REMARK Name = BDB030336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.622 2.460 -0.604 0.00 0.00 +0.061 A ATOM 2 C LIG 1 3.788 1.657 -0.520 0.00 0.00 +0.082 A ATOM 3 C LIG 1 3.822 0.494 -1.308 0.00 0.00 +0.180 A ATOM 4 F LIG 1 4.911 -0.291 -1.321 0.00 0.00 -0.200 F ATOM 5 C LIG 1 2.757 0.139 -2.135 0.00 0.00 +0.164 A ATOM 6 F LIG 1 2.838 -0.984 -2.866 0.00 0.00 -0.202 F ATOM 7 C LIG 1 1.612 0.930 -2.220 0.00 0.00 -0.004 A ATOM 8 C LIG 1 1.556 2.100 -1.453 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 1.282 4.151 0.555 0.00 0.00 -0.325 N ATOM 10 H LIG 1 1.254 4.947 1.182 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 0.461 3.564 0.520 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 2.527 3.719 0.190 0.00 0.00 +0.243 C ATOM 13 O LIG 1 3.528 4.340 0.529 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 4.831 2.006 0.367 0.00 0.00 -0.309 N ATOM 15 H LIG 1 4.862 3.012 0.581 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 5.710 1.256 1.172 0.00 0.00 +0.067 A ATOM 17 C LIG 1 6.843 1.892 1.711 0.00 0.00 +0.145 A ATOM 18 F LIG 1 7.038 3.200 1.476 0.00 0.00 -0.204 F ATOM 19 C LIG 1 7.778 1.214 2.491 0.00 0.00 +0.054 A ATOM 20 C LIG 1 7.592 -0.140 2.743 0.00 0.00 +0.016 A ATOM 21 I LIG 1 8.969 -1.178 3.900 0.00 0.00 -0.044 I ATOM 22 C LIG 1 6.482 -0.804 2.220 0.00 0.00 +0.016 A ATOM 23 C LIG 1 5.551 -0.107 1.437 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 0.457 0.518 -3.098 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 -0.460 -0.477 -2.438 0.00 0.00 -0.003 A ATOM 26 C LIG 1 -1.439 -0.063 -1.537 0.00 0.00 +0.168 A ATOM 27 F LIG 1 -1.575 1.237 -1.234 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -2.254 -1.018 -0.935 0.00 0.00 +0.175 A ATOM 29 N LIG 1 -2.156 -2.340 -1.167 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 -1.200 -2.727 -2.040 0.00 0.00 +0.113 A ATOM 31 C LIG 1 -0.341 -1.849 -2.688 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 -3.313 -0.659 -0.059 0.00 0.00 -0.187 N ATOM 33 H LIG 1 -3.050 0.130 0.526 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 -4.687 -0.185 -0.890 0.00 0.00 +0.111 S ATOM 35 O LIG 1 -5.044 -1.126 -1.921 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 -4.572 1.230 -1.151 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 -5.809 -0.344 0.350 0.00 0.00 -0.171 NA ATOM 38 H LIG 1 -6.640 0.179 0.067 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 -6.128 -1.609 0.979 0.00 0.00 +0.042 C ATOM 40 C LIG 1 -7.083 -1.830 2.188 0.00 0.00 +0.027 C ATOM 41 C LIG 1 -6.598 -3.282 1.839 0.00 0.00 -0.006 C ATOM 42 C LIG 1 -6.820 -2.849 0.345 0.00 0.00 +0.027 C ATOM 43 C LIG 1 -5.181 -2.623 1.680 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 9