REMARK Name = BDB037978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.571 -0.935 2.434 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.152 -0.659 2.628 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.597 -0.674 1.295 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.411 -2.011 0.541 0.00 0.00 +0.012 C ATOM 5 C LIG 1 -1.066 -2.483 0.619 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.027 -1.411 1.139 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.616 0.554 3.610 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.229 1.073 4.838 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.290 1.944 5.874 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.920 0.873 5.191 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.031 0.224 4.416 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.465 -0.257 3.239 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.739 -0.115 2.831 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.965 0.718 3.194 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.286 1.651 3.435 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.390 0.559 -1.037 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.005 -0.758 -1.674 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -10.677 -1.194 -2.610 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.897 -1.433 -1.161 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -8.525 -2.701 -1.770 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -8.134 -0.921 -0.073 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.507 0.295 0.507 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.771 0.822 1.583 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.640 0.166 2.089 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.296 -1.060 1.519 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -7.024 -1.596 0.449 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.665 1.023 -0.005 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.492 1.188 -1.591 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -11.947 2.398 -1.009 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -15.026 4.550 -1.581 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -13.835 3.945 -1.038 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -13.700 3.985 -0.037 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -13.135 2.997 -1.770 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -13.432 2.701 -2.923 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 1.038 -1.991 -0.919 0.00 0.00 +0.019 C ATOM 36 C LIG 1 0.174 -1.075 -1.830 0.00 0.00 +0.028 C ATOM 37 C LIG 1 0.990 -3.419 -1.521 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 N LIG 1 2.443 -1.470 -0.848 0.00 0.00 -0.294 NA ATOM 39 C LIG 1 3.401 -2.350 -0.130 0.00 0.00 +0.104 C ATOM 40 C LIG 1 4.777 -1.675 0.086 0.00 0.00 +0.120 C ATOM 41 N LIG 1 5.372 -1.292 -1.210 0.00 0.00 -0.327 N ATOM 42 C LIG 1 4.456 -0.429 -1.994 0.00 0.00 +0.120 C ATOM 43 C LIG 1 3.058 -1.086 -2.142 0.00 0.00 +0.104 C BRANCH 41 44 ATOM 44 C LIG 1 6.698 -0.826 -1.211 0.00 0.00 +0.031 A ATOM 45 C LIG 1 7.350 -0.356 -0.060 0.00 0.00 +0.037 A ATOM 46 C LIG 1 8.657 0.082 -0.179 0.00 0.00 +0.051 A ATOM 47 C LIG 1 9.561 0.634 0.827 0.00 0.00 +0.255 C ATOM 48 N LIG 1 10.745 0.898 0.192 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.675 0.596 -1.139 0.00 0.00 +0.254 C ATOM 50 O LIG 1 11.517 0.744 -2.002 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 9.267 0.791 1.997 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 9.337 0.060 -1.379 0.00 0.00 +0.050 A ATOM 53 C LIG 1 8.748 -0.401 -2.534 0.00 0.00 +0.015 A ATOM 54 C LIG 1 7.423 -0.846 -2.435 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 11.869 1.554 0.847 0.00 0.00 +0.171 C ATOM 56 C LIG 1 11.953 3.001 0.353 0.00 0.00 +0.240 C ATOM 57 O LIG 1 10.966 3.699 0.131 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 13.215 3.508 0.189 0.00 0.00 -0.255 N ATOM 59 H LIG 1 13.247 4.484 -0.074 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 14.259 2.791 -0.330 0.00 0.00 +0.219 C ATOM 61 O LIG 1 15.214 3.361 -0.850 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 14.126 1.288 -0.324 0.00 0.00 +0.098 C ATOM 63 C LIG 1 13.195 0.795 0.771 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 10