REMARK Name = BDB038640 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.718 -1.270 0.175 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.476 -0.633 0.278 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -0.510 -0.844 -0.695 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -0.734 -1.663 -1.746 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -1.923 -2.305 -1.861 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -2.926 -2.121 -0.914 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.747 -0.214 -0.649 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.205 0.708 0.281 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.656 1.207 1.247 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.580 1.047 -0.107 0.00 0.00 +0.045 A ATOM 11 C LIG 1 2.894 0.330 -1.254 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.136 0.469 -1.825 0.00 0.00 +0.129 A ATOM 13 C LIG 1 5.064 1.332 -1.242 0.00 0.00 +0.043 A ATOM 14 C LIG 1 4.741 2.066 -0.076 0.00 0.00 -0.030 A ATOM 15 F LIG 1 4.456 -0.216 -2.929 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.471 1.915 0.503 0.00 0.00 +0.018 A ATOM 17 C LIG 1 1.742 -0.514 -1.670 0.00 0.00 +0.154 C BRANCH 14 18 ATOM 18 C LIG 1 5.766 2.984 0.547 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 N LIG 1 6.838 2.205 1.159 0.00 0.00 -0.304 NA ATOM 20 H LIG 1 6.450 1.591 1.877 0.00 0.00 +0.123 HD BRANCH 19 21 ATOM 21 C LIG 1 7.863 3.086 1.769 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 C LIG 1 8.984 2.369 2.545 0.00 0.00 +0.402 C ATOM 23 F LIG 1 9.814 3.270 3.119 0.00 0.00 -0.169 F ATOM 24 F LIG 1 9.727 1.576 1.744 0.00 0.00 -0.169 F ATOM 25 F LIG 1 8.469 1.602 3.534 0.00 0.00 -0.169 F ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 -5.043 -0.517 0.867 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -3.770 -1.049 1.185 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -3.513 -1.400 2.526 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -4.486 -1.249 3.518 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -5.746 -0.748 3.191 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -6.022 -0.388 1.869 0.00 0.00 +0.031 A BRANCH 26 34 ATOM 32 C LIG 1 -3.923 1.931 -0.750 0.00 0.00 +0.152 C ATOM 33 N LIG 1 -4.888 0.957 -1.185 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -5.407 -0.105 -0.487 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -6.317 -0.690 -1.245 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 -6.365 -0.034 -2.452 0.00 0.00 -0.138 NA ATOM 37 C LIG 1 -5.503 0.953 -2.400 0.00 0.00 +0.225 A ENDBRANCH 26 34 BRANCH 30 38 ATOM 38 C LIG 1 -6.749 -0.601 4.204 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -7.553 -0.474 5.031 0.00 0.00 -0.191 NA ENDBRANCH 30 38 ENDBRANCH 1 27 BRANCH 5 40 ATOM 40 C LIG 1 -2.148 -3.207 -3.050 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -1.053 -4.140 -3.514 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.275 -4.700 -2.852 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 9