REMARK Name = BDB057626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.442 -2.345 -2.206 0.00 0.00 +0.108 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.409 -3.384 -1.640 0.00 0.00 -0.027 A ATOM 3 C LIG 1 -4.773 -3.307 -1.987 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -5.697 -4.243 -1.514 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -5.267 -5.279 -0.693 0.00 0.00 +0.041 A ATOM 6 CL LIG 1 -6.398 -6.434 -0.106 0.00 0.00 -0.084 Cl ATOM 7 C LIG 1 -3.923 -5.387 -0.346 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -2.999 -4.449 -0.820 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 N LIG 1 -2.990 -0.975 -2.092 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -2.653 -0.420 -2.884 0.00 0.00 +0.147 HD BRANCH 9 11 ATOM 11 C LIG 1 -2.992 -0.229 -0.914 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -3.137 -0.782 0.363 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -3.171 0.023 1.506 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.096 1.408 1.376 0.00 0.00 +0.105 A ATOM 15 C LIG 1 -2.985 1.993 0.117 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -2.955 1.173 -1.015 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 S LIG 1 -3.128 2.420 2.830 0.00 0.00 +0.056 S ATOM 18 O LIG 1 -2.521 1.678 3.910 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 -2.712 3.756 2.471 0.00 0.00 -0.153 OA BRANCH 17 20 ATOM 20 N LIG 1 -4.781 2.528 3.132 0.00 0.00 -0.204 NA ATOM 21 H LIG 1 -5.341 1.913 2.541 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 -5.066 3.504 3.040 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 1 23 ATOM 23 C LIG 1 -0.986 -2.414 -1.714 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -0.100 -1.411 -2.428 0.00 0.00 +0.136 C ATOM 25 O LIG 1 -0.376 -0.966 -3.544 0.00 0.00 -0.297 OA BRANCH 24 26 ATOM 26 C LIG 1 1.159 -0.981 -1.712 0.00 0.00 +0.079 C BRANCH 26 27 ATOM 27 C LIG 1 0.870 0.218 -0.817 0.00 0.00 +0.042 C BRANCH 27 33 ATOM 28 C LIG 1 6.523 2.742 1.350 0.00 0.00 +0.121 A ATOM 29 C LIG 1 5.612 1.867 1.951 0.00 0.00 +0.054 A ATOM 30 C LIG 1 4.445 1.458 1.286 0.00 0.00 -0.014 A ATOM 31 C LIG 1 4.189 1.939 -0.016 0.00 0.00 -0.017 A ATOM 32 C LIG 1 3.020 1.534 -0.682 0.00 0.00 +0.012 A ATOM 33 C LIG 1 2.104 0.663 -0.076 0.00 0.00 -0.046 A ATOM 34 C LIG 1 2.367 0.191 1.214 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.111 2.812 -0.614 0.00 0.00 +0.012 A ATOM 36 C LIG 1 3.525 0.586 1.887 0.00 0.00 +0.009 A ATOM 37 C LIG 1 6.270 3.209 0.063 0.00 0.00 +0.046 A BRANCH 28 39 ATOM 38 C LIG 1 8.507 4.026 1.599 0.00 0.00 +0.277 C ATOM 39 O LIG 1 7.609 3.054 2.120 0.00 0.00 -0.495 OA ENDBRANCH 28 39 ENDBRANCH 27 33 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11