@MOLECULE 174516 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 5.2603 3.3570 -1.0294 O.3 1 noname -0.3783 2 C1 4.2049 3.7086 -0.0859 C.3 1 noname 0.0625 3 C2 4.8772 2.6178 -2.2417 C.3 1 noname 0.0600 4 C3 3.3901 2.4442 0.3335 C.3 1 noname 0.0380 5 C4 3.7156 1.5971 -2.0291 C.3 1 noname 0.0299 6 N1 3.6469 1.3275 -0.6107 N.3 1 noname -0.0528 7 C5 3.7026 2.2465 1.8362 C.3 1 noname -0.0468 8 C6 3.8715 0.0307 -0.2463 C.2 1 noname 0.0954 9 N2 4.9386 -0.6839 -0.7196 N.2 1 noname -0.2300 10 N3 3.0368 -0.5548 0.6401 N.2 1 noname -0.2366 11 C7 5.2171 -1.9293 -0.2677 C.2 1 noname 0.0514 12 C8 3.2139 -1.8044 1.1192 C.2 1 noname 0.0567 13 N4 6.3341 -2.5971 -0.7200 N.2 1 noname -0.2041 14 C9 4.3613 -2.5444 0.7050 C.2 1 noname -0.0114 15 N5 2.1869 -2.2669 1.9247 N.3 1 noname -0.0852 16 C10 6.6796 -3.8498 -0.2843 C.2 1 noname 0.0301 17 C11 4.7089 -3.8467 1.1560 C.2 1 noname -0.0134 18 C12 2.2613 -2.2727 3.3876 C.3 1 noname 0.0365 19 C13 0.9449 -2.6598 1.2670 C.3 1 noname 0.0284 20 C14 7.8202 -4.4704 -0.7802 C.2 1 noname -0.0390 21 C15 5.8698 -4.5108 0.6738 C.2 1 noname -0.0099 22 C16 0.9364 -1.8260 4.0770 C.3 1 noname 0.0625 23 C17 3.4050 -1.3644 3.8437 C.3 1 noname -0.0469 24 C18 -0.2315 -1.7804 1.7719 C.3 1 noname 0.0599 25 C19 8.9083 -3.7050 -1.1833 C.2 1 noname -0.0145 26 C20 7.8728 -5.8563 -0.8730 C.2 1 noname -0.0223 27 O2 -0.0795 -1.3050 3.1617 O.3 1 noname -0.3783 28 C21 10.0490 -4.3256 -1.6792 C.2 1 noname -0.0099 29 C22 9.0135 -6.4768 -1.3689 C.2 1 noname -0.0197 30 C23 10.1015 -5.7115 -1.7720 C.2 1 noname 0.0182 31 C24 11.1919 -3.5218 -2.1025 C.3 1 noname 0.0232 32 O3 11.2094 -6.3142 -2.2536 O.3 1 noname -0.2743 33 N6 11.0547 -3.1877 -3.5192 N.3 1 noname -0.3122 34 C25 12.1016 -6.5894 -1.1837 C.3 1 noname 0.0423 35 C26 12.1991 -2.3827 -3.9432 C.3 1 noname -0.0016 36 C27 12.0555 -2.0331 -5.4258 C.3 1 noname -0.0288 37 C28 13.2532 -1.1907 -5.8694 C.3 1 noname -0.0489 38 C29 11.9097 -0.5180 -5.5807 C.3 1 noname -0.0489 39 H1 4.7228 4.0773 0.7994 H 1 noname 0.0582 40 H2 3.5339 4.3665 -0.6384 H 1 noname 0.0582 41 H3 4.5058 3.3826 -2.9237 H 1 noname 0.0580 42 H4 5.7635 2.0392 -2.5021 H 1 noname 0.0580 43 H5 2.3063 2.4835 0.2245 H 1 noname 0.0493 44 H6 2.7752 2.0828 -2.2895 H 1 noname 0.0459 45 H7 3.9914 0.6545 -2.5020 H 1 noname 0.0459 46 H8 3.7493 1.1808 2.0605 H 1 noname 0.0247 47 H9 4.6607 2.7097 2.0721 H 1 noname 0.0247 48 H10 2.9180 2.7097 2.4345 H 1 noname 0.0247 49 H11 4.0724 -4.3462 1.8864 H 1 noname 0.0632 50 H12 2.4575 -3.3169 3.6312 H 1 noname 0.0492 51 H13 1.0929 -2.4401 0.2096 H 1 noname 0.0459 52 H14 0.7555 -3.6836 1.5896 H 1 noname 0.0459 53 H15 6.1336 -5.5061 1.0314 H 1 noname 0.0645 54 H16 0.4841 -2.7210 4.5041 H 1 noname 0.0582 55 H17 1.1829 -0.9804 4.7192 H 1 noname 0.0582 56 H18 3.4367 -1.3392 4.9330 H 1 noname 0.0247 57 H19 4.3500 -1.7504 3.4615 H 1 noname 0.0247 58 H20 3.2430 -0.3565 3.4615 H 1 noname 0.0247 59 H21 -0.2279 -0.8741 1.1663 H 1 noname 0.0580 60 H22 -1.1145 -2.4191 1.7917 H 1 noname 0.0580 61 H23 8.8671 -2.6182 -1.1105 H 1 noname 0.0634 62 H24 7.0196 -6.4564 -0.5570 H 1 noname 0.0630 63 H25 9.0547 -7.5636 -1.4417 H 1 noname 0.0650 64 H26 11.1376 -2.5833 -1.5508 H 1 noname 0.0479 65 H27 12.0732 -4.1567 -2.0124 H 1 noname 0.0479 66 H28 10.2879 -3.4694 -4.1132 H 1 noname 0.1225 67 H29 12.2023 -7.6680 -1.0629 H 1 noname 0.0535 68 H30 13.0771 -6.1557 -1.4035 H 1 noname 0.0535 69 H31 11.7101 -6.1557 -0.2635 H 1 noname 0.0535 70 H32 12.1374 -1.4524 -3.3785 H 1 noname 0.0430 71 H33 13.0731 -3.0259 -3.8402 H 1 noname 0.0430 72 H34 11.5340 -2.9091 -5.8114 H 1 noname 0.0315 73 H35 14.0280 -1.0393 -5.1179 H 1 noname 0.0270 74 H36 13.5236 -1.2724 -6.9222 H 1 noname 0.0270 75 H37 11.3512 -0.1846 -6.4553 H 1 noname 0.0270 76 H38 11.8557 0.0485 -4.6510 H 1 noname 0.0270 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 35 36 1 41 36 37 1 42 36 38 1 43 37 38 1 44 2 39 1 45 2 40 1 46 3 41 1 47 3 42 1 48 4 43 1 49 5 44 1 50 5 45 1 51 7 46 1 52 7 47 1 53 7 48 1 54 17 49 1 55 18 50 1 56 19 51 1 57 19 52 1 58 21 53 1 59 22 54 1 60 22 55 1 61 23 56 1 62 23 57 1 63 23 58 1 64 24 59 1 65 24 60 1 66 25 61 1 67 26 62 1 68 29 63 1 69 31 64 1 70 31 65 1 71 33 66 1 72 34 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 37 73 1 79 37 74 1 80 38 75 1 81 38 76 1 @SUBSTRUCTURE 1 noname 1