REMARK Name = BDB037666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.281 -1.524 1.699 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.153 -0.650 1.030 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.771 0.170 -0.018 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.914 0.931 -0.388 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.953 0.570 0.380 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.623 0.183 -0.561 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.560 -0.165 0.621 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.500 -0.411 1.193 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.086 -1.444 1.352 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.914 -2.303 1.683 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.988 1.956 -1.459 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.164 2.672 -1.649 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.402 2.586 -0.931 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.445 3.346 -1.709 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.777 3.873 -2.954 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.603 1.870 -1.470 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.259 3.689 -2.710 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.023 2.170 -2.196 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -2.644 4.966 -2.289 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.192 5.986 -1.964 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.459 -0.960 2.151 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.889 -1.097 1.585 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.766 0.043 2.074 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.896 0.042 3.496 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.732 -0.350 4.221 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.442 -0.138 3.448 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.968 -0.344 0.256 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.386 -1.214 0.567 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.780 0.725 -0.043 0.00 0.00 +0.253 C ATOM 30 O LIG 1 3.324 1.865 -0.084 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.175 0.400 -0.265 0.00 0.00 +0.098 A ATOM 32 C LIG 1 5.798 -0.750 -0.734 0.00 0.00 +0.060 A ATOM 33 C LIG 1 5.167 -2.015 -1.202 0.00 0.00 +0.067 C ATOM 34 N LIG 1 7.185 -0.680 -0.786 0.00 0.00 -0.229 NA ATOM 35 C LIG 1 7.583 0.503 -0.404 0.00 0.00 +0.165 A ATOM 36 S LIG 1 6.369 1.602 0.050 0.00 0.00 -0.047 S BRANCH 35 37 ATOM 37 N LIG 1 8.848 0.999 -0.312 0.00 0.00 -0.265 N ATOM 38 H LIG 1 8.955 1.951 0.006 0.00 0.00 +0.157 HD ATOM 39 C LIG 1 9.999 0.339 -0.612 0.00 0.00 +0.216 C ATOM 40 O LIG 1 11.074 0.928 -0.474 0.00 0.00 -0.276 OA ATOM 41 C LIG 1 9.961 -1.085 -1.102 0.00 0.00 +0.109 C ENDBRANCH 35 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 42 ATOM 42 C LIG 1 0.899 -0.698 -1.774 0.00 0.00 -0.001 C ATOM 43 C LIG 1 0.452 -2.139 -1.871 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -0.164 -1.104 -2.770 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 -1.109 -3.852 1.800 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.653 -2.626 2.577 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8