@MOLECULE 174436 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 4.5310 4.0423 -0.4691 O.2 1 noname -0.2948 2 C1 5.0919 3.5291 0.5231 C.2 1 noname 0.0162 3 N1 6.5683 3.3331 0.5425 N.3 1 noname -0.0661 4 C2 4.3200 3.1151 1.6721 C.2 1 noname -0.0025 5 C3 7.2914 4.0314 -0.5018 C.3 1 noname 0.0187 6 C4 7.3853 2.5309 1.4654 C.3 1 noname 0.0187 7 C5 3.1087 2.4618 1.3613 C.2 1 noname 0.0088 8 C6 4.7303 3.2824 3.0286 C.2 1 noname -0.0085 9 C7 7.9645 5.1979 0.2761 C.3 1 noname 0.0086 10 C8 8.1068 3.6116 2.3290 C.3 1 noname 0.0086 11 C9 2.3390 1.9053 2.4285 C.2 1 noname -0.0143 12 C10 4.0508 2.6514 4.0998 C.2 1 noname -0.0376 13 N2 8.5054 4.8832 1.6391 N.3 1 noname -0.3141 14 C11 1.0071 1.4753 2.1560 C.2 1 noname 0.0304 15 C12 2.8791 1.9315 3.7627 C.2 1 noname -0.0172 16 N3 0.6733 1.0339 0.8974 N.2 1 noname -0.2025 17 C13 -0.0098 1.6203 3.1471 C.2 1 noname -0.0085 18 C14 -0.5980 0.7103 0.5339 C.2 1 noname 0.0516 19 C15 -1.3256 1.2905 2.8277 C.2 1 noname -0.0132 20 N4 -0.8966 0.3169 -0.7311 N.2 1 noname -0.2299 21 C16 -1.6122 0.8190 1.5319 C.2 1 noname -0.0101 22 C17 -2.1713 -0.0357 -1.0749 C.2 1 noname 0.0954 23 C18 -2.9144 0.4490 1.1525 C.2 1 noname 0.0568 24 N5 -3.1225 0.0317 -0.1103 N.2 1 noname -0.2366 25 N6 -2.5803 -0.4118 -2.3296 N.3 1 noname -0.0528 26 N7 -4.0062 0.5594 1.9425 N.3 1 noname -0.0852 27 C19 -2.1731 0.3842 -3.4834 C.3 1 noname 0.0380 28 C20 -3.6003 -1.4539 -2.4411 C.3 1 noname 0.0299 29 C21 -4.3954 -0.5526 2.8023 C.3 1 noname 0.0365 30 C22 -4.8178 1.7279 1.6828 C.3 1 noname 0.0284 31 C23 -3.4019 0.7213 -4.3933 C.3 1 noname 0.0625 32 C24 -1.0970 -0.3048 -4.3376 C.3 1 noname -0.0468 33 C25 -4.8402 -0.8881 -3.2033 C.3 1 noname 0.0600 34 C26 -5.9441 -0.6904 2.8539 C.3 1 noname 0.0625 35 C27 -3.8771 -0.4729 4.2490 C.3 1 noname -0.0469 36 C28 -6.2102 1.2158 1.2172 C.3 1 noname 0.0599 37 O2 -4.6546 0.4742 -3.6922 O.3 1 noname -0.3783 38 O3 -6.5749 -0.1308 1.6641 O.3 1 noname -0.3783 39 H1 8.0614 3.3530 -0.8693 H 1 noname 0.0449 40 H2 6.5504 4.4386 -1.1897 H 1 noname 0.0449 41 H3 6.6991 1.9701 2.1000 H 1 noname 0.0449 42 H4 8.1268 2.0037 0.8652 H 1 noname 0.0449 43 H5 2.7769 2.3891 0.3256 H 1 noname 0.0637 44 H6 5.5907 3.9126 3.2538 H 1 noname 0.0630 45 H7 8.8425 5.4775 -0.3061 H 1 noname 0.0441 46 H8 7.1766 5.9285 0.4592 H 1 noname 0.0441 47 H9 7.3819 3.9278 3.0792 H 1 noname 0.0441 48 H10 9.0518 3.1652 2.6385 H 1 noname 0.0441 49 H11 4.4097 2.7162 5.1270 H 1 noname 0.0623 50 H12 9.1379 5.5274 2.0921 H 1 noname 0.1223 51 H13 2.3763 1.3791 4.5565 H 1 noname 0.0629 52 H14 0.2187 1.9834 4.1491 H 1 noname 0.0645 53 H15 -2.1124 1.3989 3.5743 H 1 noname 0.0632 54 H16 -1.7419 1.2682 -3.0135 H 1 noname 0.0493 55 H17 -3.1559 -2.2352 -3.0576 H 1 noname 0.0459 56 H18 -3.9076 -1.6748 -1.4189 H 1 noname 0.0459 57 H19 -3.8922 -1.3797 2.3014 H 1 noname 0.0492 58 H20 -4.9379 2.2325 2.6414 H 1 noname 0.0459 59 H21 -4.3440 2.2466 0.8494 H 1 noname 0.0459 60 H22 -3.3892 1.7945 -4.5837 H 1 noname 0.0582 61 H23 -3.3995 0.0197 -5.2275 H 1 noname 0.0582 62 H24 -0.3616 -0.7756 -3.6852 H 1 noname 0.0247 63 H25 -1.5629 -1.0632 -4.9667 H 1 noname 0.0247 64 H26 -0.6032 0.4358 -4.9667 H 1 noname 0.0247 65 H27 -4.9650 -1.4884 -4.1045 H 1 noname 0.0580 66 H28 -5.6539 -0.8123 -2.4820 H 1 noname 0.0580 67 H29 -6.1790 -1.7545 2.8263 H 1 noname 0.0582 68 H30 -6.2999 -0.0751 3.6803 H 1 noname 0.0582 69 H31 -3.7367 -1.4803 4.6407 H 1 noname 0.0247 70 H32 -2.9258 0.0591 4.2653 H 1 noname 0.0247 71 H33 -4.6015 0.0591 4.8657 H 1 noname 0.0247 72 H34 -6.9523 1.8630 1.6847 H 1 noname 0.0580 73 H35 -6.1649 1.1343 0.1312 H 1 noname 0.0580 @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 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 1 15 11 15 2 16 12 15 1 17 14 16 2 18 14 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 22 25 1 28 23 26 1 29 23 24 1 30 27 25 1 31 25 28 1 32 29 26 1 33 26 30 1 34 27 31 1 35 27 32 1 36 28 33 1 37 29 34 1 38 29 35 1 39 30 36 1 40 31 37 1 41 33 37 1 42 34 38 1 43 36 38 1 44 5 39 1 45 5 40 1 46 6 41 1 47 6 42 1 48 7 43 1 49 8 44 1 50 9 45 1 51 9 46 1 52 10 47 1 53 10 48 1 54 12 49 1 55 13 50 1 56 15 51 1 57 17 52 1 58 19 53 1 59 27 54 1 60 28 55 1 61 28 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 32 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 34 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 36 73 1 @SUBSTRUCTURE 1 noname 1