@MOLECULE 50314369 70 75 1 SMALL USER_CHARGES @ATOM 1 O1 2.1255 -1.1610 0.1181 O.2 1 noname -0.2789 2 C1 1.4622 -0.1163 -0.0583 C.2 1 noname 0.1111 3 C2 0.2745 0.3720 0.6049 C.2 1 noname 0.0421 4 C3 1.6468 0.9713 -0.9855 C.2 1 noname 0.0603 5 C4 -0.3952 -0.1783 1.7340 C.2 1 noname 0.0474 6 C5 -0.1405 1.5655 -0.0242 C.2 1 noname 0.0508 7 O2 0.6479 1.8757 -1.0874 O.3 1 noname -0.1827 8 C6 2.7997 1.0047 -1.6645 C.2 1 noname 0.0300 9 O3 0.0009 -1.3359 2.3045 O.3 1 noname -0.2765 10 C7 -1.5094 0.5642 2.2285 C.2 1 noname -0.0267 11 C8 -1.2507 2.3142 0.4699 C.2 1 noname -0.0239 12 C9 3.3443 1.9017 -2.5618 C.2 1 noname -0.0125 13 C10 -1.9253 1.7899 1.6154 C.2 1 noname -0.0231 14 C11 4.4235 1.7260 -3.4498 C.2 1 noname 0.0019 15 C12 2.9385 3.2426 -2.6299 C.2 1 noname -0.0957 16 C13 5.2604 0.6287 -3.9591 C.2 1 noname -0.0118 17 C14 4.6584 3.0369 -3.9042 C.2 1 noname 0.0711 18 N1 3.7557 3.9160 -3.4460 N.3 1 noname -0.0281 19 C15 5.0391 -0.8120 -3.7537 C.2 1 noname -0.0232 20 C16 6.3561 1.0285 -4.7950 C.2 1 noname -0.0431 21 N2 5.7044 3.3300 -4.7176 N.2 1 noname -0.2536 22 C17 3.6824 5.2878 -3.7638 C.3 1 noname -0.0546 23 C18 6.0410 -1.8577 -3.9345 C.2 1 noname -0.0303 24 C19 3.7197 -1.2161 -3.3707 C.2 1 noname -0.0303 25 C20 6.5760 2.3750 -5.1633 C.2 1 noname -0.0032 26 C21 2.7931 5.4794 -4.9940 C.3 1 noname -0.0490 27 C22 5.7608 -3.2135 -3.5849 C.2 1 noname -0.0128 28 C23 3.4058 -2.5471 -3.0125 C.2 1 noname -0.0128 29 C24 4.4671 -3.4978 -3.0577 C.2 1 noname -0.0083 30 C25 4.2921 -4.8401 -2.5163 C.2 1 noname 0.0154 31 O4 4.7654 -5.8290 -3.1168 O.2 1 noname -0.2949 32 N3 3.5425 -5.0226 -1.2382 N.3 1 noname -0.0662 33 C26 3.1135 -6.3849 -0.9532 C.3 1 noname 0.0189 34 C27 3.3480 -4.0558 -0.1504 C.3 1 noname 0.0189 35 C28 1.5668 -6.3012 -1.0640 C.3 1 noname 0.0117 36 C29 1.7938 -3.9118 -0.0743 C.3 1 noname 0.0117 37 N4 0.9283 -5.0876 -0.4503 N.3 1 noname -0.2984 38 C30 -0.1700 -4.6320 -1.3010 C.3 1 noname 0.0216 39 C31 -1.2110 -5.7458 -1.4300 C.3 1 noname 0.0559 40 O5 -2.2778 -5.3033 -2.2562 O.3 1 noname -0.3949 41 H1 3.4144 0.1320 -1.4440 H 1 noname 0.0658 42 H2 -0.0290 -1.2485 3.2600 H 1 noname 0.2182 43 H3 -2.0548 0.1868 3.0935 H 1 noname 0.0650 44 H4 -1.5684 3.2425 -0.0049 H 1 noname 0.0650 45 H5 -2.7733 2.3353 2.0293 H 1 noname 0.0624 46 H6 2.0955 3.7026 -2.1143 H 1 noname 0.0798 47 H7 7.0519 0.2762 -5.1665 H 1 noname 0.0645 48 H8 3.1890 5.7554 -2.9118 H 1 noname 0.0470 49 H9 4.6988 5.5768 -4.0310 H 1 noname 0.0470 50 H10 7.0239 -1.6199 -4.3412 H 1 noname 0.0629 51 H11 2.9185 -0.4774 -3.3509 H 1 noname 0.0629 52 H12 7.4157 2.6763 -5.7896 H 1 noname 0.0840 53 H13 2.5066 4.5053 -5.3905 H 1 noname 0.0246 54 H14 1.8984 6.0347 -4.7127 H 1 noname 0.0246 55 H15 3.3409 6.0347 -5.7554 H 1 noname 0.0246 56 H16 6.5043 -3.9998 -3.7152 H 1 noname 0.0630 57 H17 2.3949 -2.8268 -2.7159 H 1 noname 0.0630 58 H18 3.4937 -7.0157 -1.7567 H 1 noname 0.0449 59 H19 3.3847 -6.5969 0.0810 H 1 noname 0.0449 60 H20 3.7062 -4.5259 0.7654 H 1 noname 0.0449 61 H21 3.7764 -3.1096 -0.4809 H 1 noname 0.0449 62 H22 1.3450 -6.2223 -2.1282 H 1 noname 0.0444 63 H23 1.1778 -7.1402 -0.4869 H 1 noname 0.0444 64 H24 1.5688 -3.7477 0.9795 H 1 noname 0.0444 65 H25 1.5364 -3.1512 -0.8114 H 1 noname 0.0444 66 H26 -0.6385 -3.8041 -0.7687 H 1 noname 0.0454 67 H27 0.2623 -4.4701 -2.2884 H 1 noname 0.0454 68 H28 -0.7524 -6.5761 -1.9670 H 1 noname 0.0576 69 H29 -1.6532 -5.9101 -0.4474 H 1 noname 0.0576 70 H30 -3.0046 -5.0017 -1.7063 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 18 1 24 18 22 1 25 19 23 2 26 19 24 1 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 1 31 24 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 30 31 2 36 30 32 1 37 32 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 37 1 43 37 38 1 44 38 39 1 45 39 40 1 46 8 41 1 47 9 42 1 48 10 43 1 49 11 44 1 50 13 45 1 51 15 46 1 52 20 47 1 53 22 48 1 54 22 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 26 53 1 59 26 54 1 60 26 55 1 61 27 56 1 62 28 57 1 63 33 58 1 64 33 59 1 65 34 60 1 66 34 61 1 67 35 62 1 68 35 63 1 69 36 64 1 70 36 65 1 71 38 66 1 72 38 67 1 73 39 68 1 74 39 69 1 75 40 70 1 @SUBSTRUCTURE 1 noname 1