REMARK Name = BDB017066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.465 0.466 0.336 0.00 0.00 +0.115 A ATOM 2 C LIG 1 -1.823 0.566 0.624 0.00 0.00 +0.078 A ATOM 3 N LIG 1 -2.172 1.826 0.177 0.00 0.00 -0.325 N ATOM 4 C LIG 1 -1.049 2.428 -0.317 0.00 0.00 +0.200 A ATOM 5 N LIG 1 -0.008 1.636 -0.250 0.00 0.00 -0.234 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.768 -0.368 1.225 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.066 -0.289 2.592 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -3.990 -1.167 3.159 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -4.610 -2.120 2.359 0.00 0.00 +0.123 A ATOM 10 F LIG 1 -5.498 -2.962 2.904 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -4.321 -2.216 1.003 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -3.395 -1.340 0.435 0.00 0.00 +0.013 A ENDBRANCH 2 6 BRANCH 1 15 ATOM 13 C LIG 1 2.585 -1.713 0.452 0.00 0.00 +0.026 A ATOM 14 C LIG 1 1.753 -0.617 0.200 0.00 0.00 +0.041 A ATOM 15 C LIG 1 0.419 -0.673 0.591 0.00 0.00 +0.092 A ATOM 16 N LIG 1 -0.104 -1.758 1.212 0.00 0.00 -0.253 NA ATOM 17 C LIG 1 0.712 -2.804 1.447 0.00 0.00 +0.112 A ATOM 18 C LIG 1 2.047 -2.830 1.091 0.00 0.00 +0.031 A BRANCH 13 21 ATOM 19 N LIG 1 5.843 -1.162 -0.681 0.00 0.00 -0.124 N ATOM 20 N LIG 1 4.593 -0.669 -0.566 0.00 0.00 -0.127 NA ATOM 21 C LIG 1 3.986 -1.694 0.058 0.00 0.00 +0.205 A ATOM 22 N LIG 1 4.840 -2.750 0.287 0.00 0.00 -0.108 NA ATOM 23 N LIG 1 6.025 -2.401 -0.191 0.00 0.00 -0.043 NA BRANCH 19 24 ATOM 24 C LIG 1 6.923 -0.415 -1.299 0.00 0.00 +0.400 C BRANCH 24 25 ATOM 25 O LIG 1 7.556 0.378 -0.291 0.00 0.00 -0.440 OA BRANCH 25 27 ATOM 26 C LIG 1 9.197 1.943 0.305 0.00 0.00 +0.136 C ATOM 27 C LIG 1 8.575 1.124 -0.784 0.00 0.00 +0.306 C ATOM 28 O LIG 1 8.939 1.128 -1.951 0.00 0.00 -0.251 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 13 21 ENDBRANCH 1 15 BRANCH 3 29 ATOM 29 C LIG 1 -3.484 2.463 0.250 0.00 0.00 +0.160 C BRANCH 29 30 ATOM 30 C LIG 1 -4.490 1.847 -0.697 0.00 0.00 -0.009 A ATOM 31 C LIG 1 -5.773 1.453 -0.278 0.00 0.00 +0.046 A ATOM 32 CL LIG 1 -6.312 1.646 1.352 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 -6.679 0.890 -1.184 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -6.326 0.724 -2.522 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.070 1.127 -2.959 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.162 1.688 -2.059 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 3 29 TORSDOF 8