REMARK Name = BDB004186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.866 -1.385 -4.199 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.721 -0.043 -3.466 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -1.512 0.009 -2.539 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 -1.394 1.352 -1.828 0.00 0.00 +0.104 C BRANCH 4 5 ATOM 5 N LIG 1 -0.155 1.423 -1.077 0.00 0.00 -0.312 N ATOM 6 H LIG 1 0.653 1.765 -1.564 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 -0.027 0.871 0.168 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -0.968 0.394 0.794 0.00 0.00 -0.271 OA BRANCH 7 9 ATOM 9 C LIG 1 1.348 0.850 0.744 0.00 0.00 +0.068 C ATOM 10 C LIG 1 2.492 0.994 0.047 0.00 0.00 +0.013 C BRANCH 10 11 ATOM 11 C LIG 1 3.838 0.896 0.633 0.00 0.00 -0.025 A ATOM 12 C LIG 1 4.820 1.815 0.252 0.00 0.00 +0.008 A ATOM 13 C LIG 1 6.138 1.693 0.708 0.00 0.00 +0.006 A ATOM 14 C LIG 1 6.503 0.641 1.557 0.00 0.00 -0.027 A ATOM 15 C LIG 1 5.515 -0.284 1.931 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.199 -0.157 1.474 0.00 0.00 +0.008 A BRANCH 14 17 ATOM 17 C LIG 1 7.919 0.443 2.060 0.00 0.00 +0.108 C ATOM 18 N LIG 1 8.711 1.652 2.119 0.00 0.00 -0.296 N ATOM 19 C LIG 1 8.578 2.603 3.204 0.00 0.00 +0.132 C ATOM 20 C LIG 1 9.718 1.698 1.165 0.00 0.00 +0.237 C ATOM 21 O LIG 1 10.523 2.602 1.008 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 9.575 0.442 0.300 0.00 0.00 +0.170 C ATOM 23 C LIG 1 8.727 -0.496 1.166 0.00 0.00 +0.059 C BRANCH 22 24 ATOM 24 N LIG 1 10.861 -0.110 -0.188 0.00 0.00 -0.250 N ATOM 25 C LIG 1 11.763 -0.550 0.776 0.00 0.00 +0.313 C ATOM 26 O LIG 1 11.613 -0.343 1.984 0.00 0.00 -0.252 OA ATOM 27 N LIG 1 12.786 -1.365 0.390 0.00 0.00 -0.239 N ATOM 28 H LIG 1 13.204 -1.701 1.254 0.00 0.00 +0.159 HD ATOM 29 C LIG 1 13.824 -0.860 -0.327 0.00 0.00 +0.224 C ATOM 30 O LIG 1 14.967 -0.893 0.139 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 13.569 -0.372 -1.731 0.00 0.00 +0.124 C ATOM 32 C LIG 1 12.168 -0.327 -2.237 0.00 0.00 -0.002 C ATOM 33 C LIG 1 11.028 -0.180 -1.558 0.00 0.00 +0.076 C ENDBRANCH 22 24 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 9 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 -2.820 -2.630 -3.301 0.00 0.00 +0.000 C BRANCH 34 35 ATOM 35 C LIG 1 -3.911 -2.637 -2.230 0.00 0.00 +0.002 C BRANCH 35 36 ATOM 36 C LIG 1 -3.729 -3.759 -1.206 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 -2.642 -3.458 -0.162 0.00 0.00 +0.104 C BRANCH 37 39 ATOM 38 C LIG 1 -3.898 -2.206 1.556 0.00 0.00 +0.215 C ATOM 39 N LIG 1 -2.895 -2.258 0.605 0.00 0.00 -0.315 N ATOM 40 H LIG 1 -2.309 -1.436 0.475 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -4.539 -3.190 1.902 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 -4.123 -0.805 2.083 0.00 0.00 +0.130 C BRANCH 42 50 ATOM 43 C LIG 1 -5.921 2.827 -2.518 0.00 0.00 +0.052 C ATOM 44 C LIG 1 -6.130 2.175 -1.188 0.00 0.00 -0.008 A ATOM 45 C LIG 1 -6.495 0.865 -0.916 0.00 0.00 -0.029 A ATOM 46 C LIG 1 -6.720 -0.175 -1.977 0.00 0.00 +0.045 C ATOM 47 C LIG 1 -6.636 0.638 0.516 0.00 0.00 +0.035 A ATOM 48 C LIG 1 -7.145 -0.580 1.150 0.00 0.00 +0.076 C ATOM 49 N LIG 1 -6.615 -1.111 2.184 0.00 0.00 -0.271 NA ATOM 50 C LIG 1 -5.421 -0.645 2.881 0.00 0.00 +0.183 C ATOM 51 C LIG 1 -5.601 0.746 3.394 0.00 0.00 +0.163 A ATOM 52 N LIG 1 -5.972 1.821 2.597 0.00 0.00 -0.275 N ATOM 53 C LIG 1 -5.957 2.897 3.473 0.00 0.00 +0.135 A ATOM 54 C LIG 1 -6.426 4.273 3.180 0.00 0.00 +0.088 C ATOM 55 N LIG 1 -5.560 2.498 4.664 0.00 0.00 -0.134 NA ATOM 56 N LIG 1 -5.327 1.159 4.614 0.00 0.00 -0.132 NA ATOM 57 C LIG 1 -6.215 1.747 1.222 0.00 0.00 +0.097 A ATOM 58 S LIG 1 -5.878 3.074 0.237 0.00 0.00 -0.075 S BRANCH 48 59 ATOM 59 C LIG 1 -8.370 -1.238 0.598 0.00 0.00 +0.001 A ATOM 60 C LIG 1 -9.424 -0.494 0.056 0.00 0.00 +0.011 A ATOM 61 C LIG 1 -10.554 -1.151 -0.442 0.00 0.00 +0.020 A ATOM 62 C LIG 1 -10.644 -2.542 -0.379 0.00 0.00 +0.041 A ATOM 63 CL LIG 1 -12.034 -3.336 -1.003 0.00 0.00 -0.084 Cl ATOM 64 C LIG 1 -9.609 -3.287 0.183 0.00 0.00 +0.020 A ATOM 65 C LIG 1 -8.470 -2.638 0.672 0.00 0.00 +0.011 A ENDBRANCH 48 59 ENDBRANCH 42 50 ENDBRANCH 38 42 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 16