REMARK Name = BDB023428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.119 -2.246 -0.657 0.00 0.00 +0.162 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.526 -3.852 -2.471 0.00 0.00 +0.401 C ATOM 3 N LIG 1 0.811 -3.486 -1.371 0.00 0.00 -0.270 N ATOM 4 H LIG 1 0.506 -4.278 -0.818 0.00 0.00 +0.153 HD ATOM 5 O LIG 1 2.277 -3.121 -3.098 0.00 0.00 -0.226 OA BRANCH 2 7 ATOM 6 C LIG 1 2.006 -5.656 -3.871 0.00 0.00 +0.282 C ATOM 7 O LIG 1 1.288 -5.157 -2.742 0.00 0.00 -0.454 OA ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 2.197 -2.613 0.382 0.00 0.00 +0.239 C ATOM 9 N LIG 1 3.183 -1.792 0.813 0.00 0.00 -0.263 N ATOM 10 H LIG 1 3.698 -2.180 1.593 0.00 0.00 +0.157 HD ATOM 11 O LIG 1 2.125 -3.717 0.950 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 C LIG 1 3.709 -0.602 0.398 0.00 0.00 +0.165 A ATOM 13 S LIG 1 3.281 0.200 -1.031 0.00 0.00 -0.060 S ATOM 14 C LIG 1 4.420 1.432 -0.691 0.00 0.00 +0.076 A ATOM 15 C LIG 1 5.078 1.146 0.489 0.00 0.00 +0.080 A ATOM 16 N LIG 1 4.656 -0.027 1.102 0.00 0.00 -0.225 NA BRANCH 15 17 ATOM 17 C LIG 1 6.121 1.973 1.091 0.00 0.00 +0.004 A ATOM 18 C LIG 1 6.481 1.757 2.425 0.00 0.00 +0.030 A ATOM 19 C LIG 1 7.471 2.546 2.986 0.00 0.00 +0.111 A ATOM 20 N LIG 1 8.119 3.522 2.318 0.00 0.00 -0.263 NA ATOM 21 C LIG 1 7.766 3.711 1.031 0.00 0.00 +0.111 A ATOM 22 C LIG 1 6.788 2.975 0.381 0.00 0.00 +0.030 A ENDBRANCH 15 17 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 23 ATOM 23 C LIG 1 -0.157 -1.746 0.039 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -0.037 -0.325 0.597 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -1.291 0.143 1.342 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 -2.517 0.294 0.441 0.00 0.00 +0.096 C BRANCH 26 27 ATOM 27 C LIG 1 -3.706 0.897 1.177 0.00 0.00 +0.217 C ATOM 28 N LIG 1 -4.793 1.040 0.340 0.00 0.00 -0.284 N ATOM 29 H LIG 1 -4.711 0.742 -0.629 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -3.655 1.202 2.363 0.00 0.00 -0.275 OA BRANCH 28 31 ATOM 31 C LIG 1 -6.081 1.522 0.650 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -6.997 1.564 -0.424 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -8.282 2.076 -0.215 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -8.681 2.469 1.062 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -7.787 2.387 2.128 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -6.486 1.920 1.923 0.00 0.00 +0.025 A BRANCH 32 37 ATOM 37 N LIG 1 -6.537 1.315 -1.747 0.00 0.00 -0.357 N ATOM 38 H LIG 1 -7.317 1.078 -2.359 0.00 0.00 +0.142 HD ATOM 39 H LIG 1 -6.100 2.167 -2.103 0.00 0.00 +0.142 HD ENDBRANCH 32 37 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 12