REMARK Name = BDB039535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.567 1.176 0.216 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 -1.888 0.239 -0.694 0.00 0.00 +0.086 C ATOM 3 C LIG 1 -0.363 0.335 -0.664 0.00 0.00 +0.030 C ATOM 4 C LIG 1 0.189 0.154 0.765 0.00 0.00 +0.036 C ATOM 5 C LIG 1 1.611 0.633 0.815 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.115 1.935 0.880 0.00 0.00 +0.008 A ATOM 7 C LIG 1 3.501 2.126 0.843 0.00 0.00 +0.014 A ATOM 8 C LIG 1 4.312 1.002 0.734 0.00 0.00 +0.045 A ATOM 9 C LIG 1 5.775 0.921 0.660 0.00 0.00 +0.248 C ATOM 10 O LIG 1 6.519 1.881 0.620 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 6.102 -0.428 0.629 0.00 0.00 -0.281 N ATOM 12 C LIG 1 4.918 -1.273 0.515 0.00 0.00 +0.148 C ATOM 13 C LIG 1 3.812 -0.295 0.660 0.00 0.00 +0.024 A ATOM 14 C LIG 1 2.459 -0.468 0.713 0.00 0.00 +0.130 A ATOM 15 O LIG 1 1.810 -1.667 0.650 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 0.469 -1.334 1.088 0.00 0.00 +0.240 C ATOM 17 C LIG 1 -0.740 0.779 1.820 0.00 0.00 +0.030 C ATOM 18 C LIG 1 -1.680 1.809 1.196 0.00 0.00 +0.086 C ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 7.433 -0.946 0.333 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.770 -0.790 -1.158 0.00 0.00 +0.240 C ATOM 21 O LIG 1 6.928 -0.820 -2.054 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 9.110 -0.730 -1.469 0.00 0.00 -0.255 N ATOM 23 H LIG 1 9.331 -0.661 -2.453 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 10.180 -0.842 -0.618 0.00 0.00 +0.219 C ATOM 25 O LIG 1 11.329 -0.894 -1.048 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 9.865 -0.987 0.853 0.00 0.00 +0.098 C ATOM 27 C LIG 1 8.535 -0.337 1.199 0.00 0.00 +0.041 C ENDBRANCH 11 19 BRANCH 1 28 ATOM 28 C LIG 1 -3.367 2.187 -0.495 0.00 0.00 +0.119 C BRANCH 28 31 ATOM 29 C LIG 1 -6.617 0.254 -1.149 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.484 0.786 -0.514 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -4.573 1.606 -1.205 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -4.818 1.909 -2.550 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.941 1.391 -3.194 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -6.831 0.570 -2.499 0.00 0.00 +0.010 A BRANCH 29 38 ATOM 35 C LIG 1 -10.575 -2.394 -0.339 0.00 0.00 +0.172 C ATOM 36 N LIG 1 -9.299 -1.785 -0.054 0.00 0.00 -0.274 N ATOM 37 N LIG 1 -8.709 -1.028 -0.992 0.00 0.00 -0.171 NA ATOM 38 C LIG 1 -7.559 -0.613 -0.429 0.00 0.00 +0.093 A ATOM 39 C LIG 1 -7.447 -1.138 0.890 0.00 0.00 +0.049 A ATOM 40 C LIG 1 -8.582 -1.885 1.097 0.00 0.00 +0.108 A ENDBRANCH 29 38 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 4