REMARK Name = BDB029957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.216 -0.496 2.070 0.00 0.00 +0.191 C ENDROOT BRANCH 1 6 ATOM 2 N LIG 1 -4.316 -0.031 -0.525 0.00 0.00 -0.279 N ATOM 3 C LIG 1 -3.699 -1.203 -0.953 0.00 0.00 +0.305 C ATOM 4 N LIG 1 -2.650 -1.692 -0.177 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -1.539 -0.832 0.218 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.000 -1.293 1.580 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -0.797 -2.824 1.640 0.00 0.00 +0.008 C ATOM 8 C LIG 1 -0.977 -3.499 0.284 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -2.281 -3.090 -0.404 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -4.064 -1.803 -1.965 0.00 0.00 -0.252 OA BRANCH 2 11 ATOM 11 C LIG 1 -4.421 0.344 0.898 0.00 0.00 +0.137 C BRANCH 11 12 ATOM 12 C LIG 1 -3.967 1.781 1.197 0.00 0.00 +0.178 C BRANCH 12 14 ATOM 13 C LIG 1 -4.602 4.053 1.123 0.00 0.00 +0.194 C ATOM 14 O LIG 1 -5.013 2.710 0.903 0.00 0.00 -0.381 OA ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 2 15 ATOM 15 C LIG 1 -5.278 0.586 -1.446 0.00 0.00 +0.144 C BRANCH 15 16 ATOM 16 C LIG 1 -6.722 0.195 -1.203 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -7.604 1.079 -0.570 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -8.933 0.713 -0.338 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -9.409 -0.537 -0.738 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -8.539 -1.422 -1.373 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -7.207 -1.057 -1.603 0.00 0.00 +0.009 A BRANCH 19 22 ATOM 22 O LIG 1 -10.726 -0.769 -0.450 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 -11.259 -2.021 -0.861 0.00 0.00 +0.277 C ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 2 15 ENDBRANCH 1 6 BRANCH 1 24 ATOM 24 S LIG 1 1.602 -0.454 0.946 0.00 0.00 +0.045 S ATOM 25 O LIG 1 2.076 -1.798 0.692 0.00 0.00 -0.157 OA ATOM 26 O LIG 1 1.308 0.473 -0.123 0.00 0.00 -0.157 OA BRANCH 24 27 ATOM 27 N LIG 1 2.767 0.305 1.940 0.00 0.00 -0.112 NA ATOM 28 H LIG 1 2.761 1.324 1.765 0.00 0.00 +0.171 HD BRANCH 27 29 ATOM 29 N LIG 1 4.186 -0.240 1.755 0.00 0.00 -0.228 N ATOM 30 H LIG 1 4.246 -1.235 1.521 0.00 0.00 +0.171 HD ATOM 31 C LIG 1 5.121 0.665 1.282 0.00 0.00 +0.262 C ATOM 32 O LIG 1 4.881 1.871 1.252 0.00 0.00 -0.269 OA BRANCH 31 33 ATOM 33 C LIG 1 6.426 0.132 0.809 0.00 0.00 +0.075 A ATOM 34 C LIG 1 6.706 -1.232 0.758 0.00 0.00 +0.154 A ATOM 35 F LIG 1 5.779 -2.130 1.132 0.00 0.00 -0.203 F ATOM 36 C LIG 1 7.949 -1.679 0.314 0.00 0.00 +0.077 A ATOM 37 CL LIG 1 8.296 -3.367 0.253 0.00 0.00 -0.081 Cl ATOM 38 C LIG 1 8.931 -0.769 -0.082 0.00 0.00 +0.033 A ATOM 39 C LIG 1 8.675 0.607 -0.040 0.00 0.00 +0.004 A ATOM 40 C LIG 1 7.415 1.044 0.406 0.00 0.00 +0.026 A BRANCH 39 41 ATOM 41 C LIG 1 9.671 1.591 -0.439 0.00 0.00 +0.089 A ATOM 42 N LIG 1 9.429 2.947 -0.416 0.00 0.00 -0.236 NA ATOM 43 C LIG 1 10.538 3.514 -0.836 0.00 0.00 +0.199 A ATOM 44 N LIG 1 11.489 2.582 -1.127 0.00 0.00 -0.339 N ATOM 45 C LIG 1 12.818 2.860 -1.608 0.00 0.00 +0.150 C ATOM 46 C LIG 1 10.955 1.346 -0.880 0.00 0.00 +0.115 A ENDBRANCH 39 41 ENDBRANCH 31 33 ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 12