REMARK Name = BDB038236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.314 -2.885 -0.735 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -1.815 -2.994 -0.573 0.00 0.00 +0.294 A ATOM 3 O LIG 1 -1.282 -4.105 -0.576 0.00 0.00 -0.264 OA ATOM 4 N LIG 1 -1.081 -1.814 -0.428 0.00 0.00 -0.305 N ATOM 5 C LIG 1 -1.714 -0.541 -0.315 0.00 0.00 +0.052 A ATOM 6 C LIG 1 -3.107 -0.465 -0.424 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.764 0.774 -0.318 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -3.059 1.957 -0.081 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -1.665 1.874 0.003 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -1.001 0.645 -0.099 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -3.891 -1.675 -0.660 0.00 0.00 +0.061 A ENDROOT BRANCH 8 12 ATOM 12 N LIG 1 -3.678 3.219 -0.011 0.00 0.00 -0.298 N ATOM 13 H LIG 1 -3.034 3.966 0.233 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -4.992 3.558 0.409 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -5.440 4.859 0.229 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 -4.467 6.112 -0.436 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 -6.727 5.114 0.628 0.00 0.00 +0.137 A ATOM 18 N LIG 1 -7.536 4.185 1.173 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 -7.043 2.945 1.329 0.00 0.00 +0.219 A ATOM 20 N LIG 1 -5.797 2.616 0.946 0.00 0.00 -0.198 NA BRANCH 19 21 ATOM 21 N LIG 1 -7.841 1.978 1.935 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -9.270 2.237 1.874 0.00 0.00 +0.132 C ATOM 23 C LIG 1 -7.405 0.607 1.740 0.00 0.00 +0.132 C ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 1 24 ATOM 24 O LIG 1 -3.976 -4.081 -0.950 0.00 0.00 -0.477 OA BRANCH 24 25 ATOM 25 C LIG 1 -5.380 -4.056 -1.138 0.00 0.00 +0.324 C BRANCH 25 29 ATOM 26 C LIG 1 -8.054 -6.697 -1.683 0.00 0.00 +0.128 C ATOM 27 N LIG 1 -7.339 -5.456 -1.517 0.00 0.00 -0.316 N ATOM 28 H LIG 1 -7.862 -4.640 -1.228 0.00 0.00 +0.148 HD ATOM 29 C LIG 1 -5.958 -5.452 -1.397 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -5.284 -6.471 -1.500 0.00 0.00 -0.272 OA ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 4 31 ATOM 31 C LIG 1 0.371 -1.948 -0.311 0.00 0.00 +0.129 C BRANCH 31 32 ATOM 32 C LIG 1 0.812 -2.130 1.143 0.00 0.00 +0.063 C BRANCH 32 33 ATOM 33 C LIG 1 2.324 -2.296 1.253 0.00 0.00 +0.231 C BRANCH 33 34 ATOM 34 O LIG 1 2.943 -1.081 0.829 0.00 0.00 -0.492 OA BRANCH 34 35 ATOM 35 C LIG 1 4.310 -1.026 0.867 0.00 0.00 +0.121 A ATOM 36 C LIG 1 4.845 0.205 0.467 0.00 0.00 +0.059 A ATOM 37 C LIG 1 6.219 0.342 0.481 0.00 0.00 +0.053 A ATOM 38 C LIG 1 7.061 1.480 0.120 0.00 0.00 +0.255 C ATOM 39 N LIG 1 8.356 1.097 0.346 0.00 0.00 -0.222 N ATOM 40 C LIG 1 8.427 -0.208 0.754 0.00 0.00 +0.255 C ATOM 41 O LIG 1 9.411 -0.880 0.998 0.00 0.00 -0.270 OA ATOM 42 O LIG 1 6.637 2.534 -0.310 0.00 0.00 -0.270 OA ATOM 43 C LIG 1 7.052 -0.689 0.866 0.00 0.00 +0.050 A ATOM 44 C LIG 1 6.557 -1.915 1.261 0.00 0.00 +0.017 A ATOM 45 C LIG 1 5.165 -2.078 1.261 0.00 0.00 +0.046 A BRANCH 39 46 ATOM 46 C LIG 1 9.532 1.873 -0.014 0.00 0.00 +0.171 C ATOM 47 C LIG 1 9.711 1.845 -1.535 0.00 0.00 +0.240 C ATOM 48 O LIG 1 9.243 0.973 -2.264 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 10.505 2.841 -2.060 0.00 0.00 -0.255 N ATOM 50 H LIG 1 10.635 2.818 -3.063 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 11.015 3.939 -1.414 0.00 0.00 +0.219 C ATOM 52 O LIG 1 11.655 4.792 -2.023 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 10.804 4.005 0.081 0.00 0.00 +0.098 C ATOM 54 C LIG 1 9.510 3.315 0.487 0.00 0.00 +0.041 C ENDBRANCH 39 46 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 12