REMARK Name = BDB023651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.651 -1.132 -0.415 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.278 0.219 -0.344 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.073 0.544 -0.375 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.680 1.874 -0.370 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.038 1.694 -0.515 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.439 0.281 -0.483 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.050 2.910 -0.286 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.090 -0.395 -0.473 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.742 -1.722 -0.570 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.679 -2.668 -0.698 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.606 -2.091 -0.536 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.328 -0.026 -1.698 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.734 -0.006 -1.590 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.551 -0.253 -2.697 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.976 -0.509 -3.937 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.981 -0.812 -5.300 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.593 -0.510 -4.081 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.776 -0.261 -2.974 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.120 -1.625 -0.376 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 4.177 -0.508 -0.701 0.00 0.00 +0.028 C ATOM 21 C LIG 1 5.476 -1.007 -1.388 0.00 0.00 +0.022 C ATOM 22 C LIG 1 6.667 -0.052 -1.207 0.00 0.00 +0.084 C ATOM 23 N LIG 1 6.208 1.332 -1.166 0.00 0.00 -0.305 NA ATOM 24 C LIG 1 7.315 2.279 -1.262 0.00 0.00 +0.104 C ATOM 25 C LIG 1 5.381 1.605 0.019 0.00 0.00 +0.084 C ATOM 26 C LIG 1 4.567 0.389 0.489 0.00 0.00 +0.022 C ENDBRANCH 19 20 BRANCH 19 28 ATOM 27 C LIG 1 4.649 -3.080 1.190 0.00 0.00 +0.007 C ATOM 28 C LIG 1 3.330 -2.342 0.991 0.00 0.00 +0.036 C ENDBRANCH 19 28 BRANCH 19 29 ATOM 29 O LIG 1 3.167 -2.604 -1.430 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 4.013 -3.074 -1.387 0.00 0.00 +0.211 HD ENDBRANCH 19 29 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -3.111 0.121 0.767 0.00 0.00 -0.345 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.380 -1.208 1.220 0.00 0.00 +0.194 C BRANCH 32 33 ATOM 33 C LIG 1 -4.369 -1.075 2.383 0.00 0.00 +0.137 C ATOM 34 C LIG 1 -4.708 -2.419 3.001 0.00 0.00 +0.040 C BRANCH 33 35 ATOM 35 O LIG 1 -3.794 -0.236 3.390 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 -3.367 0.496 2.900 0.00 0.00 +0.210 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 37 ATOM 37 C LIG 1 -2.980 2.806 -0.443 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 C LIG 1 -3.753 2.911 0.859 0.00 0.00 +0.146 A ATOM 39 N LIG 1 -5.094 2.731 0.809 0.00 0.00 -0.237 NA ATOM 40 C LIG 1 -5.763 2.841 1.980 0.00 0.00 +0.134 A ATOM 41 C LIG 1 -5.158 3.121 3.183 0.00 0.00 +0.077 A ATOM 42 CL LIG 1 -6.044 3.261 4.637 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -3.795 3.282 3.132 0.00 0.00 +0.134 A ATOM 44 N LIG 1 -3.070 3.176 1.995 0.00 0.00 -0.237 NA ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11