REMARK Name = LIG000721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.837 -0.255 -1.665 0.00 0.00 -0.285 N ATOM 2 H LIG 1 -0.114 -0.341 -2.370 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.423 0.147 -0.404 0.00 0.00 +0.218 C ATOM 4 O LIG 1 -1.130 0.289 0.586 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -6.052 -1.743 -3.577 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -4.707 -1.310 -3.049 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -4.562 -0.860 -1.714 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -3.271 -0.520 -1.255 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.146 -0.586 -2.079 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -2.311 -0.988 -3.403 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.574 -1.339 -3.884 0.00 0.00 +0.047 A ATOM 12 CL LIG 1 -3.675 -1.799 -5.551 0.00 0.00 -0.083 Cl BRANCH 7 13 ATOM 13 N LIG 1 -5.683 -0.737 -0.880 0.00 0.00 -0.327 N ATOM 14 C LIG 1 -6.582 0.391 -1.218 0.00 0.00 +0.120 C ATOM 15 C LIG 1 -7.033 1.176 0.038 0.00 0.00 +0.104 C ATOM 16 N LIG 1 -7.599 0.367 1.145 0.00 0.00 -0.292 NA ATOM 17 C LIG 1 -6.925 -0.956 1.230 0.00 0.00 +0.104 C ATOM 18 C LIG 1 -5.532 -1.002 0.563 0.00 0.00 +0.120 C BRANCH 16 19 ATOM 19 C LIG 1 -9.049 0.166 0.937 0.00 0.00 +0.108 C ATOM 20 C LIG 1 -9.839 1.436 1.308 0.00 0.00 +0.181 C ATOM 21 O LIG 1 -10.704 0.669 2.191 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -9.720 -0.402 2.203 0.00 0.00 +0.181 C ENDBRANCH 16 19 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 3 23 ATOM 23 C LIG 1 1.072 0.413 -0.372 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 1.552 0.804 1.023 0.00 0.00 +0.044 C BRANCH 24 25 ATOM 25 C LIG 1 3.034 1.097 1.033 0.00 0.00 -0.046 A ATOM 26 C LIG 1 3.958 0.046 1.124 0.00 0.00 +0.017 A ATOM 27 C LIG 1 5.302 0.370 1.103 0.00 0.00 +0.042 A ATOM 28 C LIG 1 6.465 -0.520 1.172 0.00 0.00 +0.248 C ATOM 29 N LIG 1 7.591 0.291 1.178 0.00 0.00 -0.282 N ATOM 30 C LIG 1 7.255 1.696 0.978 0.00 0.00 +0.144 C ATOM 31 O LIG 1 6.417 -1.734 1.210 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 5.763 1.680 0.993 0.00 0.00 -0.018 A ATOM 33 C LIG 1 4.865 2.727 0.897 0.00 0.00 +0.006 A ATOM 34 C LIG 1 3.497 2.428 0.917 0.00 0.00 +0.004 A BRANCH 29 35 ATOM 35 C LIG 1 8.931 -0.250 0.986 0.00 0.00 +0.163 C ATOM 36 C LIG 1 9.371 -0.207 -0.487 0.00 0.00 +0.240 C ATOM 37 O LIG 1 8.624 0.043 -1.431 0.00 0.00 -0.273 OA ATOM 38 N LIG 1 10.706 -0.462 -0.708 0.00 0.00 -0.255 N ATOM 39 H LIG 1 10.990 -0.414 -1.677 0.00 0.00 +0.158 HD ATOM 40 C LIG 1 11.718 -0.255 0.194 0.00 0.00 +0.219 C ATOM 41 O LIG 1 12.881 -0.129 -0.178 0.00 0.00 -0.275 OA ATOM 42 C LIG 1 11.326 -0.211 1.652 0.00 0.00 +0.098 C ATOM 43 C LIG 1 9.976 0.465 1.837 0.00 0.00 +0.041 C ENDBRANCH 29 35 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7