REMARK Name = BDB030126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.436 1.337 -0.452 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.429 1.394 -1.474 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 0.631 0.767 0.220 0.00 0.00 +0.262 C ATOM 4 O LIG 1 0.515 0.339 1.367 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.933 0.674 -0.492 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.112 1.130 -1.797 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.085 1.672 -2.472 0.00 0.00 -0.203 F ATOM 8 C LIG 1 3.357 1.025 -2.414 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 3.581 1.592 -4.026 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.435 0.461 -1.732 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.280 -0.009 -0.420 0.00 0.00 +0.004 A ATOM 12 C LIG 1 3.022 0.104 0.191 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 5.423 -0.593 0.264 0.00 0.00 +0.089 A ATOM 14 N LIG 1 6.681 -0.647 -0.296 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 7.444 -1.236 0.597 0.00 0.00 +0.199 A ATOM 16 N LIG 1 6.733 -1.568 1.711 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.250 -2.229 2.881 0.00 0.00 +0.150 C ATOM 18 C LIG 1 5.439 -1.165 1.520 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -1.821 1.076 0.168 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 -1.707 0.677 1.114 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.780 -0.024 -0.746 0.00 0.00 +0.075 S ATOM 22 O LIG 1 -2.301 0.029 -2.113 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 -2.790 -1.253 0.022 0.00 0.00 -0.152 OA BRANCH 21 25 ATOM 24 C LIG 1 -5.526 0.045 -0.248 0.00 0.00 +0.054 A ATOM 25 C LIG 1 -4.379 0.742 -0.679 0.00 0.00 +0.127 A ATOM 26 C LIG 1 -4.435 2.098 -1.057 0.00 0.00 +0.030 A ATOM 27 C LIG 1 -5.643 2.785 -1.023 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -6.793 2.118 -0.624 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -6.733 0.767 -0.257 0.00 0.00 +0.025 A BRANCH 24 31 ATOM 30 C LIG 1 -6.551 -1.930 0.843 0.00 0.00 +0.125 C ATOM 31 N LIG 1 -5.510 -1.326 0.031 0.00 0.00 -0.345 N ATOM 32 H LIG 1 -4.577 -1.677 0.278 0.00 0.00 +0.146 HD ENDBRANCH 24 31 ENDBRANCH 21 25 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6