REMARK Name = BDB017613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.450 -1.429 -0.778 0.00 0.00 -0.326 N ATOM 2 C LIG 1 1.423 -0.429 -1.149 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.139 -0.583 -0.298 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.475 -1.932 -0.300 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.552 -2.982 -0.506 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.956 -2.582 -0.004 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.454 -0.090 -0.301 0.00 0.00 +0.038 A ATOM 8 C LIG 1 5.782 0.145 -1.500 0.00 0.00 +0.035 A ATOM 9 C LIG 1 4.463 -0.298 -1.672 0.00 0.00 +0.063 A ATOM 10 CL LIG 1 3.772 -0.018 -3.240 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 3.770 -0.992 -0.648 0.00 0.00 +0.048 A ATOM 12 C LIG 1 4.495 -1.244 0.533 0.00 0.00 +0.025 A ATOM 13 C LIG 1 5.813 -0.803 0.711 0.00 0.00 +0.015 A BRANCH 7 16 ATOM 14 N LIG 1 8.275 0.695 1.117 0.00 0.00 -0.312 N ATOM 15 H LIG 1 7.592 0.754 1.860 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 7.853 0.398 -0.163 0.00 0.00 +0.244 C ATOM 17 O LIG 1 8.551 0.544 -1.159 0.00 0.00 -0.270 OA BRANCH 14 19 ATOM 18 C LIG 1 9.590 2.769 1.159 0.00 0.00 +0.024 C ATOM 19 C LIG 1 9.584 1.264 1.364 0.00 0.00 +0.101 C ENDBRANCH 14 19 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 -1.540 -2.069 -1.307 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -2.786 -1.276 -0.972 0.00 0.00 -0.031 A ATOM 22 C LIG 1 -3.397 -1.398 0.283 0.00 0.00 +0.031 A ATOM 23 C LIG 1 -4.553 -0.671 0.580 0.00 0.00 +0.051 A ATOM 24 C LIG 1 -5.149 0.174 -0.368 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -6.385 0.903 0.007 0.00 0.00 +0.045 A ATOM 26 N LIG 1 -7.045 1.673 -0.950 0.00 0.00 -0.343 N ATOM 27 H LIG 1 -6.924 1.322 -1.896 0.00 0.00 +0.146 HD ATOM 28 C LIG 1 -8.390 2.179 -0.700 0.00 0.00 +0.102 C ATOM 29 C LIG 1 -8.491 2.658 0.743 0.00 0.00 +0.023 C ATOM 30 C LIG 1 -8.089 1.543 1.715 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -6.859 0.799 1.265 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -6.204 -0.081 2.271 0.00 0.00 +0.254 A ATOM 33 O LIG 1 -6.636 -0.191 3.415 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -4.526 0.300 -1.618 0.00 0.00 +0.012 A ATOM 35 N LIG 1 -5.106 -0.779 1.859 0.00 0.00 -0.322 N ATOM 36 H LIG 1 -4.674 -1.370 2.555 0.00 0.00 +0.169 HD ATOM 37 C LIG 1 -3.364 -0.422 -1.919 0.00 0.00 +0.005 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5