@MOLECULE 50108117 68 71 1 SMALL USER_CHARGES @ATOM 1 S1 -6.1069 -1.0906 -0.1685 S 1 noname -0.0966 2 O1 -7.1996 0.0557 -0.3107 O.2 1 noname -0.1952 3 O2 -4.9575 -0.6077 0.8184 O.2 1 noname -0.1952 4 N1 -6.8273 -2.4778 0.4472 N.3 1 noname 0.0956 5 C1 -5.4266 -1.4347 -1.7215 C.2 1 noname 0.0164 6 C2 -7.2201 -2.2548 1.7088 C.2 1 noname 0.0410 7 C3 -4.2361 -2.1459 -1.8166 C.2 1 noname 0.0312 8 C4 -6.0706 -1.0001 -2.8741 C.2 1 noname 0.0312 9 C5 -8.5034 -1.7531 2.0358 C.2 1 noname 0.0677 10 C6 -6.3811 -2.5029 2.8347 C.2 1 noname -0.0038 11 C7 -3.6896 -2.4224 -3.0644 C.2 1 noname 0.0165 12 C8 -5.5240 -1.2766 -4.1218 C.2 1 noname 0.0165 13 O3 -9.3729 -1.4859 1.0383 O.3 1 noname -0.2399 14 N2 -8.8929 -1.5293 3.3324 N.2 1 noname -0.2227 15 C9 -6.7444 -2.2844 4.2065 C.2 1 noname -0.0183 16 C10 -4.3335 -1.9878 -4.2170 C.2 1 noname 0.0511 17 C11 -10.1480 -2.6435 0.7632 C.3 1 noname 0.0441 18 C12 -8.0742 -1.7728 4.4054 C.2 1 noname 0.0029 19 C13 -5.8327 -2.5609 5.3136 C.2 1 noname -0.0094 20 F1 -3.8219 -2.2466 -5.3848 F 1 noname -0.1621 21 C14 -6.2474 -2.3236 6.6774 C.2 1 noname -0.0379 22 C15 -4.4995 -3.0736 5.1169 C.2 1 noname 0.0146 23 N3 -5.3634 -2.5969 7.6634 N.3 1 noname -0.0583 24 C16 -3.5719 -3.3614 6.1352 C.2 1 noname 0.0231 25 N4 -5.5603 -2.4474 8.9272 N.2 1 noname -0.2711 26 C17 -4.1138 -3.0812 7.4154 C.2 1 noname 0.0371 27 C18 -4.4224 -2.8393 9.5248 C.2 1 noname 0.1153 28 N5 -3.5164 -3.2350 8.5999 N.2 1 noname -0.1587 29 N6 -4.2139 -2.8386 10.8485 N.3 1 noname -0.0781 30 C19 -3.0382 -3.2509 11.3418 C.2 1 noname 0.0522 31 O4 -2.8438 -3.2502 12.5766 O.2 1 noname -0.2720 32 N7 -2.0710 -3.6640 10.5115 N.3 1 noname -0.0555 33 C20 -0.8339 -4.0978 11.0306 C.3 1 noname 0.0168 34 C21 0.0851 -4.5119 9.8796 C.3 1 noname 0.0113 35 N8 1.3678 -4.9618 10.4178 N.3 1 noname -0.3025 36 C22 2.2460 -5.3575 9.3180 C.3 1 noname -0.0046 37 C23 1.1508 -6.1046 11.3035 C.3 1 noname -0.0046 38 C24 2.4731 -4.1616 8.3911 C.3 1 noname -0.0524 39 C25 2.4932 -6.5754 11.8668 C.3 1 noname -0.0524 40 H1 -7.0148 -3.3989 0.0777 H 1 noname 0.1507 41 H2 -3.7312 -2.4867 -0.9127 H 1 noname 0.0640 42 H3 -7.0041 -0.4424 -2.7995 H 1 noname 0.0640 43 H4 -5.3829 -2.8902 2.6305 H 1 noname 0.0648 44 H5 -2.7560 -2.9801 -3.1390 H 1 noname 0.0653 45 H6 -6.0290 -0.9358 -5.0257 H 1 noname 0.0653 46 H7 -10.4570 -3.1051 1.7011 H 1 noname 0.0535 47 H8 -11.0305 -2.3618 0.1888 H 1 noname 0.0535 48 H9 -9.5514 -3.3521 0.1888 H 1 noname 0.0535 49 H10 -8.4730 -1.5636 5.3980 H 1 noname 0.0846 50 H11 -7.2266 -1.9386 6.9621 H 1 noname 0.0820 51 H12 -4.1597 -3.2622 4.0985 H 1 noname 0.0630 52 H13 -2.5689 -3.7490 5.9565 H 1 noname 0.0660 53 H14 -4.9429 -2.5272 11.4744 H 1 noname 0.1417 54 H15 -2.2691 -3.6487 9.5212 H 1 noname 0.1324 55 H16 -0.4005 -3.2219 11.5132 H 1 noname 0.0446 56 H17 -1.0635 -4.9864 11.6186 H 1 noname 0.0446 57 H18 -0.3611 -5.3829 9.3996 H 1 noname 0.0443 58 H19 0.3019 -3.6184 9.2942 H 1 noname 0.0443 59 H20 3.2042 -5.6069 9.7738 H 1 noname 0.0427 60 H21 1.6984 -6.1120 8.7532 H 1 noname 0.0427 61 H22 0.5576 -5.7296 12.1376 H 1 noname 0.0427 62 H23 0.7606 -6.9033 10.6728 H 1 noname 0.0427 63 H24 2.6431 -3.2660 8.9886 H 1 noname 0.0243 64 H25 3.3433 -4.3494 7.7622 H 1 noname 0.0243 65 H26 1.5946 -4.0174 7.7622 H 1 noname 0.0243 66 H27 2.4549 -6.5620 12.9561 H 1 noname 0.0243 67 H28 2.6959 -7.5896 11.5228 H 1 noname 0.0243 68 H29 3.2850 -5.9099 11.5228 H 1 noname 0.0243 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 14 1 14 10 15 2 15 11 16 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 19 1 20 15 18 1 21 16 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 1 27 23 26 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 29 1 32 27 28 1 33 29 30 1 34 30 31 2 35 30 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 35 37 1 41 36 38 1 42 37 39 1 43 4 40 1 44 7 41 1 45 8 42 1 46 10 43 1 47 11 44 1 48 12 45 1 49 17 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 21 50 1 54 22 51 1 55 24 52 1 56 29 53 1 57 32 54 1 58 33 55 1 59 33 56 1 60 34 57 1 61 34 58 1 62 36 59 1 63 36 60 1 64 37 61 1 65 37 62 1 66 38 63 1 67 38 64 1 68 38 65 1 69 39 66 1 70 39 67 1 71 39 68 1 @SUBSTRUCTURE 1 noname 1