REMARK Name = BDB014602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.117 -1.022 -1.989 0.00 0.00 +0.324 C ENDROOT BRANCH 1 3 ATOM 2 O LIG 1 -0.609 0.853 -0.600 0.00 0.00 -0.272 OA ATOM 3 C LIG 1 -0.864 -0.233 -1.110 0.00 0.00 +0.251 C ATOM 4 N LIG 1 -2.076 -0.874 -0.940 0.00 0.00 -0.310 N ATOM 5 H LIG 1 -2.147 -1.863 -1.152 0.00 0.00 +0.149 HD BRANCH 4 6 ATOM 6 C LIG 1 -3.076 -0.374 -0.007 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 -4.444 -1.007 -0.293 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -4.280 -2.441 -0.317 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -5.156 -2.825 -0.498 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -5.499 -0.629 0.770 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 -5.745 0.812 0.936 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -6.660 1.073 2.067 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -8.122 0.804 1.774 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -8.609 0.815 0.454 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -9.972 0.599 0.213 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -10.851 0.395 1.275 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -10.376 0.400 2.585 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.659 0.998 -0.705 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -9.019 0.608 2.834 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -6.271 1.485 -0.264 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 O LIG 1 1.325 -0.367 -2.341 0.00 0.00 -0.483 OA BRANCH 21 22 ATOM 22 C LIG 1 2.377 -0.458 -1.474 0.00 0.00 +0.122 A ATOM 23 C LIG 1 3.623 -0.160 -2.034 0.00 0.00 +0.058 A ATOM 24 C LIG 1 4.787 -0.218 -1.258 0.00 0.00 +0.040 A ATOM 25 C LIG 1 4.697 -0.541 0.101 0.00 0.00 +0.013 A ATOM 26 C LIG 1 3.452 -0.822 0.666 0.00 0.00 +0.004 A ATOM 27 C LIG 1 2.296 -0.784 -0.120 0.00 0.00 +0.046 A BRANCH 24 28 ATOM 28 C LIG 1 6.091 0.092 -1.908 0.00 0.00 +0.244 C ATOM 29 N LIG 1 7.207 -0.497 -1.345 0.00 0.00 -0.310 N ATOM 30 H LIG 1 7.059 -1.302 -0.753 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 6.134 0.798 -2.909 0.00 0.00 -0.270 OA BRANCH 29 32 ATOM 32 C LIG 1 8.502 -0.367 -1.993 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 C LIG 1 9.674 -0.829 -1.108 0.00 0.00 +0.099 C BRANCH 33 34 ATOM 34 N LIG 1 10.154 0.132 -0.103 0.00 0.00 -0.312 NA ATOM 35 H LIG 1 10.960 -0.278 0.373 0.00 0.00 +0.122 HD BRANCH 34 36 ATOM 36 C LIG 1 9.136 0.493 0.896 0.00 0.00 +0.108 C BRANCH 36 37 ATOM 37 C LIG 1 9.782 1.348 1.996 0.00 0.00 +0.171 C BRANCH 37 38 ATOM 38 O LIG 1 10.448 2.468 1.418 0.00 0.00 -0.394 OA ATOM 39 H LIG 1 10.707 2.177 0.519 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 15