@MOLECULE 174379 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 0.7815 -10.5414 -1.6389 O.3 1 noname -0.3783 2 C1 0.3348 -11.8255 -2.1675 C.3 1 noname 0.0625 3 C2 0.7998 -9.3920 -2.5562 C.3 1 noname 0.0600 4 C3 1.1466 -12.2143 -3.4434 C.3 1 noname 0.0380 5 C4 1.1826 -9.7516 -4.0261 C.3 1 noname 0.0299 6 N1 1.8583 -11.0287 -3.9843 N.3 1 noname -0.0528 7 C5 1.9657 -13.4614 -3.0327 C.3 1 noname -0.0468 8 C6 3.1510 -11.0254 -4.4241 C.2 1 noname 0.0954 9 N2 4.0624 -10.0971 -3.9984 N.2 1 noname -0.2299 10 N3 3.5556 -11.9923 -5.2766 N.2 1 noname -0.2366 11 C7 5.3674 -10.1680 -4.3513 C.2 1 noname 0.0514 12 C8 4.8273 -12.1201 -5.7113 C.2 1 noname 0.0567 13 N4 6.2701 -9.2527 -3.8558 N.2 1 noname -0.2035 14 C9 5.8162 -11.2153 -5.2224 C.2 1 noname -0.0109 15 N5 5.0155 -13.0995 -6.6719 N.3 1 noname -0.0852 16 C10 7.6061 -9.2854 -4.1597 C.2 1 noname 0.0302 17 C11 7.1992 -11.2513 -5.5482 C.2 1 noname -0.0134 18 C12 5.5548 -14.4260 -6.3637 C.3 1 noname 0.0365 19 C13 4.5478 -12.8104 -8.0237 C.3 1 noname 0.0284 20 C14 8.4659 -8.3320 -3.6269 C.2 1 noname -0.0295 21 C15 8.1086 -10.2950 -5.0194 C.2 1 noname -0.0094 22 C16 4.8203 -15.5817 -7.1087 C.3 1 noname 0.0625 23 C17 5.4851 -14.6668 -4.8543 C.3 1 noname -0.0469 24 C18 3.4620 -13.8372 -8.4472 C.3 1 noname 0.0599 25 C19 8.1943 -7.7673 -2.3862 C.2 1 noname 0.0170 26 C20 9.5971 -7.9432 -4.3349 C.2 1 noname -0.0148 27 O2 3.6162 -15.1705 -7.8316 O.3 1 noname -0.3783 28 C21 9.0541 -6.8138 -1.8534 C.2 1 noname 0.0286 29 C22 10.4569 -6.9898 -3.8021 C.2 1 noname -0.0100 30 C23 8.8017 -6.2889 -0.7001 C.1 1 noname 0.0730 31 C24 10.1854 -6.4251 -2.5614 C.2 1 noname 0.0489 32 N6 8.5775 -5.8225 0.3246 N.1 1 noname -0.1810 33 O3 11.0204 -5.4990 -2.0439 O.3 1 noname -0.2632 34 C25 12.0189 -6.1436 -1.2669 C.3 1 noname 0.0587 35 C26 12.9653 -5.0941 -0.6804 C.3 1 noname -0.0384 36 C27 12.8116 -7.1069 -2.1527 C.3 1 noname -0.0384 37 H1 0.5706 -12.5529 -1.3907 H 1 noname 0.0582 38 H2 -0.7004 -11.6668 -2.4694 H 1 noname 0.0582 39 H3 -0.2314 -9.0392 -2.5748 H 1 noname 0.0580 40 H4 1.5898 -8.7467 -2.1720 H 1 noname 0.0580 41 H5 0.5835 -12.4705 -4.3408 H 1 noname 0.0493 42 H6 0.2660 -9.9140 -4.5932 H 1 noname 0.0459 43 H7 1.9210 -9.0313 -4.3782 H 1 noname 0.0459 44 H8 2.0083 -13.5262 -1.9454 H 1 noname 0.0247 45 H9 1.4890 -14.3568 -3.4317 H 1 noname 0.0247 46 H10 2.9768 -13.3796 -3.4317 H 1 noname 0.0247 47 H11 7.5699 -12.0280 -6.2172 H 1 noname 0.0632 48 H12 6.5856 -14.3724 -6.7136 H 1 noname 0.0492 49 H13 4.0727 -11.8312 -7.9646 H 1 noname 0.0459 50 H14 5.4134 -12.9581 -8.6695 H 1 noname 0.0459 51 H15 9.1692 -10.3350 -5.2679 H 1 noname 0.0645 52 H16 5.4961 -15.9372 -7.8865 H 1 noname 0.0582 53 H17 4.4573 -16.2703 -6.3457 H 1 noname 0.0582 54 H18 5.4760 -15.7389 -4.6575 H 1 noname 0.0247 55 H19 6.3538 -14.2166 -4.3741 H 1 noname 0.0247 56 H20 4.5757 -14.2166 -4.4562 H 1 noname 0.0247 57 H21 2.5115 -13.4635 -8.0664 H 1 noname 0.0580 58 H22 3.5917 -14.0078 -9.5159 H 1 noname 0.0580 59 H23 7.3072 -8.0721 -1.8310 H 1 noname 0.0644 60 H24 9.8100 -8.3861 -5.3079 H 1 noname 0.0630 61 H25 11.3440 -6.6849 -4.3573 H 1 noname 0.0650 62 H26 11.4798 -6.6757 -0.4831 H 1 noname 0.0602 63 H27 12.9262 -5.1375 0.4080 H 1 noname 0.0257 64 H28 13.9828 -5.2946 -1.0157 H 1 noname 0.0257 65 H29 12.6609 -4.1027 -1.0157 H 1 noname 0.0257 66 H30 13.3779 -7.7951 -1.5251 H 1 noname 0.0257 67 H31 12.1236 -7.6715 -2.7820 H 1 noname 0.0257 68 H32 13.4981 -6.5405 -2.7820 H 1 noname 0.0257 @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 1 34 28 31 2 35 29 31 1 36 30 32 3 37 31 33 1 38 33 34 1 39 34 35 1 40 34 36 1 41 2 37 1 42 2 38 1 43 3 39 1 44 3 40 1 45 4 41 1 46 5 42 1 47 5 43 1 48 7 44 1 49 7 45 1 50 7 46 1 51 17 47 1 52 18 48 1 53 19 49 1 54 19 50 1 55 21 51 1 56 22 52 1 57 22 53 1 58 23 54 1 59 23 55 1 60 23 56 1 61 24 57 1 62 24 58 1 63 25 59 1 64 26 60 1 65 29 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1