@MOLECULE 90479228 95 104 1 SMALL USER_CHARGES @ATOM 1 O1 3.4433 -0.0173 3.4361 O.3 1 noname -0.3614 2 O2 5.0401 2.0763 4.2159 O.3 1 noname -0.2075 3 O3 5.6430 2.1201 2.0210 O.2 1 noname -0.2518 4 N1 -0.5733 -1.9061 -0.4785 N.3 1 noname -0.2990 5 N2 1.3495 0.5480 2.8830 N.3 1 noname -0.1122 6 N3 1.7836 6.0720 0.4758 N.3 1 noname -0.2907 7 N4 -1.3003 4.9369 1.9979 N.3 1 noname -0.0790 8 C1 -0.1213 -0.9106 1.6714 C.3 1 noname 0.0434 9 C2 1.1833 -0.0208 1.5693 C.3 1 noname 0.0335 10 C3 -0.0532 -2.2525 0.8751 C.3 1 noname 0.0212 11 C4 2.5285 -0.7464 1.1650 C.3 1 noname 0.0025 12 C5 2.3395 -1.9577 0.1902 C.3 1 noname -0.0293 13 C6 1.3298 -2.9435 0.8201 C.3 1 noname -0.0330 14 C7 -1.4055 -0.2429 1.0659 C.3 1 noname -0.0275 15 C8 1.8840 -1.6112 -1.2843 C.3 1 noname -0.0255 16 C9 -0.2845 -0.9939 3.1390 C.2 1 noname -0.0562 17 C10 -1.7544 -1.0405 -0.2098 C.3 1 noname -0.0005 18 C11 0.3825 -1.2140 -1.3986 C.3 1 noname 0.0016 19 C12 3.4224 -1.0571 2.4170 C.3 1 noname 0.0535 20 C13 0.4855 -0.0216 3.7826 C.2 1 noname -0.0287 21 C14 2.6016 1.1703 3.2686 C.3 1 noname 0.1274 22 C15 2.7069 -0.4989 -2.0216 C.3 1 noname -0.0518 23 C16 3.3148 2.3135 2.4219 C.3 1 noname 0.0918 24 C17 -1.1293 -1.8357 3.8851 C.2 1 noname -0.0596 25 C18 0.3833 0.1627 5.1824 C.2 1 noname -0.0643 26 C19 2.5613 3.7755 2.3167 C.3 1 noname -0.0011 27 C20 4.2020 -0.8228 -2.1472 C.3 1 noname -0.0651 28 C21 -1.2001 -1.6874 5.2840 C.2 1 noname -0.0887 29 C22 -0.4553 -0.6825 5.9311 C.2 1 noname -0.0662 30 C23 4.7395 2.2450 2.8742 C.2 1 noname 0.1429 31 C24 1.4136 3.6018 1.1669 C.3 1 noname -0.0245 32 C25 3.2770 5.1638 2.2491 C.2 1 noname -0.0669 33 C26 0.8268 4.9135 0.5321 C.3 1 noname 0.0491 34 C27 2.4587 6.3052 1.7605 C.3 1 noname 0.0203 35 C28 -0.4682 5.4155 1.0557 C.2 1 noname -0.1109 36 C29 4.4879 5.5824 2.6799 C.2 1 noname -0.0761 37 C30 1.2699 7.3789 -0.1199 C.3 1 noname 0.0033 38 C31 -0.9585 6.6341 0.5769 C.2 1 noname -0.0255 39 C32 -0.2393 7.4081 -0.4611 C.3 1 noname 0.0258 40 C33 6.3014 2.1179 4.9059 C.3 1 noname 0.0453 41 C34 5.3135 5.0600 3.7041 C.3 1 noname -0.0466 42 C35 -2.0963 6.9089 1.3110 C.2 1 noname -0.0298 43 C36 -2.3043 5.8217 2.1672 C.2 1 noname -0.0876 44 C37 -2.9514 8.0292 1.3284 C.2 1 noname -0.0395 45 C38 -3.3974 5.7938 3.0395 C.2 1 noname -0.0438 46 C39 -4.0073 8.0418 2.2593 C.2 1 noname -0.0540 47 C40 -4.2417 6.9307 3.1024 C.2 1 noname -0.0511 48 H1 1.0319 0.7840 0.8508 H 1 noname 0.0485 49 H2 -0.7391 -2.9836 1.3122 H 1 noname 0.0477 50 H3 3.1373 -0.0385 0.6119 H 1 noname 0.0346 51 H4 3.3010 -2.4777 0.1164 H 1 noname 0.0311 52 H5 1.2787 -3.8574 0.2187 H 1 noname 0.0286 53 H6 1.6297 -3.2489 1.8243 H 1 noname 0.0286 54 H7 -2.2691 -0.2886 1.7368 H 1 noname 0.0290 55 H8 -1.2412 0.8111 0.8230 H 1 noname 0.0290 56 H9 2.0025 -2.5379 -1.8639 H 1 noname 0.0318 57 H10 -2.6294 -1.6768 -0.0514 H 1 noname 0.0431 58 H11 -1.9985 -0.3592 -1.0367 H 1 noname 0.0431 59 H12 0.0425 -1.4349 -2.4161 H 1 noname 0.0433 60 H13 0.3118 -0.1272 -1.2719 H 1 noname 0.0433 61 H14 3.0761 -1.9620 2.9147 H 1 noname 0.0570 62 H15 4.4539 -1.2413 2.1087 H 1 noname 0.0570 63 H16 2.4846 1.5883 4.2774 H 1 noname 0.0791 64 H17 2.3091 -0.3549 -3.0323 H 1 noname 0.0267 65 H18 2.5937 0.4639 -1.5147 H 1 noname 0.0267 66 H19 3.3461 1.9507 1.3981 H 1 noname 0.0457 67 H20 -1.6951 -2.5433 3.4233 H 1 noname 0.0626 68 H21 0.9129 0.8886 5.6696 H 1 noname 0.0639 69 H22 1.9833 3.8618 3.2491 H 1 noname 0.0359 70 H23 4.7082 -0.0121 -2.6723 H 1 noname 0.0230 71 H24 4.3212 -1.7487 -2.7102 H 1 noname 0.0230 72 H25 4.6560 -0.9363 -1.1625 H 1 noname 0.0230 73 H26 -1.8004 -2.3057 5.8313 H 1 noname 0.0622 74 H27 -0.5211 -0.5656 6.9418 H 1 noname 0.0623 75 H28 0.5964 2.9846 1.5196 H 1 noname 0.0293 76 H29 1.8419 3.0732 0.3175 H 1 noname 0.0293 77 H30 0.6127 4.6778 -0.5192 H 1 noname 0.0531 78 H31 1.7456 6.5500 2.5514 H 1 noname 0.0478 79 H32 3.0456 7.2140 1.6224 H 1 noname 0.0478 80 H33 4.8929 6.4306 2.3554 H 1 noname 0.0573 81 H34 1.4277 8.2419 0.5381 H 1 noname 0.0434 82 H35 1.8549 7.5796 -1.0135 H 1 noname 0.0434 83 H36 -0.6093 8.4355 -0.5268 H 1 noname 0.0330 84 H37 -0.3850 6.9195 -1.4257 H 1 noname 0.0330 85 H38 -1.1929 4.1091 2.4938 H 1 noname 0.1525 86 H39 6.2341 1.6014 5.8703 H 1 noname 0.0536 87 H40 7.1317 1.6883 4.3324 H 1 noname 0.0536 88 H41 6.5193 3.1573 5.1266 H 1 noname 0.0536 89 H42 4.6883 4.5446 4.4328 H 1 noname 0.0273 90 H43 5.8451 5.8758 4.1939 H 1 noname 0.0273 91 H44 6.0306 4.3598 3.2757 H 1 noname 0.0273 92 H45 -2.7927 8.8146 0.6958 H 1 noname 0.0629 93 H46 -3.5742 4.9794 3.6299 H 1 noname 0.0642 94 H47 -4.6082 8.8682 2.3272 H 1 noname 0.0622 95 H48 -5.0166 6.9500 3.7696 H 1 noname 0.0623 @BOND 1 1 19 1 2 1 21 1 3 2 30 1 4 2 40 1 5 3 30 2 6 4 10 1 7 4 17 1 8 4 18 1 9 5 9 1 10 5 20 1 11 5 21 1 12 6 33 1 13 6 34 1 14 6 37 1 15 7 35 1 16 7 43 1 17 7 85 1 18 8 9 1 19 8 10 1 20 8 14 1 21 8 16 1 22 9 11 1 23 9 48 1 24 10 13 1 25 10 49 1 26 11 12 1 27 11 19 1 28 11 50 1 29 12 13 1 30 12 15 1 31 12 51 1 32 13 52 1 33 13 53 1 34 14 17 1 35 14 54 1 36 14 55 1 37 15 18 1 38 15 22 1 39 15 56 1 40 16 20 1 41 16 24 2 42 17 57 1 43 17 58 1 44 18 59 1 45 18 60 1 46 19 61 1 47 19 62 1 48 20 25 2 49 21 23 1 50 21 63 1 51 22 27 1 52 22 64 1 53 22 65 1 54 23 26 1 55 23 30 1 56 23 66 1 57 24 28 1 58 24 67 1 59 25 29 1 60 25 68 1 61 26 31 1 62 26 32 1 63 26 69 1 64 27 70 1 65 27 71 1 66 27 72 1 67 28 29 2 68 28 73 1 69 29 74 1 70 31 33 1 71 31 75 1 72 31 76 1 73 32 34 1 74 32 36 2 75 33 35 1 76 33 77 1 77 34 78 1 78 34 79 1 79 35 38 2 80 36 41 1 81 36 80 1 82 37 39 1 83 37 81 1 84 37 82 1 85 38 39 1 86 38 42 1 87 39 83 1 88 39 84 1 89 40 86 1 90 40 87 1 91 40 88 1 92 41 89 1 93 41 90 1 94 41 91 1 95 42 43 1 96 42 44 2 97 43 45 2 98 44 46 1 99 44 92 1 100 45 47 1 101 45 93 1 102 46 47 2 103 46 94 1 104 47 95 1 @SUBSTRUCTURE 1 noname 1