REMARK Name = BDB053715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.810 -2.305 -1.683 0.00 0.00 -0.034 A ATOM 2 C LIG 1 0.786 -1.817 -0.823 0.00 0.00 +0.038 A ATOM 3 C LIG 1 0.096 -0.577 -0.647 0.00 0.00 +0.108 A ATOM 4 C LIG 1 -0.884 -0.756 0.329 0.00 0.00 +0.220 A ATOM 5 N LIG 1 -0.737 -2.044 0.856 0.00 0.00 -0.264 N ATOM 6 C LIG 1 0.265 -2.693 0.132 0.00 0.00 +0.149 A ATOM 7 N LIG 1 0.631 -3.985 0.302 0.00 0.00 -0.237 NA ATOM 8 C LIG 1 1.582 -4.417 -0.537 0.00 0.00 +0.113 A ATOM 9 C LIG 1 2.185 -3.650 -1.513 0.00 0.00 +0.024 A ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 0.336 0.658 -1.379 0.00 0.00 +0.253 C ATOM 11 N LIG 1 1.043 1.653 -0.712 0.00 0.00 -0.295 N ATOM 12 C LIG 1 1.243 2.939 -1.376 0.00 0.00 +0.123 C ATOM 13 C LIG 1 1.319 4.096 -0.367 0.00 0.00 +0.100 C ATOM 14 N LIG 1 2.335 3.944 0.692 0.00 0.00 -0.313 NA ATOM 15 H LIG 1 1.948 4.302 1.564 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 2.757 2.547 0.871 0.00 0.00 +0.100 C ATOM 17 C LIG 1 1.664 1.497 0.606 0.00 0.00 +0.123 C ATOM 18 O LIG 1 -0.045 0.782 -2.541 0.00 0.00 -0.270 OA ENDBRANCH 3 10 BRANCH 5 19 ATOM 19 C LIG 1 -1.485 -2.615 1.948 0.00 0.00 +0.051 A ATOM 20 C LIG 1 -2.797 -2.203 2.228 0.00 0.00 +0.026 A ATOM 21 C LIG 1 -3.506 -2.757 3.299 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.918 -3.729 4.102 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.620 -4.151 3.834 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -0.907 -3.600 2.764 0.00 0.00 +0.026 A ENDBRANCH 5 19 BRANCH 1 25 ATOM 25 C LIG 1 2.492 -1.519 -2.785 0.00 0.00 +0.035 C BRANCH 25 27 ATOM 26 C LIG 1 4.302 -0.373 -1.405 0.00 0.00 +0.004 C ATOM 27 C LIG 1 3.994 -1.301 -2.569 0.00 0.00 +0.001 C ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 4 28 ATOM 28 O LIG 1 -1.806 0.068 0.851 0.00 0.00 -0.438 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.329 1.142 0.168 0.00 0.00 +0.136 A ATOM 30 C LIG 1 -2.248 2.401 0.795 0.00 0.00 -0.008 A ATOM 31 C LIG 1 -1.674 2.584 2.172 0.00 0.00 +0.047 C ATOM 32 C LIG 1 -2.766 3.525 0.137 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -3.368 3.399 -1.112 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -3.498 2.142 -1.698 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -3.016 0.993 -1.052 0.00 0.00 -0.008 A ATOM 36 C LIG 1 -3.247 -0.342 -1.704 0.00 0.00 +0.047 C ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 6