@MOLECULE golotimod 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7012 2.1996 1.7342 O.3 1 UNL1111111111 -0.5448 2 O 0.8797 2.2895 -1.0501 O.2 1 UNL1111111111 -0.5430 3 OXT -3.9677 2.9181 0.0508 O.2 1 UNL1111111111 -0.5107 4 O 5.8302 1.2031 0.6097 O.3 1 UNL1111111111 -0.5548 5 OXT 6.0345 -0.6002 -0.6895 O.2 1 UNL1111111111 -0.5129 6 N -0.6926 1.4227 0.3205 N.am 1 UNL1111111111 -0.5976 7 NE1 -3.9732 -1.8515 0.2588 N.ar 1 UNL1111111111 -0.3746 8 N 3.4923 -1.5479 0.0494 N.3 1 UNL1111111111 -0.6242 9 CB -2.3429 0.9743 -1.5005 C.3 1 UNL1111111111 -0.2800 10 CA -1.7784 1.9912 -0.4682 C.3 1 UNL1111111111 0.0355 11 CG -2.7504 -0.2824 -0.8445 C.ar 1 UNL1111111111 -0.1282 12 CD2 -1.8775 -1.3779 -0.5169 C.ar 1 UNL1111111111 -0.0816 13 CE2 -2.6689 -2.3404 0.1862 C.ar 1 UNL1111111111 0.0961 14 C 1.6358 0.7747 0.6721 C.3 1 UNL1111111111 -0.3560 15 CD1 -4.0133 -0.6066 -0.3737 C.ar 1 UNL1111111111 -0.0326 16 C 3.0061 0.8771 0.0001 C.3 1 UNL1111111111 -0.2539 17 C 0.6161 1.5633 -0.1135 C.2 1 UNL1111111111 0.5980 18 CA 3.9394 -0.2309 0.5225 C.3 1 UNL1111111111 -0.0042 19 CE3 -0.5194 -1.6369 -0.7311 C.ar 1 UNL1111111111 -0.1241 20 C -2.9325 2.4285 0.4198 C.2 1 UNL1111111111 0.6126 21 CZ2 -2.1179 -3.5266 0.6909 C.ar 1 UNL1111111111 -0.2151 22 CZ3 0.0247 -2.7991 -0.2198 C.ar 1 UNL1111111111 -0.1840 23 CH2 -0.7673 -3.7330 0.4841 C.ar 1 UNL1111111111 -0.1136 24 C 5.3614 0.0630 0.0535 C.2 1 UNL1111111111 0.5729 25 HB1 -1.5622 0.7804 -2.2701 H 1 UNL1111111111 0.1753 26 HB2 -3.1902 1.4408 -2.0499 H 1 UNL1111111111 0.1738 27 HA -1.3962 2.9038 -1.0215 H 1 UNL1111111111 0.2025 28 H -0.9603 0.7244 1.0023 H 1 UNL1111111111 0.3278 29 H 1.6805 1.1413 1.7175 H 1 UNL1111111111 0.1705 30 H 1.3293 -0.2971 0.7405 H 1 UNL1111111111 0.1948 31 H 3.4496 1.8776 0.1884 H 1 UNL1111111111 0.1696 32 H 2.8983 0.8144 -1.1033 H 1 UNL1111111111 0.1692 33 HD1 -4.9281 -0.0432 -0.4370 H 1 UNL1111111111 0.1758 34 HE1 -4.7443 -2.3190 0.6738 H 1 UNL1111111111 0.3153 35 HA 3.9288 -0.2387 1.6483 H 1 UNL1111111111 0.1768 36 HE3 0.0857 -0.9298 -1.2956 H 1 UNL1111111111 0.1598 37 HZ2 -2.7307 -4.2466 1.2208 H 1 UNL1111111111 0.1566 38 HZ3 1.0871 -3.0061 -0.3523 H 1 UNL1111111111 0.1651 39 HH2 -0.2922 -4.6362 0.8652 H 1 UNL1111111111 0.1505 40 H1 3.4417 -1.5925 -0.9593 H 1 UNL1111111111 0.2635 41 H2 4.0918 -2.2927 0.3731 H 1 UNL1111111111 0.2602 42 H -3.4494 2.4824 2.3183 H 1 UNL1111111111 0.3541 43 H 6.7501 1.4404 0.3276 H 1 UNL1111111111 0.3592 @BOND 1 1 20 1 2 1 42 1 3 2 17 2 4 3 20 2 5 4 24 1 6 4 43 1 7 5 24 2 8 6 10 1 9 6 17 am 10 6 28 1 11 7 13 ar 12 7 15 ar 13 7 34 1 14 8 18 1 15 8 40 1 16 8 41 1 17 9 10 1 18 9 11 1 19 9 25 1 20 9 26 1 21 10 20 1 22 10 27 1 23 11 12 ar 24 11 15 ar 25 12 13 ar 26 12 19 ar 27 13 21 ar 28 14 16 1 29 14 17 1 30 14 29 1 31 14 30 1 32 15 33 1 33 16 18 1 34 16 31 1 35 16 32 1 36 18 24 1 37 18 35 1 38 19 22 ar 39 19 36 1 40 21 23 ar 41 21 37 1 42 22 23 ar 43 22 38 1 44 23 39 1