REMARK Name = BDB033215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.011 0.572 0.909 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.665 0.428 -0.493 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.818 0.643 -0.164 0.00 0.00 +0.004 C ATOM 4 C LIG 1 1.666 -0.618 -0.399 0.00 0.00 +0.025 C ATOM 5 C LIG 1 3.145 -0.238 -0.448 0.00 0.00 +0.085 C ATOM 6 N LIG 1 3.449 0.644 -1.586 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 2.328 1.520 -1.964 0.00 0.00 +0.085 C ATOM 8 C LIG 1 1.452 1.903 -0.773 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.356 0.858 1.283 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.966 -0.276 2.100 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -1.707 -0.494 1.546 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.097 -1.701 1.619 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.761 -2.681 2.248 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -2.956 -2.573 2.841 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -3.527 -1.356 2.752 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -3.665 0.904 2.146 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.306 1.217 -0.203 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -3.743 1.661 1.002 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.286 2.981 1.104 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.333 3.824 -0.007 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.847 3.350 -1.210 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.881 4.161 -2.275 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.334 2.054 -1.323 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.077 -0.476 0.263 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -4.855 -0.138 -0.358 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -4.187 -0.913 -1.040 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -7.137 -2.199 -1.224 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.466 -1.903 0.123 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -7.275 -2.490 1.276 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.018 0.568 0.757 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.348 0.611 0.007 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -7.224 0.540 2.272 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 4.704 1.402 -1.402 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 5.975 0.539 -1.188 0.00 0.00 +0.132 C ATOM 35 O LIG 1 6.252 -0.231 -2.360 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 7.254 -1.232 -2.143 0.00 0.00 +0.180 C ATOM 37 C LIG 1 8.483 -0.712 -1.369 0.00 0.00 +0.103 C ATOM 38 C LIG 1 8.510 0.817 -1.357 0.00 0.00 +0.025 C ATOM 39 C LIG 1 7.189 1.431 -0.888 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 8.476 -1.183 0.050 0.00 0.00 -0.175 NA ATOM 41 H LIG 1 7.551 -1.156 0.480 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 S LIG 1 9.165 -2.670 0.352 0.00 0.00 +0.092 S ATOM 43 O LIG 1 8.803 -3.592 -0.689 0.00 0.00 -0.142 OA ATOM 44 O LIG 1 8.988 -2.949 1.752 0.00 0.00 -0.142 OA BRANCH 42 45 ATOM 45 N LIG 1 10.757 -2.250 0.144 0.00 0.00 -0.193 NA ATOM 46 H LIG 1 11.057 -1.694 0.945 0.00 0.00 +0.145 HD ATOM 47 H LIG 1 11.321 -3.096 0.059 0.00 0.00 +0.145 HD ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11