2104083
  -OEChem-06192423173D

 29 29  0     0  0  0  0  0  0999 V2000
    5.9255   -0.1570   -0.7574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -0.6592   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.4631   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    0.4080    0.3654 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.5252    0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -0.2824   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -0.4442    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.1971   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -1.3938    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.7482   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -1.4747    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    0.6674   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887    0.5449    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    0.9400    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    0.4018    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -0.0398    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -2.2022    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.6190   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800   -2.3467    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    1.5050   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -1.3666    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    1.6066    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    0.0163    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    0.1242   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    0.8223    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    0.4244    2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    2.0070    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -1.0116    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2937    0.7091    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2104083

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
7
18
10
6
16
15
17
9
11
5
12
4
8
3
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.3
14 0.3
15 0.57
16 0.35
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
3 -0.57
4 -0.66
5 -0.55
6 0.09
7 0.12
8 0.54
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 5 donor
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00201B1300000001

> <PUBCHEM_MMFF94_ENERGY>
49.4585

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16916779764109048236
12236239 1 18272931618065726169
12390115 104 18265621974301621525
124424 183 13973961017282314511
12815109 37 9439402419512529208
13214271 11 18186239524663013287
13675066 3 16588019126205134194
13760787 19 17060333011591268663
13760787 5 18040991860626403502
14123238 8 11241970378286656876
14943859 89 17561363980563199099
15209294 21 18271246023606329465
15309172 13 18186236229969637651
18186145 218 18334569174825040132
19026448 4 16128366116627726730
19489759 90 16558751204415090378
200 152 17489587879125021078
204376 136 18040716978324629187
20645477 56 17822286933805122180
20645477 70 17677875864778701970
23402539 116 17917987286955546756
23536379 177 17060340708446689830
23557571 272 15841556262534043169
23559900 14 15123784102976458962
5104073 3 18042400404179145656
59755656 520 18334857216949716875
633830 44 18341327881448812830
9981440 41 17050183668990395000

> <PUBCHEM_SHAPE_MULTIPOLES>
309.44
11.32
1.19
1.12
7.37
0.18
-0.02
-2.15
0.14
0.07
-0.09
-0.84
-0.05
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.088

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
