@MOLECULE 112500547 104 113 1 SMALL USER_CHARGES @ATOM 1 O1 9.4390 1.2589 -3.3421 O.3 1 noname -0.2044 2 O2 11.6670 5.5320 2.6741 O.3 1 noname -0.2044 3 O3 5.7359 4.0416 -2.3802 O.2 1 noname -0.2886 4 O4 6.9377 3.4326 2.9141 O.2 1 noname -0.2886 5 O5 9.1949 1.5156 -5.6175 O.2 1 noname -0.2478 6 O6 12.2696 4.5121 4.6182 O.2 1 noname -0.2478 7 O7 3.8624 -0.3358 0.0492 O.3 1 noname -0.2449 8 O8 5.6156 8.8111 3.5207 O.3 1 noname -0.2449 9 O9 1.6911 0.6446 0.0314 O.3 1 noname -0.2453 10 O10 3.6903 7.9865 4.6982 O.3 1 noname -0.2453 11 N1 6.8105 2.5713 -3.4541 N.3 1 noname -0.0470 12 N2 8.9695 4.2445 3.5358 N.3 1 noname -0.0470 13 N3 4.1522 2.5141 -5.9946 N.3 1 noname -0.0662 14 N4 7.7717 3.5393 6.8946 N.3 1 noname -0.0662 15 N5 7.1187 3.6234 0.2038 N.3 1 noname -0.2866 16 C1 5.6694 1.8221 -4.0693 C.3 1 noname 0.0816 17 C2 8.4590 4.8491 4.7969 C.3 1 noname 0.0816 18 C3 7.9808 3.0078 -4.2241 C.3 1 noname 0.1081 19 C4 10.3287 3.6468 3.5161 C.3 1 noname 0.1081 20 C5 5.3069 2.5573 -5.3130 C.2 1 noname -0.0870 21 C6 8.5100 3.7331 5.7901 C.2 1 noname -0.0870 22 C7 7.5286 3.7902 -5.5195 C.3 1 noname 0.0002 23 C8 10.3402 2.4648 4.5526 C.3 1 noname 0.0002 24 C9 6.1804 3.4239 -5.9758 C.2 1 noname -0.0198 25 C10 9.3623 2.6391 5.6392 C.2 1 noname -0.0198 26 C11 5.5105 3.8598 -7.1071 C.2 1 noname -0.0289 27 C12 9.0548 1.7678 6.6622 C.2 1 noname -0.0289 28 C13 4.5086 1.4949 -3.1294 C.2 1 noname -0.0442 29 C14 7.1483 5.6387 4.7531 C.2 1 noname -0.0442 30 C15 6.6375 3.1830 -2.2774 C.2 1 noname 0.0566 31 C16 8.0710 3.8353 2.5498 C.2 1 noname 0.0566 32 C17 4.2407 3.2965 -7.0639 C.2 1 noname -0.0860 33 C18 8.0603 2.3578 7.4254 C.2 1 noname -0.0860 34 C19 7.5625 3.1755 -1.1233 C.3 1 noname 0.0731 35 C20 8.3324 3.7500 1.0718 C.3 1 noname 0.0731 36 C21 8.9233 1.8874 -4.4450 C.2 1 noname 0.1485 37 C22 11.4584 4.5974 3.6595 C.2 1 noname 0.1485 38 C23 5.8879 4.6911 -8.1720 C.2 1 noname -0.0394 39 C24 9.5556 0.5059 7.0069 C.2 1 noname -0.0394 40 C25 4.7815 0.5955 -2.0573 C.2 1 noname -0.0077 41 C26 7.0770 6.8976 4.0864 C.2 1 noname -0.0077 42 C27 3.2055 2.0926 -3.2133 C.2 1 noname -0.0497 43 C28 5.9391 5.1919 5.3760 C.2 1 noname -0.0497 44 C29 6.4893 4.9579 0.2235 C.3 1 noname -0.0036 45 C30 3.2793 3.5726 -8.0423 C.2 1 noname -0.0437 46 C31 7.5144 1.7468 8.5518 C.2 1 noname -0.0437 47 C32 3.7417 0.4037 -1.0667 C.2 1 noname 0.0333 48 C33 5.8725 7.6338 4.1069 C.2 1 noname 0.0333 49 C34 4.9402 4.9622 -9.1812 C.2 1 noname -0.0540 50 C35 9.0414 -0.1260 8.1571 C.2 1 noname -0.0540 51 C36 3.6417 4.4135 -9.1115 C.2 1 noname -0.0511 52 C37 8.0306 0.4872 8.9280 C.2 1 noname -0.0511 53 C38 2.2227 1.7854 -2.1956 C.2 1 noname -0.0154 54 C39 4.7791 5.9622 5.4574 C.2 1 noname -0.0154 55 C40 2.4337 0.9581 -1.0389 C.2 1 noname 0.0309 56 C41 4.7531 7.1806 4.7860 C.2 1 noname 0.0309 57 C42 4.9530 4.9428 0.1644 C.3 1 noname -0.0524 58 C43 2.7925 0.2141 0.8488 C.3 1 noname 0.1587 59 C44 4.2383 9.0305 3.8845 C.3 1 noname 0.1587 60 C45 9.9870 -0.0588 -3.3413 C.3 1 noname 0.0454 61 C46 12.4371 6.7371 2.8135 C.3 1 noname 0.0454 62 H1 6.0694 0.8601 -4.4017 H 1 noname 0.0588 63 H2 9.2065 5.5672 5.1295 H 1 noname 0.0588 64 H3 8.5491 3.7873 -3.6842 H 1 noname 0.0584 65 H4 10.5149 3.1134 2.5774 H 1 noname 0.0584 66 H5 8.2449 3.6103 -6.3212 H 1 noname 0.0338 67 H6 7.5187 4.8669 -5.3501 H 1 noname 0.0338 68 H7 10.1446 1.5257 4.0350 H 1 noname 0.0338 69 H8 11.3357 2.3038 4.9665 H 1 noname 0.0338 70 H9 3.3701 2.0113 -5.7375 H 1 noname 0.1525 71 H10 7.1112 4.1398 7.2476 H 1 noname 0.1525 72 H11 8.0295 2.1943 -1.0383 H 1 noname 0.0527 73 H12 8.4056 3.7971 -1.4247 H 1 noname 0.0527 74 H13 9.0114 2.9214 0.8701 H 1 noname 0.0527 75 H14 8.9107 4.6300 0.7903 H 1 noname 0.0527 76 H15 6.8281 5.0874 -8.2220 H 1 noname 0.0629 77 H16 10.2870 0.0702 6.4431 H 1 noname 0.0629 78 H17 5.6827 0.1122 -1.9622 H 1 noname 0.0654 79 H18 7.8830 7.2871 3.5903 H 1 noname 0.0654 80 H19 2.9234 2.7543 -3.9313 H 1 noname 0.0627 81 H20 5.8374 4.2793 5.7928 H 1 noname 0.0627 82 H21 6.8788 5.5555 -0.6007 H 1 noname 0.0428 83 H22 6.7793 5.4461 1.1540 H 1 noname 0.0428 84 H23 2.3402 3.1715 -7.9830 H 1 noname 0.0642 85 H24 6.7700 2.1930 9.1003 H 1 noname 0.0642 86 H25 5.1953 5.5611 -9.9669 H 1 noname 0.0622 87 H26 9.4135 -1.0338 8.4353 H 1 noname 0.0622 88 H27 2.9592 4.6230 -9.8441 H 1 noname 0.0623 89 H28 7.6798 0.0263 9.7747 H 1 noname 0.0623 90 H29 1.3028 2.2159 -2.2955 H 1 noname 0.0651 91 H30 3.9715 5.6024 5.9716 H 1 noname 0.0651 92 H31 4.5785 5.9663 0.1837 H 1 noname 0.0243 93 H32 4.6295 4.4548 -0.7550 H 1 noname 0.0243 94 H33 4.5617 4.3966 1.0227 H 1 noname 0.0243 95 H34 2.4463 -0.5371 1.5586 H 1 noname 0.0892 96 H35 3.1874 1.1002 1.3458 H 1 noname 0.0892 97 H36 3.6372 9.1409 2.9819 H 1 noname 0.0892 98 H37 4.1387 9.9883 4.3952 H 1 noname 0.0892 99 H38 9.4215 -0.6870 -2.6531 H 1 noname 0.0536 100 H39 9.9291 -0.4770 -4.3462 H 1 noname 0.0536 101 H40 11.0290 -0.0187 -3.0239 H 1 noname 0.0536 102 H41 11.7999 7.5999 2.6195 H 1 noname 0.0536 103 H42 12.8343 6.7993 3.8266 H 1 noname 0.0536 104 H43 13.2612 6.7263 2.1002 H 1 noname 0.0536 @BOND 1 1 36 1 2 1 60 1 3 2 37 1 4 2 61 1 5 3 30 2 6 4 31 2 7 5 36 2 8 6 37 2 9 7 47 1 10 7 58 1 11 8 48 1 12 8 59 1 13 9 55 1 14 9 58 1 15 10 56 1 16 10 59 1 17 11 16 1 18 11 18 1 19 11 30 1 20 12 17 1 21 12 19 1 22 12 31 1 23 13 20 1 24 13 32 1 25 13 70 1 26 14 21 1 27 14 33 1 28 14 71 1 29 15 34 1 30 15 35 1 31 15 44 1 32 16 20 1 33 16 28 1 34 16 62 1 35 17 21 1 36 17 29 1 37 17 63 1 38 18 22 1 39 18 36 1 40 18 64 1 41 19 23 1 42 19 37 1 43 19 65 1 44 20 24 2 45 21 25 2 46 22 24 1 47 22 66 1 48 22 67 1 49 23 25 1 50 23 68 1 51 23 69 1 52 24 26 1 53 25 27 1 54 26 32 1 55 26 38 2 56 27 33 1 57 27 39 2 58 28 40 2 59 28 42 1 60 29 41 2 61 29 43 1 62 30 34 1 63 31 35 1 64 32 45 2 65 33 46 2 66 34 72 1 67 34 73 1 68 35 74 1 69 35 75 1 70 38 49 1 71 38 76 1 72 39 50 1 73 39 77 1 74 40 47 1 75 40 78 1 76 41 48 1 77 41 79 1 78 42 53 2 79 42 80 1 80 43 54 2 81 43 81 1 82 44 57 1 83 44 82 1 84 44 83 1 85 45 51 1 86 45 84 1 87 46 52 1 88 46 85 1 89 47 55 2 90 48 56 2 91 49 51 2 92 49 86 1 93 50 52 2 94 50 87 1 95 51 88 1 96 52 89 1 97 53 55 1 98 53 90 1 99 54 56 1 100 54 91 1 101 57 92 1 102 57 93 1 103 57 94 1 104 58 95 1 105 58 96 1 106 59 97 1 107 59 98 1 108 60 99 1 109 60 100 1 110 60 101 1 111 61 102 1 112 61 103 1 113 61 104 1 @SUBSTRUCTURE 1 noname 1