REMARK Name = BDB056999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.474 -1.472 -1.360 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.559 -0.997 -2.228 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.823 -0.601 -1.849 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -3.551 0.018 -2.632 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.076 -0.793 -3.583 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.029 -1.837 -3.703 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.669 -1.851 -2.318 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.761 -0.811 0.646 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.910 -1.801 0.783 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.026 -0.354 -0.423 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.183 0.838 -0.640 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.287 0.084 1.652 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.547 0.564 1.060 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.633 1.298 0.294 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.258 1.145 0.493 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.772 0.262 1.466 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.685 -0.476 2.228 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.061 -0.323 2.029 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.335 3.238 1.361 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.776 1.875 0.962 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.984 0.738 0.854 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.957 -0.597 0.374 0.00 0.00 -0.075 S ATOM 23 C LIG 1 9.327 0.428 0.345 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.119 1.685 0.665 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.518 -3.132 -3.969 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.406 -3.167 -3.570 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.288 -0.883 -0.397 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -4.615 -1.704 -0.309 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -5.843 -0.944 -0.843 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -4.464 -3.021 -1.098 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -4.890 -2.070 1.167 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.394 0.423 0.252 0.00 0.00 -0.301 N ATOM 33 H LIG 1 -3.756 1.176 -0.323 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -2.742 0.711 1.435 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -2.131 -0.155 2.063 0.00 0.00 -0.272 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.853 2.168 1.928 0.00 0.00 +0.181 C ATOM 37 F LIG 1 -2.228 2.321 3.141 0.00 0.00 -0.233 F ATOM 38 C LIG 1 -2.171 3.128 0.961 0.00 0.00 +0.057 C ATOM 39 C LIG 1 -4.316 2.547 2.142 0.00 0.00 +0.057 C ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9