@MOLECULE 174321 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 6.9353 3.6532 3.9976 O.2 1 noname -0.2965 2 C1 6.1498 3.2311 3.1217 C.2 1 noname 0.0116 3 N1 6.4733 3.3348 1.8255 N.3 1 noname -0.0801 4 C2 4.9407 2.6541 3.4922 C.2 1 noname -0.0028 5 C3 7.2898 4.3968 1.3854 C.3 1 noname -0.0085 6 C4 4.0690 2.1831 2.4604 C.2 1 noname -0.0100 7 C5 4.6318 2.5617 4.8854 C.2 1 noname -0.0100 8 C6 2.8269 1.5999 2.8466 C.2 1 noname -0.0195 9 C7 3.3892 1.9704 5.2524 C.2 1 noname -0.0195 10 C8 2.4677 1.4915 4.2419 C.2 1 noname -0.0142 11 C9 1.1908 0.9402 4.5670 C.2 1 noname 0.0305 12 N2 0.5932 0.0249 3.7211 N.2 1 noname -0.2019 13 C10 0.4726 1.3627 5.7348 C.2 1 noname -0.0080 14 C11 -0.6451 -0.5016 3.9144 C.2 1 noname 0.0517 15 C12 -0.7895 0.8331 5.9924 C.2 1 noname -0.0131 16 N3 -1.2287 -1.3484 3.0102 N.2 1 noname -0.2299 17 C13 -1.3461 -0.1054 5.0846 C.2 1 noname -0.0096 18 C14 -2.4839 -1.8658 3.2029 C.2 1 noname 0.0954 19 C15 -2.6210 -0.6692 5.2495 C.2 1 noname 0.0568 20 N4 -3.1208 -1.5078 4.3312 N.2 1 noname -0.2365 21 N5 -3.2047 -2.6836 2.3720 N.3 1 noname -0.0528 22 N6 -3.4688 -0.3503 6.2029 N.3 1 noname -0.0852 23 C16 -3.2609 -2.3877 0.9513 C.3 1 noname 0.0380 24 C17 -4.0511 -3.7264 2.9534 C.3 1 noname 0.0299 25 C18 -3.4683 -1.0656 7.4426 C.3 1 noname 0.0365 26 C19 -4.4734 0.5792 5.8067 C.3 1 noname 0.0284 27 C20 -4.7187 -2.4595 0.3889 C.3 1 noname 0.0625 28 C21 -2.3981 -3.3513 0.1202 C.3 1 noname -0.0468 29 C22 -5.5371 -3.5160 2.5349 C.3 1 noname 0.0600 30 C23 -4.9176 -1.2048 8.0344 C.3 1 noname 0.0625 31 C24 -2.5737 -0.3401 8.4497 C.3 1 noname -0.0469 32 C25 -5.8465 -0.1675 5.9069 C.3 1 noname 0.0599 33 O2 -5.7582 -2.6165 1.4033 O.3 1 noname -0.3783 34 O3 -6.0192 -1.0526 7.0722 O.3 1 noname -0.3783 35 H1 6.1116 2.6315 1.1972 H 1 noname 0.1309 36 H2 7.6957 4.9247 2.2483 H 1 noname 0.0396 37 H3 8.1080 4.0008 0.7838 H 1 noname 0.0396 38 H4 6.6968 5.0857 0.7838 H 1 noname 0.0396 39 H5 4.3436 2.2663 1.4089 H 1 noname 0.0630 40 H6 5.3222 2.9306 5.6439 H 1 noname 0.0630 41 H7 2.1504 1.2360 2.0733 H 1 noname 0.0629 42 H8 3.1424 1.8841 6.3106 H 1 noname 0.0629 43 H9 0.8887 2.0908 6.4310 H 1 noname 0.0645 44 H10 -1.3302 1.1465 6.8854 H 1 noname 0.0632 45 H11 -2.8521 -1.3775 0.9305 H 1 noname 0.0493 46 H12 -3.7105 -4.6601 2.5060 H 1 noname 0.0459 47 H13 -3.9879 -3.5841 4.0322 H 1 noname 0.0459 48 H14 -3.0539 -2.0374 7.1745 H 1 noname 0.0492 49 H15 -4.4506 1.3754 6.5508 H 1 noname 0.0459 50 H16 -4.2714 0.8056 4.7598 H 1 noname 0.0459 51 H17 -4.9315 -1.4926 -0.0671 H 1 noname 0.0582 52 H18 -4.7849 -3.3697 -0.2073 H 1 noname 0.0582 53 H19 -1.8237 -3.9930 0.7884 H 1 noname 0.0247 54 H20 -3.0425 -3.9658 -0.5085 H 1 noname 0.0247 55 H21 -1.7164 -2.7785 -0.5085 H 1 noname 0.0247 56 H22 -5.9023 -4.4809 2.1831 H 1 noname 0.0580 57 H23 -6.0296 -3.0186 3.3704 H 1 noname 0.0580 58 H24 -5.0147 -2.2312 8.3880 H 1 noname 0.0582 59 H25 -5.0545 -0.3744 8.7272 H 1 noname 0.0582 60 H26 -2.8866 -0.5939 9.4625 H 1 noname 0.0247 61 H27 -1.5380 -0.6461 8.3020 H 1 noname 0.0247 62 H28 -2.6591 0.7365 8.3020 H 1 noname 0.0247 63 H29 -6.6085 0.6001 6.0413 H 1 noname 0.0580 64 H30 -5.8967 -0.8416 5.0518 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 23 21 1 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 1 34 26 32 1 35 27 33 1 36 29 33 1 37 30 34 1 38 32 34 1 39 3 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 13 43 1 48 15 44 1 49 23 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 @SUBSTRUCTURE 1 noname 1