REMARK Name = BDB024996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.833 -1.668 -1.394 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.981 -1.573 -0.279 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.253 -2.387 0.932 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.507 -1.885 1.671 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.109 -2.434 1.957 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.769 -2.500 1.262 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.642 -1.265 0.420 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.428 -0.554 0.323 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.221 -0.831 0.895 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.635 0.054 0.418 0.00 0.00 +0.111 A ATOM 11 N LIG 1 0.037 1.060 -0.259 0.00 0.00 -0.324 N ATOM 12 C LIG 1 1.330 0.574 -0.474 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.404 1.011 -1.257 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.603 0.289 -1.174 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.747 -0.835 -0.350 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.695 -1.089 -2.467 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.394 2.359 -0.792 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.875 2.777 -0.687 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.288 3.340 0.685 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.363 4.474 1.128 0.00 0.00 +0.015 C ATOM 21 C LIG 1 0.087 4.020 1.112 0.00 0.00 +0.003 C ATOM 22 C LIG 1 0.483 3.533 -0.277 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.725 3.812 0.642 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.135 4.950 0.789 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.588 2.799 0.429 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.472 3.223 0.473 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.744 -2.701 -2.301 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.863 -2.544 -1.187 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.106 -0.181 0.542 0.00 0.00 +0.079 C BRANCH 29 30 ATOM 30 C LIG 1 -2.638 -0.947 -0.674 0.00 0.00 +0.043 C BRANCH 30 31 ATOM 31 C LIG 1 -4.114 -1.237 -0.557 0.00 0.00 -0.044 A ATOM 32 C LIG 1 -4.559 -2.380 0.117 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.923 -2.634 0.235 0.00 0.00 +0.127 A ATOM 34 F LIG 1 -6.321 -3.732 0.892 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -6.874 -1.770 -0.314 0.00 0.00 -0.015 A ATOM 36 C LIG 1 -8.335 -2.052 -0.148 0.00 0.00 +0.047 C ATOM 37 C LIG 1 -6.430 -0.618 -0.971 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -5.062 -0.355 -1.094 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7