REMARK Name = BDB004185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.956 1.505 -0.890 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.338 1.140 -2.326 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -2.373 2.091 -2.938 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 -3.710 2.151 -2.201 0.00 0.00 +0.104 C BRANCH 4 6 ATOM 5 C LIG 1 -5.196 0.467 -3.232 0.00 0.00 +0.215 C ATOM 6 N LIG 1 -4.400 0.882 -2.192 0.00 0.00 -0.315 N ATOM 7 H LIG 1 -4.339 0.305 -1.354 0.00 0.00 +0.149 HD ATOM 8 O LIG 1 -5.341 1.119 -4.266 0.00 0.00 -0.276 OA BRANCH 5 9 ATOM 9 C LIG 1 -5.859 -0.886 -3.040 0.00 0.00 +0.130 C BRANCH 9 17 ATOM 10 C LIG 1 -12.323 -2.519 1.075 0.00 0.00 +0.052 C ATOM 11 C LIG 1 -11.085 -1.841 0.581 0.00 0.00 -0.008 A ATOM 12 C LIG 1 -10.898 -1.135 -0.600 0.00 0.00 -0.029 A ATOM 13 C LIG 1 -11.969 -0.960 -1.637 0.00 0.00 +0.045 C ATOM 14 C LIG 1 -9.546 -0.596 -0.691 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -9.045 0.335 -1.714 0.00 0.00 +0.076 C ATOM 16 N LIG 1 -7.908 0.193 -2.296 0.00 0.00 -0.271 NA ATOM 17 C LIG 1 -6.998 -0.910 -2.013 0.00 0.00 +0.183 C ATOM 18 C LIG 1 -6.516 -0.866 -0.598 0.00 0.00 +0.163 A ATOM 19 N LIG 1 -7.383 -0.967 0.480 0.00 0.00 -0.275 N ATOM 20 C LIG 1 -6.536 -0.999 1.583 0.00 0.00 +0.135 A ATOM 21 C LIG 1 -6.946 -1.012 3.008 0.00 0.00 +0.088 C ATOM 22 N LIG 1 -5.282 -0.930 1.180 0.00 0.00 -0.134 NA ATOM 23 N LIG 1 -5.269 -0.861 -0.178 0.00 0.00 -0.132 NA ATOM 24 C LIG 1 -8.774 -1.072 0.356 0.00 0.00 +0.097 A ATOM 25 S LIG 1 -9.659 -1.924 1.512 0.00 0.00 -0.075 S BRANCH 15 26 ATOM 26 C LIG 1 -9.862 1.539 -2.068 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -10.709 2.160 -1.137 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -11.434 3.300 -1.500 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -11.302 3.830 -2.783 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 -12.195 5.233 -3.223 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -10.447 3.235 -3.708 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -9.722 2.095 -3.350 0.00 0.00 +0.011 A ENDBRANCH 15 26 ENDBRANCH 9 17 ENDBRANCH 5 9 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 0.262 0.708 -0.415 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 0.583 1.020 1.048 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 1.807 0.266 1.582 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 3.139 0.629 0.924 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 3.501 2.021 1.141 0.00 0.00 -0.312 N ATOM 38 H LIG 1 2.781 2.693 0.899 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 4.715 2.592 0.918 0.00 0.00 +0.237 C ATOM 40 O LIG 1 4.774 3.768 0.566 0.00 0.00 -0.271 OA BRANCH 39 41 ATOM 41 C LIG 1 5.971 1.830 1.095 0.00 0.00 +0.068 C ATOM 42 C LIG 1 6.195 0.990 2.115 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 7.538 0.461 2.376 0.00 0.00 -0.003 A ATOM 44 C LIG 1 8.160 -0.594 1.709 0.00 0.00 +0.049 A ATOM 45 N LIG 1 7.701 -1.441 0.675 0.00 0.00 -0.272 N ATOM 46 C LIG 1 8.703 -2.323 0.239 0.00 0.00 +0.248 C ATOM 47 C LIG 1 9.923 -2.135 1.183 0.00 0.00 +0.143 C ATOM 48 C LIG 1 9.941 -3.371 2.116 0.00 0.00 +0.047 C ATOM 49 O LIG 1 8.630 -3.117 -0.690 0.00 0.00 -0.273 OA ATOM 50 C LIG 1 6.436 -1.339 0.008 0.00 0.00 +0.138 C ATOM 51 C LIG 1 9.480 -0.960 2.039 0.00 0.00 +0.007 A ATOM 52 C LIG 1 10.204 -0.306 3.027 0.00 0.00 +0.008 A ATOM 53 C LIG 1 9.588 0.740 3.704 0.00 0.00 +0.001 A ATOM 54 C LIG 1 8.274 1.117 3.383 0.00 0.00 +0.010 A BRANCH 47 55 ATOM 55 N LIG 1 11.179 -1.886 0.403 0.00 0.00 -0.243 N ATOM 56 C LIG 1 11.179 -0.771 -0.447 0.00 0.00 +0.313 C ATOM 57 O LIG 1 10.280 0.070 -0.493 0.00 0.00 -0.252 OA ATOM 58 N LIG 1 12.179 -0.667 -1.374 0.00 0.00 -0.239 N ATOM 59 H LIG 1 11.903 0.060 -2.024 0.00 0.00 +0.159 HD ATOM 60 C LIG 1 13.452 -0.371 -0.988 0.00 0.00 +0.224 C ATOM 61 O LIG 1 14.027 0.614 -1.455 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 14.113 -1.254 0.045 0.00 0.00 +0.124 C ATOM 63 C LIG 1 13.491 -2.600 0.213 0.00 0.00 -0.002 C ATOM 64 C LIG 1 12.190 -2.840 0.412 0.00 0.00 +0.077 C ENDBRANCH 47 55 ENDBRANCH 42 43 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 15