REMARK Name = BDB040794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.138 1.813 -0.633 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -2.293 1.767 -1.653 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -3.075 1.124 -0.631 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -2.248 1.649 0.424 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.473 0.955 -0.610 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -5.160 0.786 0.596 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -6.544 0.605 0.610 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -7.144 0.429 1.794 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -7.295 0.581 -0.565 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -6.595 0.725 -1.764 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -7.257 0.674 -2.929 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.212 0.909 -1.795 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -8.795 0.379 -0.591 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -9.528 1.091 0.538 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -9.595 2.318 0.609 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -10.091 0.306 1.514 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -10.547 0.804 2.267 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -9.909 -1.037 1.723 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -10.325 -1.582 2.742 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -9.119 -1.785 0.677 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -9.203 -1.096 -0.675 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 0.865 0.545 0.129 0.00 0.00 +0.401 C ATOM 23 N LIG 1 -0.193 0.677 -0.717 0.00 0.00 -0.275 N ATOM 24 H LIG 1 -0.422 -0.154 -1.246 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 1.216 1.371 0.958 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 1.468 -0.649 -0.086 0.00 0.00 -0.444 OA BRANCH 26 31 ATOM 27 N LIG 1 6.660 -0.568 -0.521 0.00 0.00 -0.257 N ATOM 28 C LIG 1 5.795 -1.601 -0.128 0.00 0.00 +0.309 C ATOM 29 N LIG 1 4.447 -1.274 -0.124 0.00 0.00 -0.278 N ATOM 30 C LIG 1 3.418 -2.163 0.428 0.00 0.00 +0.155 C ATOM 31 C LIG 1 2.603 -0.912 0.776 0.00 0.00 +0.213 C ATOM 32 C LIG 1 3.881 -0.090 0.535 0.00 0.00 +0.155 C ATOM 33 O LIG 1 6.154 -2.732 0.199 0.00 0.00 -0.252 OA ATOM 34 C LIG 1 6.217 0.398 -1.526 0.00 0.00 +0.140 C BRANCH 27 39 ATOM 35 C LIG 1 12.153 -0.187 1.088 0.00 0.00 +0.065 C ATOM 36 C LIG 1 10.714 -0.310 0.688 0.00 0.00 +0.038 A ATOM 37 N LIG 1 10.252 0.540 -0.252 0.00 0.00 -0.258 NA ATOM 38 C LIG 1 8.947 0.415 -0.614 0.00 0.00 +0.134 A ATOM 39 C LIG 1 8.042 -0.521 -0.103 0.00 0.00 +0.056 A ATOM 40 C LIG 1 8.563 -1.363 0.883 0.00 0.00 +0.027 A ATOM 41 C LIG 1 9.902 -1.268 1.277 0.00 0.00 +0.025 A ENDBRANCH 27 39 ENDBRANCH 26 31 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6