REMARK Name = BDB002326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.952 -0.657 -0.718 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.592 -0.537 -2.046 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.390 -1.452 -2.659 0.00 0.00 +0.162 C ATOM 4 C LIG 1 0.053 -1.385 -4.150 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.407 0.059 -4.326 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -1.196 0.323 -3.053 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.317 -1.415 0.021 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.849 -1.012 -2.374 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.147 -0.912 -1.038 0.00 0.00 -0.303 N ATOM 10 H LIG 1 1.419 -1.160 -0.369 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 2.677 -0.815 -3.260 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.428 -0.466 -0.520 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 C LIG 1 3.800 -1.358 0.663 0.00 0.00 -0.023 A ATOM 14 C LIG 1 4.973 -2.130 0.623 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.327 -2.943 1.702 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.512 -3.001 2.831 0.00 0.00 +0.000 A ATOM 17 C LIG 1 3.341 -2.247 2.884 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.987 -1.429 1.809 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 3.447 1.038 -0.202 0.00 0.00 -0.023 A ATOM 20 C LIG 1 4.421 1.574 0.661 0.00 0.00 +0.006 A ATOM 21 C LIG 1 4.490 2.947 0.914 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.597 3.816 0.297 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.644 3.315 -0.583 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.573 1.942 -0.834 0.00 0.00 +0.006 A ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -2.105 0.230 -0.180 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 -3.330 -0.624 0.251 0.00 0.00 +0.018 C ATOM 27 C LIG 1 -3.854 -1.476 -0.930 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -5.293 -1.924 -0.707 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -6.245 -0.731 -0.633 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -5.575 0.542 -0.116 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -4.459 0.231 0.875 0.00 0.00 +0.006 C ENDBRANCH 25 26 BRANCH 25 33 ATOM 32 C LIG 1 -1.308 0.766 2.160 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -1.557 1.127 0.850 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -1.129 1.980 0.518 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -1.598 -0.327 2.639 0.00 0.00 -0.274 OA BRANCH 32 37 ATOM 36 C LIG 1 0.666 2.336 2.541 0.00 0.00 +0.033 C ATOM 37 C LIG 1 -0.705 1.896 3.033 0.00 0.00 +0.135 C BRANCH 37 38 ATOM 38 N LIG 1 -0.595 1.435 4.434 0.00 0.00 -0.320 NA ATOM 39 H LIG 1 -1.479 0.971 4.666 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 0.075 0.661 4.453 0.00 0.00 +0.119 HD ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 25 33 ENDBRANCH 1 25 TORSDOF 9