REMARK Name = BDB050647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.027 1.959 -1.067 0.00 0.00 +0.284 C ATOM 2 N LIG 1 0.260 2.525 -1.160 0.00 0.00 -0.290 N ATOM 3 O LIG 1 -1.992 2.655 -0.744 0.00 0.00 -0.267 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.550 1.805 -1.336 0.00 0.00 +0.091 C ATOM 5 C LIG 1 1.817 0.688 -0.314 0.00 0.00 +0.037 C ATOM 6 C LIG 1 2.943 -0.231 -0.805 0.00 0.00 +0.091 C ATOM 7 C LIG 1 2.537 -0.885 -2.134 0.00 0.00 +0.093 C ATOM 8 N LIG 1 1.830 -0.030 -3.093 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 0.835 -0.314 -3.093 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 1.881 1.399 -2.795 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 3.240 -1.319 0.229 0.00 0.00 +0.220 C ATOM 12 N LIG 1 4.354 -2.124 0.031 0.00 0.00 -0.297 N ATOM 13 C LIG 1 5.547 -1.736 -0.731 0.00 0.00 +0.136 C ATOM 14 C LIG 1 6.656 -1.298 0.237 0.00 0.00 +0.179 C ATOM 15 O LIG 1 6.945 -2.329 1.197 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 5.771 -2.681 1.954 0.00 0.00 +0.179 C ATOM 17 C LIG 1 4.650 -3.161 1.025 0.00 0.00 +0.136 C ATOM 18 O LIG 1 2.488 -1.491 1.193 0.00 0.00 -0.275 OA ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 23 ATOM 19 N LIG 1 -1.767 -0.386 -0.485 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -1.611 -1.601 -1.115 0.00 0.00 +0.165 A ATOM 21 N LIG 1 -1.117 -1.383 -2.319 0.00 0.00 -0.129 NA ATOM 22 N LIG 1 -0.867 -0.042 -2.447 0.00 0.00 -0.124 NA ATOM 23 C LIG 1 -1.198 0.548 -1.318 0.00 0.00 +0.220 A BRANCH 20 24 ATOM 24 C LIG 1 -1.945 -2.907 -0.563 0.00 0.00 +0.019 A ATOM 25 C LIG 1 -2.938 -3.685 -1.170 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -3.269 -4.939 -0.651 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -2.599 -5.427 0.470 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.593 -4.669 1.067 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -1.262 -3.415 0.549 0.00 0.00 +0.011 A ENDBRANCH 20 24 BRANCH 19 30 ATOM 30 C LIG 1 -2.330 -0.140 0.826 0.00 0.00 +0.125 C BRANCH 30 31 ATOM 31 C LIG 1 -3.852 -0.290 0.891 0.00 0.00 +0.024 C BRANCH 31 32 ATOM 32 C LIG 1 -4.594 0.804 0.117 0.00 0.00 +0.030 C BRANCH 32 33 ATOM 33 C LIG 1 -6.109 0.632 0.187 0.00 0.00 +0.159 C BRANCH 33 35 ATOM 34 C LIG 1 -7.942 0.578 1.665 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -6.532 0.713 1.547 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 19 30 ENDBRANCH 1 23 BRANCH 2 36 ATOM 36 C LIG 1 0.316 3.992 -1.170 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 C LIG 1 0.265 4.636 0.230 0.00 0.00 +0.000 C ATOM 38 C LIG 1 1.536 4.375 1.038 0.00 0.00 +0.009 C ATOM 39 C LIG 1 0.045 6.144 0.094 0.00 0.00 +0.009 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11