REMARK Name = BDB040758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.966 -2.419 1.399 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -1.692 -2.206 0.056 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -2.630 -1.384 0.777 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -2.310 -2.009 2.032 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.903 -0.969 0.337 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.903 -0.622 1.251 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -6.157 -0.202 0.806 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -7.083 0.125 1.720 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -6.460 -0.105 -0.552 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.452 -0.436 -1.455 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -5.680 -0.340 -2.773 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.192 -0.857 -1.027 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -7.821 0.342 -1.038 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -8.949 -0.534 -0.495 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -8.831 -1.740 -0.288 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -10.166 0.081 -0.314 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -10.912 -0.513 0.021 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -10.525 1.361 -0.651 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -11.688 1.741 -0.551 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -9.437 2.236 -1.222 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -8.070 1.817 -0.705 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 1.396 -1.677 1.138 0.00 0.00 +0.401 C ATOM 23 N LIG 1 0.151 -1.480 1.652 0.00 0.00 -0.275 N ATOM 24 H LIG 1 -0.020 -0.553 2.019 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 1.755 -2.665 0.517 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 2.171 -0.597 1.405 0.00 0.00 -0.444 OA BRANCH 26 32 ATOM 27 C LIG 1 6.514 2.573 -0.105 0.00 0.00 +0.140 C ATOM 28 N LIG 1 6.986 1.203 -0.305 0.00 0.00 -0.258 N ATOM 29 C LIG 1 6.091 0.236 -0.796 0.00 0.00 +0.309 C ATOM 30 N LIG 1 4.778 0.381 -0.372 0.00 0.00 -0.278 N ATOM 31 C LIG 1 4.359 0.590 1.017 0.00 0.00 +0.155 C ATOM 32 C LIG 1 3.524 -0.694 0.900 0.00 0.00 +0.213 C ATOM 33 C LIG 1 3.720 -0.604 -0.622 0.00 0.00 +0.155 C ATOM 34 O LIG 1 6.401 -0.687 -1.548 0.00 0.00 -0.252 OA BRANCH 28 35 ATOM 35 C LIG 1 8.401 0.944 -0.173 0.00 0.00 +0.038 A ATOM 36 C LIG 1 8.926 -0.358 -0.264 0.00 0.00 +0.026 A ATOM 37 C LIG 1 10.295 -0.611 -0.111 0.00 0.00 +0.040 A ATOM 38 C LIG 1 11.161 0.438 0.150 0.00 0.00 +0.124 A ATOM 39 F LIG 1 12.470 0.199 0.301 0.00 0.00 -0.205 F ATOM 40 C LIG 1 10.681 1.732 0.268 0.00 0.00 +0.040 A ATOM 41 C LIG 1 9.311 1.981 0.113 0.00 0.00 +0.026 A ENDBRANCH 28 35 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6