REMARK Name = BDB045034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.774 0.705 0.276 0.00 0.00 +0.220 C ATOM 2 N LIG 1 2.663 1.059 1.046 0.00 0.00 -0.298 N ATOM 3 C LIG 1 2.133 0.228 2.131 0.00 0.00 +0.127 C ATOM 4 C LIG 1 1.035 -0.704 1.593 0.00 0.00 +0.127 C ATOM 5 N LIG 1 0.016 0.015 0.811 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -1.304 -0.428 0.899 0.00 0.00 +0.247 C ATOM 7 O LIG 1 -1.675 -1.189 1.790 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.521 0.993 -0.175 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.631 1.881 0.412 0.00 0.00 +0.127 C ATOM 10 O LIG 1 3.914 1.128 -0.872 0.00 0.00 -0.275 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.265 0.049 -0.093 0.00 0.00 +0.044 A ATOM 12 C LIG 1 -3.525 0.662 0.219 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -4.266 0.984 -0.902 0.00 0.00 -0.004 A ATOM 14 S LIG 1 -3.440 0.543 -2.336 0.00 0.00 -0.100 S ATOM 15 C LIG 1 -2.129 -0.112 -1.459 0.00 0.00 +0.058 A BRANCH 13 16 ATOM 16 C LIG 1 -5.608 1.653 -0.985 0.00 0.00 +0.100 C BRANCH 16 17 ATOM 17 C LIG 1 -6.566 1.062 0.040 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -7.248 -0.230 -0.234 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -8.105 -0.717 0.752 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -8.785 -1.928 0.573 0.00 0.00 +0.014 A ATOM 21 C LIG 1 -8.605 -2.657 -0.601 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -7.750 -2.176 -1.591 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -8.293 0.058 1.989 0.00 0.00 +0.272 A ATOM 24 O LIG 1 -9.041 -0.329 2.880 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 -7.588 1.232 2.079 0.00 0.00 -0.242 N ATOM 26 H LIG 1 -7.704 1.778 2.927 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 -7.072 -0.966 -1.412 0.00 0.00 +0.010 A ATOM 28 N LIG 1 -6.743 1.736 1.140 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 6 11 BRANCH 1 29 ATOM 29 C LIG 1 4.791 -0.219 0.939 0.00 0.00 +0.131 C BRANCH 29 33 ATOM 30 C LIG 1 8.556 -0.539 -1.172 0.00 0.00 +0.120 A ATOM 31 C LIG 1 8.292 0.570 -0.369 0.00 0.00 +0.046 A ATOM 32 C LIG 1 7.073 0.672 0.312 0.00 0.00 +0.007 A ATOM 33 C LIG 1 6.105 -0.335 0.202 0.00 0.00 -0.038 A ATOM 34 C LIG 1 6.373 -1.442 -0.612 0.00 0.00 +0.007 A ATOM 35 C LIG 1 7.591 -1.541 -1.288 0.00 0.00 +0.046 A BRANCH 30 37 ATOM 36 C LIG 1 10.693 0.256 -1.842 0.00 0.00 +0.277 C ATOM 37 O LIG 1 9.701 -0.762 -1.886 0.00 0.00 -0.495 OA ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 6