REMARK Name = BDB001440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.138 -0.007 -1.327 0.00 0.00 -0.267 N ATOM 2 C LIG 1 0.533 0.746 -2.390 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.842 0.688 -2.715 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -1.363 1.469 -3.765 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -0.534 2.315 -4.493 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.822 2.379 -4.198 0.00 0.00 +0.016 A ATOM 7 I LIG 1 -1.316 3.468 -6.032 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -1.804 -0.278 -2.111 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -2.568 -0.848 -2.884 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.782 -0.490 -0.737 0.00 0.00 -0.275 N ATOM 11 C LIG 1 -0.885 0.323 0.094 0.00 0.00 +0.194 C ATOM 12 C LIG 1 1.348 1.597 -3.163 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.492 -0.329 -0.118 0.00 0.00 +0.245 C ATOM 14 O LIG 1 1.008 -1.104 0.690 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -1.385 0.612 1.507 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -0.833 0.074 2.680 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.364 0.392 3.936 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.454 1.251 4.038 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.109 1.625 5.583 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.019 1.800 2.894 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.487 1.484 1.641 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 10 22 ATOM 22 C LIG 1 -2.444 -1.671 -0.129 0.00 0.00 +0.105 C ATOM 23 C LIG 1 -2.332 -2.966 -0.946 0.00 0.00 +0.033 C BRANCH 22 24 ATOM 24 C LIG 1 -3.881 -1.399 0.298 0.00 0.00 -0.027 A ATOM 25 C LIG 1 -4.870 -1.006 -0.615 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -6.178 -0.754 -0.192 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -6.513 -0.897 1.151 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -8.120 -0.578 1.673 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -5.552 -1.299 2.074 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.246 -1.554 1.648 0.00 0.00 +0.007 A ENDBRANCH 22 24 ENDBRANCH 10 22 BRANCH 1 31 ATOM 31 C LIG 1 2.511 -0.504 -1.494 0.00 0.00 +0.142 C BRANCH 31 32 ATOM 32 C LIG 1 3.537 0.259 -0.648 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 O LIG 1 4.849 -0.132 -1.056 0.00 0.00 -0.376 OA BRANCH 33 34 ATOM 34 C LIG 1 5.882 0.508 -0.304 0.00 0.00 +0.188 C BRANCH 34 35 ATOM 35 C LIG 1 6.144 -0.190 1.033 0.00 0.00 +0.187 C BRANCH 35 37 ATOM 36 C LIG 1 8.481 0.046 1.385 0.00 0.00 +0.194 C ATOM 37 O LIG 1 7.178 0.458 1.775 0.00 0.00 -0.381 OA ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 9