@MOLECULE 115902 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.5281 2.8900 0.5707 O.2 1 noname -0.2920 2 C1 2.4084 3.0305 0.0329 C.2 1 noname 0.0271 3 N1 2.1783 4.1875 -0.8891 N.3 1 noname -0.0639 4 C2 1.3419 2.0531 0.3199 C.2 1 noname 0.0246 5 C3 2.8585 5.4082 -0.3665 C.3 1 noname 0.0322 6 C4 0.8118 4.4776 -1.4411 C.3 1 noname 0.0063 7 C5 1.4147 0.8342 -0.4118 C.2 1 noname 0.0466 8 C6 0.3190 2.3377 1.2829 C.2 1 noname -0.0019 9 C7 2.0604 6.0710 0.7997 C.3 1 noname 0.0674 10 C8 -0.1494 5.1790 -0.4328 C.3 1 noname -0.0374 11 O2 2.4230 0.6032 -1.2793 O.3 1 noname -0.2683 12 C9 0.3961 -0.1302 -0.2019 C.2 1 noname 0.0106 13 C10 -0.6997 1.3569 1.4771 C.2 1 noname -0.0298 14 O3 2.6298 7.3343 1.1098 O.3 1 noname -0.3916 15 C11 0.5601 6.2711 0.4276 C.3 1 noname -0.0245 16 C12 2.0544 1.0705 -2.5686 C.3 1 noname 0.0423 17 C13 -0.6683 0.1106 0.7268 C.2 1 noname -0.0054 18 C14 -1.7139 -0.8825 0.8776 C.2 1 noname 0.0476 19 N2 -2.9395 -0.3721 1.2295 N.2 1 noname -0.2225 20 C15 -1.5894 -2.3091 0.6854 C.2 1 noname 0.0404 21 C16 -4.0577 -1.1282 1.4335 C.2 1 noname 0.0454 22 C17 -0.5216 -3.0143 0.3402 C.1 1 noname -0.0101 23 C18 -2.7528 -3.0665 0.9052 C.2 1 noname 0.0369 24 N3 -3.9248 -2.4757 1.2658 N.2 1 noname -0.2311 25 C19 0.4272 -3.6906 0.0262 C.1 1 noname -0.0269 26 C20 -2.7031 -4.5167 0.7433 C.3 1 noname 0.0467 27 C21 1.4838 -4.4222 -0.3195 C.2 1 noname -0.0258 28 C22 -3.0761 -5.1904 2.0654 C.3 1 noname -0.0597 29 C23 2.6867 -3.7810 -0.7510 C.2 1 noname 0.0129 30 C24 1.4495 -5.8561 -0.2675 C.2 1 noname -0.0243 31 N4 3.7542 -4.5876 -1.0958 N.2 1 noname -0.2633 32 C25 2.5642 -6.6688 -0.6283 C.2 1 noname -0.0315 33 C26 3.7288 -5.9679 -1.0486 C.2 1 noname 0.0173 34 N5 4.8203 -6.6589 -1.4048 N.3 1 noname -0.1209 35 H1 3.8020 5.0570 0.0513 H 1 noname 0.0462 36 H2 2.8595 6.1159 -1.1956 H 1 noname 0.0462 37 H3 0.9793 5.1859 -2.2525 H 1 noname 0.0435 38 H4 0.3788 3.4997 -1.6520 H 1 noname 0.0435 39 H5 0.3158 3.2692 1.8489 H 1 noname 0.0631 40 H6 2.1588 5.4781 1.7090 H 1 noname 0.0613 41 H7 -0.8878 5.7051 -1.0378 H 1 noname 0.0281 42 H8 -0.4684 4.4056 0.2660 H 1 noname 0.0281 43 H9 0.4317 -1.0658 -0.7600 H 1 noname 0.0657 44 H10 -1.4961 1.5584 2.1935 H 1 noname 0.0629 45 H11 2.6769 7.4388 2.0630 H 1 noname 0.2104 46 H12 0.0335 6.2596 1.3819 H 1 noname 0.0294 47 H13 0.5451 7.1675 -0.1924 H 1 noname 0.0294 48 H14 1.8672 0.2196 -3.2236 H 1 noname 0.0535 49 H15 1.1509 1.6752 -2.4913 H 1 noname 0.0535 50 H16 2.8623 1.6752 -2.9805 H 1 noname 0.0535 51 H17 -5.0095 -0.6784 1.7161 H 1 noname 0.1061 52 H18 -3.4779 -4.7640 0.0177 H 1 noname 0.0329 53 H19 -1.6616 -4.7593 0.5326 H 1 noname 0.0329 54 H20 -3.0418 -6.2731 1.9438 H 1 noname 0.0234 55 H21 -2.3696 -4.8891 2.8388 H 1 noname 0.0234 56 H22 -4.0827 -4.8891 2.3554 H 1 noname 0.0234 57 H23 2.7880 -2.6977 -0.8159 H 1 noname 0.0853 58 H24 0.5352 -6.3504 0.0609 H 1 noname 0.0637 59 H25 2.5282 -7.7573 -0.5856 H 1 noname 0.0656 60 H26 4.7637 -7.6583 -1.5391 H 1 noname 0.1257 61 H27 5.6995 -6.1803 -1.5391 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 9 5 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 22 25 3 27 23 26 1 28 23 24 1 29 25 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 8 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 12 43 1 47 13 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 16 50 1 54 21 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 32 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1