REMARK Name = BDB010654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.996 1.056 -0.291 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.701 1.338 0.103 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.262 2.404 -0.653 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -1.315 2.647 -1.525 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.307 3.588 -2.481 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.165 4.283 -2.525 0.00 0.00 +0.241 A ATOM 7 N LIG 1 0.911 4.132 -1.717 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.878 3.191 -0.749 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.368 1.815 -1.291 0.00 0.00 -0.194 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 2.043 3.120 0.114 0.00 0.00 +0.022 A ATOM 11 C LIG 1 2.019 3.606 1.428 0.00 0.00 +0.033 A ATOM 12 C LIG 1 3.158 3.512 2.222 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 3.141 4.081 3.840 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 4.298 2.940 1.680 0.00 0.00 +0.130 A ATOM 15 N LIG 1 4.370 2.471 0.412 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 3.250 2.589 -0.342 0.00 0.00 +0.120 A ENDBRANCH 8 10 BRANCH 1 18 ATOM 17 C LIG 1 -3.527 -0.783 -0.634 0.00 0.00 +0.165 C ATOM 18 N LIG 1 -2.713 0.064 0.293 0.00 0.00 -0.289 N ATOM 19 C LIG 1 -3.557 0.464 1.429 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -4.640 -0.602 1.488 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -4.920 -0.850 0.018 0.00 0.00 +0.034 C BRANCH 17 25 ATOM 22 C LIG 1 -1.978 -5.489 -0.317 0.00 0.00 +0.091 C ATOM 23 C LIG 1 -2.237 -4.116 -0.785 0.00 0.00 +0.169 A ATOM 24 N LIG 1 -3.004 -3.227 -0.078 0.00 0.00 -0.195 NA ATOM 25 C LIG 1 -2.952 -2.153 -0.840 0.00 0.00 +0.248 A ATOM 26 O LIG 1 -2.200 -2.330 -1.968 0.00 0.00 -0.336 OA ATOM 27 N LIG 1 -1.727 -3.642 -1.928 0.00 0.00 -0.062 NA ENDBRANCH 17 25 ENDBRANCH 1 18 BRANCH 6 28 ATOM 28 C LIG 1 -0.087 5.350 -3.587 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -0.951 5.648 -4.394 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 1.095 6.011 -3.593 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 0.998 6.658 -4.322 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 6 28 BRANCH 2 32 ATOM 32 C LIG 1 0.041 0.578 1.093 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 0.431 -0.854 0.667 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.228 -1.554 1.788 0.00 0.00 +0.005 C ATOM 35 C LIG 1 2.734 -1.480 1.559 0.00 0.00 +0.003 C ATOM 36 C LIG 1 3.154 -2.155 0.240 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.623 -3.592 0.471 0.00 0.00 +0.007 C ATOM 38 C LIG 1 2.037 -2.127 -0.818 0.00 0.00 +0.003 C ATOM 39 C LIG 1 1.179 -0.876 -0.679 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 7