@MOLECULE 174462 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 6.9353 3.6532 3.9976 O.2 1 noname -0.2953 2 C1 6.1498 3.2311 3.1217 C.2 1 noname 0.0144 3 N1 6.4733 3.3348 1.8255 N.3 1 noname -0.0722 4 C2 4.9407 2.6541 3.4922 C.2 1 noname -0.0026 5 C3 7.2898 4.3968 1.3854 C.3 1 noname -0.0057 6 C4 5.9973 2.3819 0.9016 C.3 1 noname -0.0057 7 C5 4.0690 2.1831 2.4604 C.2 1 noname -0.0096 8 C6 4.6318 2.5617 4.8854 C.2 1 noname -0.0096 9 C7 2.8269 1.5999 2.8466 C.2 1 noname -0.0194 10 C8 3.3892 1.9704 5.2524 C.2 1 noname -0.0194 11 C9 2.4677 1.4915 4.2419 C.2 1 noname -0.0139 12 C10 1.1908 0.9402 4.5670 C.2 1 noname 0.0305 13 N2 0.5932 0.0249 3.7211 N.2 1 noname -0.2019 14 C11 0.4726 1.3627 5.7348 C.2 1 noname -0.0080 15 C12 -0.6451 -0.5016 3.9144 C.2 1 noname 0.0517 16 C13 -0.7895 0.8331 5.9924 C.2 1 noname -0.0131 17 N3 -1.2287 -1.3484 3.0102 N.2 1 noname -0.2299 18 C14 -1.3461 -0.1054 5.0846 C.2 1 noname -0.0096 19 C15 -2.4839 -1.8658 3.2029 C.2 1 noname 0.0954 20 C16 -2.6210 -0.6692 5.2495 C.2 1 noname 0.0568 21 N4 -3.1208 -1.5078 4.3312 N.2 1 noname -0.2365 22 N5 -3.2047 -2.6836 2.3720 N.3 1 noname -0.0528 23 N6 -3.4688 -0.3503 6.2029 N.3 1 noname -0.0852 24 C17 -3.2609 -2.3877 0.9513 C.3 1 noname 0.0380 25 C18 -4.0511 -3.7264 2.9534 C.3 1 noname 0.0299 26 C19 -3.4683 -1.0656 7.4426 C.3 1 noname 0.0365 27 C20 -4.4734 0.5792 5.8067 C.3 1 noname 0.0284 28 C21 -4.7187 -2.4595 0.3889 C.3 1 noname 0.0625 29 C22 -2.3981 -3.3513 0.1202 C.3 1 noname -0.0468 30 C23 -5.5371 -3.5160 2.5349 C.3 1 noname 0.0600 31 C24 -4.9176 -1.2048 8.0344 C.3 1 noname 0.0625 32 C25 -2.5737 -0.3401 8.4497 C.3 1 noname -0.0469 33 C26 -5.8465 -0.1675 5.9069 C.3 1 noname 0.0599 34 O2 -5.7582 -2.6165 1.4033 O.3 1 noname -0.3783 35 O3 -6.0192 -1.0526 7.0722 O.3 1 noname -0.3783 36 H1 7.6957 4.9247 2.2483 H 1 noname 0.0399 37 H2 8.1080 4.0008 0.7838 H 1 noname 0.0399 38 H3 6.6968 5.0857 0.7838 H 1 noname 0.0399 39 H4 5.5737 1.5340 1.4399 H 1 noname 0.0399 40 H5 5.2289 2.8352 0.2754 H 1 noname 0.0399 41 H6 6.8213 2.0398 0.2754 H 1 noname 0.0399 42 H7 4.3436 2.2663 1.4089 H 1 noname 0.0630 43 H8 5.3222 2.9306 5.6439 H 1 noname 0.0630 44 H9 2.1504 1.2360 2.0733 H 1 noname 0.0629 45 H10 3.1424 1.8841 6.3106 H 1 noname 0.0629 46 H11 0.8887 2.0908 6.4310 H 1 noname 0.0645 47 H12 -1.3302 1.1465 6.8854 H 1 noname 0.0632 48 H13 -2.8521 -1.3775 0.9305 H 1 noname 0.0493 49 H14 -3.7105 -4.6601 2.5060 H 1 noname 0.0459 50 H15 -3.9879 -3.5841 4.0322 H 1 noname 0.0459 51 H16 -3.0539 -2.0374 7.1745 H 1 noname 0.0492 52 H17 -4.4506 1.3754 6.5508 H 1 noname 0.0459 53 H18 -4.2714 0.8056 4.7598 H 1 noname 0.0459 54 H19 -4.9315 -1.4926 -0.0671 H 1 noname 0.0582 55 H20 -4.7849 -3.3697 -0.2073 H 1 noname 0.0582 56 H21 -1.8237 -3.9930 0.7884 H 1 noname 0.0247 57 H22 -3.0425 -3.9658 -0.5085 H 1 noname 0.0247 58 H23 -1.7164 -2.7785 -0.5085 H 1 noname 0.0247 59 H24 -5.9023 -4.4809 2.1831 H 1 noname 0.0580 60 H25 -6.0296 -3.0186 3.3704 H 1 noname 0.0580 61 H26 -5.0147 -2.2312 8.3880 H 1 noname 0.0582 62 H27 -5.0545 -0.3744 8.7272 H 1 noname 0.0582 63 H28 -2.8866 -0.5939 9.4625 H 1 noname 0.0247 64 H29 -1.5380 -0.6461 8.3020 H 1 noname 0.0247 65 H30 -2.6591 0.7365 8.3020 H 1 noname 0.0247 66 H31 -6.6085 0.6001 6.0413 H 1 noname 0.0580 67 H32 -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 3 6 1 6 4 7 2 7 4 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 24 22 1 27 22 25 1 28 26 23 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 30 34 1 38 31 35 1 39 33 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 10 45 1 50 14 46 1 51 16 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 @SUBSTRUCTURE 1 noname 1