REMARK Name = BDB038037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.936 2.125 1.874 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.428 1.961 2.381 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.460 2.419 1.347 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.248 1.794 -0.043 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.199 2.103 -0.469 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.225 1.594 0.543 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.105 1.189 3.325 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.863 1.349 4.682 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.054 1.079 5.893 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.600 1.759 5.026 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.628 2.002 4.128 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.921 1.838 2.828 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.136 1.430 2.417 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.382 0.722 2.912 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.103 1.137 3.494 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.773 -0.671 -1.118 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.871 -1.077 -2.263 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.373 -1.443 -3.327 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.492 -1.018 -2.061 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.622 -1.422 -3.154 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.925 -0.578 -0.831 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.772 -0.191 0.210 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.237 0.249 1.433 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.852 0.331 1.644 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.019 -0.091 0.608 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.543 -0.526 -0.618 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.221 -0.254 0.034 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.132 -0.771 -1.368 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.038 -0.406 -0.342 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 15.818 -0.116 -0.108 0.00 0.00 +0.128 C ATOM 31 N LIG 1 14.402 -0.081 0.160 0.00 0.00 -0.316 N ATOM 32 H LIG 1 14.067 0.571 0.857 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.501 -0.616 -0.750 0.00 0.00 +0.250 C ATOM 34 O LIG 1 13.858 -1.210 -1.762 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.531 0.271 -0.101 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -2.896 -0.097 -0.518 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 -2.981 -1.567 -0.710 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -4.389 -2.068 -1.106 0.00 0.00 +0.120 C ATOM 39 N LIG 1 -5.382 -1.620 -0.101 0.00 0.00 -0.327 N ATOM 40 C LIG 1 -5.368 -0.154 0.031 0.00 0.00 +0.120 C ATOM 41 C LIG 1 -3.949 0.331 0.429 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 -6.568 -2.352 -0.069 0.00 0.00 +0.043 A ATOM 43 C LIG 1 -7.873 -1.920 -0.312 0.00 0.00 +0.070 A ATOM 44 C LIG 1 -8.481 -0.633 -0.726 0.00 0.00 +0.256 C ATOM 45 N LIG 1 -9.839 -0.816 -0.792 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -10.180 -2.110 -0.555 0.00 0.00 +0.255 C ATOM 47 O LIG 1 -11.279 -2.628 -0.594 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -7.902 0.403 -0.991 0.00 0.00 -0.269 OA ATOM 49 C LIG 1 -8.947 -2.812 -0.224 0.00 0.00 +0.051 A ATOM 50 C LIG 1 -8.823 -4.146 0.116 0.00 0.00 +0.014 A ATOM 51 C LIG 1 -7.545 -4.603 0.388 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -6.452 -3.721 0.299 0.00 0.00 +0.024 A BRANCH 45 53 ATOM 53 C LIG 1 -10.788 0.168 -1.292 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -10.606 0.330 -2.804 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -10.127 -0.537 -3.534 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -11.092 1.502 -3.342 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -10.991 1.604 -4.342 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -11.629 2.576 -2.678 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -12.023 3.566 -3.288 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -11.775 2.444 -1.179 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -10.711 1.524 -0.597 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10