REMARK Name = BDB034298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.175 0.702 0.482 0.00 0.00 -0.294 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.169 -0.378 0.410 0.00 0.00 +0.086 C BRANCH 2 3 ATOM 3 C LIG 1 0.623 -0.519 1.718 0.00 0.00 +0.034 C BRANCH 3 4 ATOM 4 C LIG 1 1.497 -1.777 1.742 0.00 0.00 +0.103 C BRANCH 4 5 ATOM 5 N LIG 1 2.508 -1.795 0.685 0.00 0.00 -0.343 N ATOM 6 H LIG 1 2.101 -1.944 -0.232 0.00 0.00 +0.146 HD BRANCH 5 12 ATOM 7 CL LIG 1 7.094 -0.254 -4.125 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 6.079 -0.477 -2.754 0.00 0.00 +0.043 A ATOM 9 C LIG 1 6.340 0.215 -1.576 0.00 0.00 +0.048 A ATOM 10 C LIG 1 5.542 0.055 -0.453 0.00 0.00 +0.074 A ATOM 11 C LIG 1 4.426 -0.818 -0.502 0.00 0.00 +0.021 A ATOM 12 C LIG 1 3.614 -0.932 0.667 0.00 0.00 +0.038 A ATOM 13 C LIG 1 4.032 -0.253 1.813 0.00 0.00 +0.043 A ATOM 14 C LIG 1 5.142 0.567 1.750 0.00 0.00 +0.113 A ATOM 15 C LIG 1 4.190 -1.525 -1.709 0.00 0.00 +0.013 A ATOM 16 N LIG 1 5.883 0.744 0.643 0.00 0.00 -0.255 NA ATOM 17 C LIG 1 5.008 -1.354 -2.826 0.00 0.00 +0.021 A ENDBRANCH 5 12 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -2.182 0.553 -0.592 0.00 0.00 +0.122 C BRANCH 18 19 ATOM 19 C LIG 1 -3.091 -0.604 -0.297 0.00 0.00 -0.008 A ATOM 20 C LIG 1 -3.274 -1.784 -1.093 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -4.214 -2.586 -0.444 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -4.628 -3.827 -0.943 0.00 0.00 +0.026 A ATOM 23 C LIG 1 -4.065 -4.263 -2.146 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.125 -3.487 -2.820 0.00 0.00 +0.001 A ATOM 25 N LIG 1 -4.597 -1.919 0.696 0.00 0.00 -0.360 N ATOM 26 H LIG 1 -5.274 -2.264 1.362 0.00 0.00 +0.165 HD ATOM 27 C LIG 1 -2.722 -2.249 -2.306 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -3.935 -0.728 0.792 0.00 0.00 +0.088 A ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 C LIG 1 -0.532 2.029 0.382 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 C LIG 1 -1.444 3.175 0.774 0.00 0.00 -0.033 A ATOM 31 C LIG 1 -2.150 3.146 1.987 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -2.971 4.211 2.357 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.091 5.322 1.524 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.387 5.368 0.321 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.565 4.303 -0.051 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 9