REMARK Name = BDB030613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.021 -0.201 -1.456 0.00 0.00 +0.266 C ATOM 2 N LIG 1 1.243 -0.379 -0.823 0.00 0.00 -0.296 N ATOM 3 C LIG 1 1.465 -0.552 0.606 0.00 0.00 +0.112 C ATOM 4 C LIG 1 2.950 -0.688 0.741 0.00 0.00 +0.022 C ATOM 5 C LIG 1 3.875 0.437 0.341 0.00 0.00 +0.068 C ATOM 6 C LIG 1 3.548 -0.677 -0.624 0.00 0.00 +0.022 C ATOM 7 C LIG 1 2.448 -0.536 -1.622 0.00 0.00 +0.112 C ATOM 8 O LIG 1 -0.042 -0.115 -2.685 0.00 0.00 -0.268 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 5.289 0.491 0.961 0.00 0.00 +0.152 A ATOM 10 N LIG 1 5.593 0.853 2.238 0.00 0.00 -0.242 N ATOM 11 H LIG 1 4.988 1.137 2.997 0.00 0.00 +0.192 HD ATOM 12 N LIG 1 6.918 0.788 2.425 0.00 0.00 -0.047 NA ATOM 13 N LIG 1 7.411 0.391 1.259 0.00 0.00 -0.023 NA ATOM 14 N LIG 1 6.408 0.204 0.336 0.00 0.00 -0.113 NA ENDBRANCH 5 9 BRANCH 1 17 ATOM 15 N LIG 1 -3.316 0.079 -0.070 0.00 0.00 -0.334 N ATOM 16 C LIG 1 -2.479 0.059 -1.148 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -1.202 -0.117 -0.639 0.00 0.00 +0.143 A ATOM 18 N LIG 1 -1.276 -0.199 0.744 0.00 0.00 -0.231 NA ATOM 19 C LIG 1 -2.548 -0.080 1.048 0.00 0.00 +0.200 A BRANCH 15 21 ATOM 20 C LIG 1 -5.487 -0.991 0.427 0.00 0.00 +0.030 C ATOM 21 C LIG 1 -4.764 0.240 -0.119 0.00 0.00 +0.082 C ATOM 22 C LIG 1 -5.214 1.514 0.595 0.00 0.00 +0.030 C ENDBRANCH 15 21 ENDBRANCH 1 17 TORSDOF 3