REMARK Name = BDB025132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.871 -1.465 -0.700 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.609 -1.903 -0.261 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.364 -3.349 -0.032 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.132 -3.858 1.202 0.00 0.00 +0.028 C ATOM 5 C LIG 1 2.889 -3.736 0.161 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.001 -2.943 -0.771 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.190 -1.492 -0.443 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.103 -0.593 -0.409 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.228 -0.844 -0.616 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.853 0.305 -0.463 0.00 0.00 +0.111 A ATOM 11 N LIG 1 0.052 1.318 -0.193 0.00 0.00 -0.324 N ATOM 12 C LIG 1 1.311 0.753 -0.135 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.585 1.264 0.123 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.660 0.366 0.081 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.492 -0.997 -0.203 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.190 -0.310 -0.964 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.271 2.734 -0.026 0.00 0.00 +0.089 C ATOM 18 C LIG 1 0.028 3.250 1.394 0.00 0.00 +0.026 C ATOM 19 C LIG 1 0.585 4.676 1.423 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -0.078 5.620 0.416 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -0.126 5.060 -1.015 0.00 0.00 +0.017 C ATOM 22 C LIG 1 0.344 3.609 -1.125 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -1.440 6.052 0.919 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.692 7.106 1.480 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.406 5.131 0.744 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.201 5.555 1.135 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.044 -2.113 -1.331 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.753 -2.499 -0.858 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.335 0.513 -0.582 0.00 0.00 +0.078 C BRANCH 29 30 ATOM 30 C LIG 1 -3.139 -0.798 -0.718 0.00 0.00 -0.004 C ATOM 31 C LIG 1 -4.564 -0.477 -1.215 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -5.532 -1.606 -0.892 0.00 0.00 +0.032 C ATOM 33 C LIG 1 -5.692 -1.800 0.624 0.00 0.00 +0.118 C ATOM 34 C LIG 1 -4.433 -1.390 1.403 0.00 0.00 +0.032 C ATOM 35 C LIG 1 -3.160 -1.619 0.592 0.00 0.00 +0.006 C BRANCH 33 36 ATOM 36 O LIG 1 -5.967 -3.175 0.925 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -7.280 -3.581 0.563 0.00 0.00 +0.194 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7