REMARK Name = BDB037941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.026 -0.253 2.187 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.582 0.694 1.214 0.00 0.00 +0.112 C ATOM 3 C LIG 1 1.274 2.099 1.769 0.00 0.00 +0.022 C ATOM 4 C LIG 1 0.584 1.850 3.116 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.024 0.439 2.994 0.00 0.00 +0.108 C ENDROOT BRANCH 1 11 ATOM 6 C LIG 1 4.021 -2.084 2.959 0.00 0.00 +0.147 A ATOM 7 C LIG 1 3.694 -2.695 4.160 0.00 0.00 +0.099 A ATOM 8 CL LIG 1 4.779 -3.701 5.035 0.00 0.00 -0.078 Cl ATOM 9 C LIG 1 2.436 -2.433 4.642 0.00 0.00 +0.137 A ATOM 10 N LIG 1 1.550 -1.630 4.021 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 1.924 -1.066 2.862 0.00 0.00 +0.220 A ATOM 12 N LIG 1 3.132 -1.295 2.319 0.00 0.00 -0.198 NA BRANCH 6 13 ATOM 13 N LIG 1 5.303 -2.309 2.389 0.00 0.00 -0.298 N ATOM 14 H LIG 1 6.012 -2.296 3.115 0.00 0.00 +0.154 HD BRANCH 13 23 ATOM 15 C LIG 1 9.587 -0.426 -1.569 0.00 0.00 +0.186 A ATOM 16 C LIG 1 8.701 -0.352 -2.791 0.00 0.00 +0.293 A ATOM 17 O LIG 1 9.187 0.027 -3.859 0.00 0.00 -0.264 OA ATOM 18 N LIG 1 7.363 -0.712 -2.651 0.00 0.00 -0.308 N ATOM 19 C LIG 1 6.512 -0.664 -3.831 0.00 0.00 +0.152 C ATOM 20 C LIG 1 6.816 -1.119 -1.400 0.00 0.00 +0.052 A ATOM 21 C LIG 1 7.651 -1.185 -0.279 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.136 -1.585 0.967 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.780 -1.900 1.127 0.00 0.00 +0.033 A ATOM 24 C LIG 1 4.961 -1.846 -0.002 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.467 -1.459 -1.249 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.064 -0.830 -0.400 0.00 0.00 +0.061 A BRANCH 15 27 ATOM 27 O LIG 1 10.901 -0.054 -1.778 0.00 0.00 -0.479 OA BRANCH 27 28 ATOM 28 C LIG 1 11.784 -0.007 -0.670 0.00 0.00 +0.303 C BRANCH 28 30 ATOM 29 C LIG 1 13.166 1.662 -2.080 0.00 0.00 +0.089 C ATOM 30 C LIG 1 13.143 0.500 -1.120 0.00 0.00 +0.167 C ATOM 31 O LIG 1 14.187 0.025 -0.664 0.00 0.00 -0.294 OA ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 15 27 ENDBRANCH 13 23 ENDBRANCH 6 13 ENDBRANCH 1 11 BRANCH 3 32 ATOM 32 C LIG 1 0.488 2.997 0.797 0.00 0.00 +0.089 C BRANCH 32 33 ATOM 33 N LIG 1 -0.905 2.573 0.590 0.00 0.00 -0.302 NA ATOM 34 C LIG 1 -1.166 2.156 -0.799 0.00 0.00 +0.088 C ATOM 35 C LIG 1 -2.656 2.126 -1.156 0.00 0.00 +0.060 C ATOM 36 C LIG 1 -3.511 1.870 0.081 0.00 0.00 +0.176 C ATOM 37 C LIG 1 -3.273 2.987 1.109 0.00 0.00 +0.060 C ATOM 38 C LIG 1 -1.868 3.587 1.025 0.00 0.00 +0.088 C BRANCH 36 39 ATOM 39 O LIG 1 -4.900 1.901 -0.264 0.00 0.00 -0.489 OA BRANCH 39 40 ATOM 40 C LIG 1 -5.553 0.729 -0.517 0.00 0.00 +0.122 A ATOM 41 C LIG 1 -6.949 0.843 -0.509 0.00 0.00 +0.059 A ATOM 42 C LIG 1 -7.688 -0.294 -0.759 0.00 0.00 +0.053 A ATOM 43 C LIG 1 -9.134 -0.490 -0.806 0.00 0.00 +0.255 C ATOM 44 N LIG 1 -9.345 -1.811 -1.086 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -8.161 -2.479 -1.258 0.00 0.00 +0.255 C ATOM 46 O LIG 1 -7.976 -3.649 -1.539 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -9.949 0.397 -0.642 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 -7.092 -1.509 -1.029 0.00 0.00 +0.050 A ATOM 49 C LIG 1 -5.720 -1.653 -1.060 0.00 0.00 +0.017 A ATOM 50 C LIG 1 -4.945 -0.512 -0.801 0.00 0.00 +0.046 A BRANCH 44 51 ATOM 51 C LIG 1 -10.648 -2.434 -1.271 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -11.342 -1.795 -2.472 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -10.811 -1.713 -3.579 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -12.589 -1.265 -2.258 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -13.016 -0.832 -3.067 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -13.110 -0.846 -1.061 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -14.092 -0.109 -1.032 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -12.393 -1.277 0.195 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -11.522 -2.502 -0.020 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 3 32 TORSDOF 11