REMARK Name = BDB021064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.056 -4.866 1.450 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -3.500 -3.620 0.978 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.601 -3.381 1.368 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -4.329 -2.539 0.804 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.692 -1.384 0.367 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.471 -1.451 -0.438 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.859 -0.105 -0.610 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.491 1.065 -0.247 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -1.654 2.113 -0.532 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.529 1.668 -1.054 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.792 1.077 0.388 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.646 0.304 -1.125 0.00 0.00 +0.097 A ATOM 13 C LIG 1 -4.544 -0.220 0.122 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -5.535 -2.596 1.027 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.410 -0.547 -1.641 0.00 0.00 +0.046 A ATOM 16 C LIG 1 1.727 -0.500 -1.103 0.00 0.00 +0.012 A ATOM 17 C LIG 1 2.724 -1.346 -1.639 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.022 -1.316 -1.107 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.315 -0.460 -0.050 0.00 0.00 +0.080 A ATOM 20 N LIG 1 3.385 0.355 0.487 0.00 0.00 -0.254 NA ATOM 21 C LIG 1 2.409 -2.212 -2.699 0.00 0.00 +0.011 A ATOM 22 C LIG 1 1.121 -2.247 -3.228 0.00 0.00 +0.039 A ATOM 23 C LIG 1 2.137 0.325 -0.044 0.00 0.00 +0.120 A ATOM 24 C LIG 1 0.137 -1.419 -2.701 0.00 0.00 +0.133 A ATOM 25 F LIG 1 -1.089 -1.480 -3.242 0.00 0.00 -0.205 F BRANCH 19 26 ATOM 26 C LIG 1 5.656 -0.387 0.540 0.00 0.00 +0.057 A ATOM 27 S LIG 1 5.916 0.256 2.117 0.00 0.00 -0.071 S ATOM 28 C LIG 1 7.598 -0.047 1.972 0.00 0.00 +0.076 A ATOM 29 C LIG 1 8.516 0.307 3.088 0.00 0.00 +0.073 C ATOM 30 N LIG 1 7.981 -0.596 0.841 0.00 0.00 -0.252 NA ATOM 31 C LIG 1 6.880 -0.780 0.026 0.00 0.00 +0.128 A ENDBRANCH 19 26 ENDBRANCH 12 15 BRANCH 9 32 ATOM 32 C LIG 1 -1.859 3.649 -0.337 0.00 0.00 +0.066 C ATOM 33 C LIG 1 -2.500 4.143 0.969 0.00 0.00 +0.086 C ATOM 34 C LIG 1 -3.259 5.191 0.123 0.00 0.00 +0.250 C ATOM 35 F LIG 1 -4.551 5.386 0.467 0.00 0.00 -0.206 F ATOM 36 F LIG 1 -2.681 6.412 0.059 0.00 0.00 -0.206 F ATOM 37 C LIG 1 -3.029 4.284 -1.106 0.00 0.00 +0.086 C ENDBRANCH 9 32 TORSDOF 3