REMARK Name = BDB054637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.335 -0.616 -0.324 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -1.589 -0.272 -0.907 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -2.081 -1.487 0.698 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.804 -2.024 0.722 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.270 -1.662 -0.209 0.00 0.00 +0.115 C ATOM 6 C LIG 1 1.647 -2.211 0.203 0.00 0.00 +0.040 C ATOM 7 C LIG 1 1.577 -3.735 0.426 0.00 0.00 +0.009 C ATOM 8 C LIG 1 0.271 -4.200 1.073 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.506 -3.057 1.710 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -2.947 -1.783 1.518 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.609 0.094 -0.473 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.781 0.454 -1.966 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -2.841 1.560 -3.893 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -2.669 1.279 -2.472 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -2.635 2.162 -1.964 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.643 1.288 0.509 0.00 0.00 +0.029 C BRANCH 16 17 ATOM 17 C LIG 1 -4.891 2.190 0.571 0.00 0.00 +0.017 C ATOM 18 C LIG 1 -4.911 3.316 -0.466 0.00 0.00 +0.163 C ATOM 19 O LIG 1 -5.930 4.288 -0.213 0.00 0.00 -0.379 OA ATOM 20 C LIG 1 -7.075 3.811 0.495 0.00 0.00 +0.160 C ATOM 21 C LIG 1 -7.394 2.357 0.184 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -6.231 1.439 0.566 0.00 0.00 +0.008 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.725 -1.831 -0.851 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 4.156 -2.271 -0.580 0.00 0.00 -0.017 A ATOM 25 C LIG 1 4.977 -2.618 -1.668 0.00 0.00 +0.026 A ATOM 26 C LIG 1 6.303 -3.003 -1.465 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 7.285 -3.426 -2.813 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 6.838 -3.041 -0.181 0.00 0.00 +0.020 A ATOM 29 C LIG 1 6.043 -2.685 0.906 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.713 -2.302 0.708 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 2.683 -0.443 -1.224 0.00 0.00 -0.370 OA BRANCH 31 32 ATOM 32 C LIG 1 3.027 0.506 -0.213 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 C LIG 1 4.387 1.143 -0.511 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 N LIG 1 4.731 2.208 0.406 0.00 0.00 -0.279 N ATOM 35 H LIG 1 4.923 3.138 0.060 0.00 0.00 +0.152 HD ATOM 36 C LIG 1 5.046 1.980 1.710 0.00 0.00 +0.400 C ATOM 37 O LIG 1 4.976 0.900 2.277 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 5.448 3.143 2.277 0.00 0.00 -0.454 OA ATOM 39 C LIG 1 5.806 3.022 3.654 0.00 0.00 +0.282 C ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 6 23 TORSDOF 12