.1842 2.0377 -0.4477 H 1 noname 0.0241 51 H8 7.1417 3.8171 -0.4477 H 1 noname 0.0241 52 H9 3.1939 6.7828 -0.2979 H 1 noname 0.0434 53 H10 2.5705 6.4337 -2.0454 H 1 noname 0.0434 54 H11 0.9058 4.8522 1.2707 H 1 noname 0.0398 55 H12 1.8476 6.3614 1.3323 H 1 noname 0.0398 56 H13 0.2113 6.3614 0.6316 H 1 noname 0.0398 57 H14 6.7373 3.0187 3.2772 H 1 noname 0.0658 58 H15 5.5320 -2.2816 1.1816 H 1 noname 0.0529 59 H16 4.8733 -3.0028 -0.3064 H 1 noname 0.0529 60 H17 6.5087 -2.3000 -0.3064 H 1 noname 0.0529 61 H18 0.5878 7.5602 -1.6094 H 1 noname 0.0293 62 H19 1.0729 7.7766 0.2023 H 1 noname 0.0293 63 H20 5.2733 5.8100 3.8563 H 1 noname 0.0360 64 H21 3.8207 2.2130 3.9593 H 1 noname 0.0303 65 H22 5.2643 1.9138 5.1386 H 1 noname 0.0303 66 H23 2.8810 9.1900 -0.5908 H 1 noname 0.0431 67 H24 2.0098 9.1820 -2.2656 H 1 noname 0.0431 68 H25 3.1895 6.7129 4.0576 H 1 noname 0.0274 69 H26 2.4615 5.2310 3.1421 H 1 noname 0.0274 70 H27 2.8950 2.9695 5.6120 H 1 noname 0.0606 71 H28 5.6744 4.2389 6.7963 H 1 noname 0.0237 72 H29 6.7192 3.6048 5.5023 H 1 noname 0.0237 73 H30 6.2441 5.3202 5.5023 H 1 noname 0.0237 74 H31 2.5717 5.9252 5.9853 H 1 noname 0.0293 75 H32 1.4832 4.7282 5.0123 H 1 noname 0.0293 76 H33 8.2907 2.0353 5.1737 H 1 noname 0.0336 77 H34 9.4229 2.1377 3.8040 H 1 noname 0.0336 78 H35 7.9352 3.1150 3.8040 H 1 noname 0.0336 79 H36 2.5929 11.3515 -1.6372 H 1 noname 0.0443 80 H37 0.8291 11.5507 -2.2802 H 1 noname 0.0443 81 H38 -0.1219 10.5410 0.8844 H 1 noname 0.0443 82 H39 1.1965 9.2036 1.0784 H 1 noname 0.0443 83 H40 3.4660 3.1652 7.5123 H 1 noname 0.2104 84 H41 2.0462 13.4774 -0.9505 H 1 noname 0.0443 85 H42 0.2782 12.9519 -0.5476 H 1 noname 0.0443 86 H43 1.4462 11.3033 2.4921 H 1 noname 0.0443 87 H44 2.8500 10.8922 1.2984 H 1 noname 0.0443 88 H45 3.1122 13.3895 2.2346 H 1 noname 0.0394 89 H46 3.8058 12.7654 0.7188 H 1 noname 0.0394 90 H47 2.9013 14.2984 0.7188 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 18 23 2 24 18 19 1 25 19 24 1 26 20 25 1 27 20 26 1 28 22 27 1 29 28 24 1 30 24 29 1 31 25 30 1 32 26 28 1 33 27 31 1 34 32 28 1 35 28 33 1 36 29 34 1 37 30 35 2 38 30 36 1 39 31 37 1 40 31 38 1 41 32 39 1 42 32 34 1 43 37 40 1 44 38 41 1 45 40 42 1 46 41 42 1 47 42 43 1 48 5 44 1 49 6 45 1 50 7 46 1 51 9 47 1 52 9 48 1 53 13 49 1 54 13 50 1 55 13 51 1 56 15 52 1 57 15 53 1 58 16 54 1 59 16 55 1 60 16 56 1 61 20 57 1 62 21 58 1 63 21 59 1 64 21 60 1 65 22 61 1 66 22 62 1 67 24 63 1 68 26 64 1 69 26 65 1 70 27 66 1 71 27 67 1 72 29 68 1 73 29 69 1 74 32 70 1 75 33 71 1 76 33 72 1 77 33 73 1 78 34 74 1 79 34 75 1 80 36 76 1 81 36 77 1 82 36 78 1 83 37 79 1 84 37 80 1 85 38 81 1 86 38 82 1 87 39 83 1 88 40 84 1 89 40 85 1 90 41 86 1 91 41 87 1 92 43 88 1 93 43 89 1 94 43 90 1 @SUBSTRUCTURE 1 noname 1