REMARK Name = BDB017351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.558 -0.965 0.314 0.00 0.00 -0.314 N ATOM 2 H LIG 1 -1.765 -1.897 -0.043 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.483 -0.656 1.350 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -3.811 -0.267 1.067 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -4.667 -0.157 2.174 0.00 0.00 +0.143 A ATOM 6 N LIG 1 -6.003 0.169 1.990 0.00 0.00 -0.307 N ATOM 7 H LIG 1 -6.581 0.210 2.816 0.00 0.00 +0.170 HD ATOM 8 C LIG 1 -6.585 0.386 0.783 0.00 0.00 +0.255 A ATOM 9 C LIG 1 -5.690 0.327 -0.404 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -6.359 0.622 -1.721 0.00 0.00 +0.122 C ATOM 11 N LIG 1 -5.540 0.294 -2.900 0.00 0.00 -0.312 NA ATOM 12 H LIG 1 -5.522 -0.720 -3.003 0.00 0.00 +0.122 HD ATOM 13 C LIG 1 -4.176 0.787 -2.710 0.00 0.00 +0.086 C ATOM 14 C LIG 1 -3.491 0.124 -1.503 0.00 0.00 +0.051 C ATOM 15 O LIG 1 -7.782 0.633 0.679 0.00 0.00 -0.268 OA ATOM 16 N LIG 1 -4.317 -0.373 3.460 0.00 0.00 -0.237 NA ATOM 17 C LIG 1 -3.047 -0.745 3.686 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -4.373 0.049 -0.277 0.00 0.00 -0.024 A ATOM 19 C LIG 1 -2.116 -0.914 2.681 0.00 0.00 +0.043 A ENDBRANCH 1 3 BRANCH 1 23 ATOM 20 C LIG 1 2.616 -0.204 0.168 0.00 0.00 +0.034 A ATOM 21 C LIG 1 2.060 -1.292 -0.504 0.00 0.00 +0.025 A ATOM 22 C LIG 1 0.682 -1.540 -0.440 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -0.164 -0.724 0.317 0.00 0.00 +0.031 A ATOM 24 C LIG 1 0.393 0.389 0.955 0.00 0.00 +0.025 A ATOM 25 C LIG 1 1.768 0.641 0.891 0.00 0.00 +0.025 A BRANCH 20 28 ATOM 26 O LIG 1 4.921 -1.715 -0.957 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 5.011 -0.616 -0.426 0.00 0.00 +0.248 C ATOM 28 N LIG 1 3.989 0.119 0.148 0.00 0.00 -0.282 N ATOM 29 H LIG 1 4.249 0.943 0.673 0.00 0.00 +0.155 HD BRANCH 27 30 ATOM 30 C LIG 1 6.361 0.007 -0.335 0.00 0.00 +0.040 A ATOM 31 C LIG 1 7.469 -0.832 -0.160 0.00 0.00 +0.054 A ATOM 32 C LIG 1 8.742 -0.278 -0.079 0.00 0.00 +0.159 A ATOM 33 F LIG 1 9.798 -1.083 0.101 0.00 0.00 -0.202 F ATOM 34 C LIG 1 8.921 1.096 -0.182 0.00 0.00 +0.158 A ATOM 35 F LIG 1 10.150 1.625 -0.104 0.00 0.00 -0.202 F ATOM 36 C LIG 1 7.830 1.938 -0.375 0.00 0.00 +0.042 A ATOM 37 C LIG 1 6.544 1.395 -0.457 0.00 0.00 +0.016 A ENDBRANCH 27 30 ENDBRANCH 20 28 ENDBRANCH 1 23 TORSDOF 4