REMARK Name = BDB036351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.902 1.093 0.900 0.00 0.00 -0.038 A ATOM 2 C LIG 1 0.750 2.459 1.189 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.384 3.186 0.756 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.376 2.513 0.034 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -2.643 3.608 -0.411 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.898 4.928 0.360 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.276 1.129 -0.262 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.705 4.574 0.940 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -0.104 0.461 0.168 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.170 0.378 1.373 0.00 0.00 +0.061 C BRANCH 10 11 ATOM 11 C LIG 1 3.365 0.707 0.471 0.00 0.00 -0.019 A ATOM 12 C LIG 1 4.527 1.345 0.953 0.00 0.00 +0.069 A ATOM 13 CL LIG 1 4.723 1.815 2.603 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 5.570 1.585 0.068 0.00 0.00 +0.084 A ATOM 15 N LIG 1 6.814 2.224 0.305 0.00 0.00 -0.261 N ATOM 16 H LIG 1 7.244 1.867 1.158 0.00 0.00 +0.168 HD ATOM 17 N LIG 1 7.593 2.058 -0.892 0.00 0.00 -0.161 NA ATOM 18 H LIG 1 7.962 2.976 -1.169 0.00 0.00 +0.168 HD ATOM 19 N LIG 1 6.687 1.610 -1.922 0.00 0.00 -0.252 N ATOM 20 C LIG 1 7.196 0.709 -2.946 0.00 0.00 +0.151 C ATOM 21 C LIG 1 5.495 1.231 -1.282 0.00 0.00 +0.069 A ATOM 22 C LIG 1 4.371 0.609 -1.782 0.00 0.00 +0.027 A ATOM 23 C LIG 1 3.312 0.348 -0.904 0.00 0.00 +0.007 A ENDBRANCH 10 11 BRANCH 10 24 ATOM 24 C LIG 1 2.006 -1.142 1.555 0.00 0.00 +0.133 C BRANCH 24 25 ATOM 25 C LIG 1 3.140 -1.696 2.376 0.00 0.00 +0.308 C ATOM 26 O LIG 1 3.213 -1.599 3.593 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 4.065 -2.288 1.572 0.00 0.00 -0.465 OA BRANCH 27 29 ATOM 28 C LIG 1 4.998 -4.198 2.733 0.00 0.00 +0.048 C ATOM 29 C LIG 1 5.237 -2.787 2.231 0.00 0.00 +0.229 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 10 24 ENDBRANCH 1 10 BRANCH 7 30 ATOM 30 C LIG 1 -2.313 0.358 -1.066 0.00 0.00 +0.121 C BRANCH 30 31 ATOM 31 N LIG 1 -2.618 -0.976 -0.520 0.00 0.00 -0.286 NA ATOM 32 C LIG 1 -3.284 -1.836 -1.521 0.00 0.00 +0.106 C ATOM 33 C LIG 1 -3.282 -3.321 -1.123 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -4.668 -1.390 -1.957 0.00 0.00 +0.100 A ATOM 35 C LIG 1 -5.735 -1.301 -1.066 0.00 0.00 +0.144 A ATOM 36 C LIG 1 -7.006 -1.028 -1.569 0.00 0.00 +0.049 A ATOM 37 C LIG 1 -7.174 -0.783 -2.926 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -6.057 -0.840 -3.738 0.00 0.00 +0.111 A ATOM 39 O LIG 1 -5.644 -1.521 0.277 0.00 0.00 -0.486 OA ATOM 40 C LIG 1 -4.754 -0.635 0.981 0.00 0.00 +0.187 C ATOM 41 N LIG 1 -4.819 -1.141 -3.290 0.00 0.00 -0.255 NA ATOM 42 C LIG 1 -3.256 -0.988 0.803 0.00 0.00 +0.130 C BRANCH 40 43 ATOM 43 C LIG 1 -5.101 0.857 0.836 0.00 0.00 +0.042 C ATOM 44 C LIG 1 -6.461 1.195 1.438 0.00 0.00 +0.007 C ENDBRANCH 40 43 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 9