REMARK Name = BDB042121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.236 1.990 -0.006 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.153 1.259 0.438 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -1.212 1.447 -0.059 0.00 0.00 +0.116 C ATOM 4 C LIG 1 -1.504 0.010 0.439 0.00 0.00 +0.005 C ATOM 5 C LIG 1 -2.221 -0.895 -0.564 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -3.709 -0.534 -0.609 0.00 0.00 +0.086 C ATOM 7 N LIG 1 -4.304 -0.674 0.726 0.00 0.00 -0.292 NA ATOM 8 C LIG 1 -3.670 0.234 1.690 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -2.175 -0.074 1.816 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.027 -0.200 0.482 0.00 0.00 +0.116 C ATOM 11 O LIG 1 1.129 3.017 -0.672 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 N LIG 1 7.130 0.703 -0.142 0.00 0.00 -0.282 N ATOM 13 C LIG 1 6.544 0.253 1.032 0.00 0.00 +0.248 C ATOM 14 O LIG 1 7.057 -0.355 1.951 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 5.127 0.627 0.970 0.00 0.00 +0.042 A ATOM 16 C LIG 1 4.888 1.210 -0.273 0.00 0.00 -0.017 A ATOM 17 C LIG 1 3.619 1.656 -0.601 0.00 0.00 +0.019 A ATOM 18 C LIG 1 2.592 1.494 0.344 0.00 0.00 +0.037 A ATOM 19 C LIG 1 2.857 0.918 1.607 0.00 0.00 +0.014 A ATOM 20 C LIG 1 4.141 0.468 1.926 0.00 0.00 +0.014 A ATOM 21 C LIG 1 6.143 1.228 -1.077 0.00 0.00 +0.144 C BRANCH 12 28 ATOM 22 O LIG 1 11.980 -1.842 -0.732 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 10.936 -1.207 -0.617 0.00 0.00 +0.219 C ATOM 24 N LIG 1 9.738 -1.739 -1.022 0.00 0.00 -0.255 N ATOM 25 H LIG 1 9.771 -2.683 -1.382 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 8.512 -1.115 -1.084 0.00 0.00 +0.240 C ATOM 27 O LIG 1 7.554 -1.679 -1.611 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 8.471 0.337 -0.584 0.00 0.00 +0.163 C ATOM 29 C LIG 1 9.553 0.573 0.470 0.00 0.00 +0.041 C ATOM 30 C LIG 1 10.911 0.217 -0.114 0.00 0.00 +0.098 C ENDBRANCH 12 28 ENDBRANCH 1 18 BRANCH 7 31 ATOM 31 C LIG 1 -5.793 -0.594 0.756 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 C LIG 1 -6.356 0.702 0.151 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -6.662 1.789 0.988 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -7.167 2.979 0.461 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.375 3.102 -0.911 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.080 2.036 -1.757 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.574 0.845 -1.231 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -6.492 -1.887 0.283 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -5.798 -3.104 0.158 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.454 -4.278 -0.223 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.824 -4.266 -0.464 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -8.541 -3.084 -0.312 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.885 -1.910 0.070 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 7 31 TORSDOF 5