9207780
  -OEChem-06192423193D

 34 36  0     0  0  0  0  0  0999 V2000
    1.0478    3.7261    1.5385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -2.7166    1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    2.1406   -0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    0.5394   -0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -1.9934    0.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -0.5907    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.2049    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -1.0392   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -0.3817   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -1.4138   -1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -1.8284    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    0.1960   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -1.0567    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882    1.8502   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    1.0564   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -1.4104    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    2.9511    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    0.7025   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -0.5264   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -0.8551    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.8091    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -0.2222   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -1.8809   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -0.6997    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    0.5635   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -1.3910   -2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -2.4219   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -2.8564    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    2.0136   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -2.3809    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    2.5808    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348    3.6838   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    1.3892   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414   -0.8019   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9207780

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
11 0.57
12 0.12
13 0.12
14 0.57
15 -0.15
16 -0.15
17 0.35
18 -0.15
19 -0.15
2 -0.57
28 0.37
29 0.15
3 -0.57
30 0.15
33 0.15
34 0.15
4 -0.48
5 -0.55
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
5 6 7 8 9 10 rings
6 12 13 15 16 18 19 rings
6 4 5 6 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
008C7FE400000002

> <PUBCHEM_MMFF94_ENERGY>
74.2869

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18053106116469418889
108231 29 18410576197217864304
10967382 1 18334009476061758467
11578080 2 16953338461572095404
12788726 201 17839177407539453273
12954195 1 17910124512529869262
13132413 78 18261666000215307196
13134695 92 18272928327957435748
13140716 1 18118964930491249523
14617773 55 17833546795418098379
14787075 74 18337109072528801236
15490181 7 17262162930940503404
16945 1 18041002808482339983
20233049 118 18040433287155200262
20510252 161 18337114462617811912
20511035 2 17833548277535418692
20600515 1 18262785286210422880
20645477 70 18269546299622101791
20691752 17 17241314915162499839
20711985 344 17839469881715684869
21029758 11 18412827988468157476
21041028 32 18270983279303892889
21501502 16 18120657091565414103
21524375 3 17620746623531119577
220403 375 17691959784011830329
22182313 1 17827638372814613315
22802520 49 17912657803919872630
2334 1 17829614212041228475
23402539 116 18338230475721280310
23419403 2 16469866916259194917
23557571 272 18054778486772250626
23558518 356 18050870831305984372
23559900 14 18335990792506228782
238 59 18052234474653188661
2748010 2 17827925340748384563
34934 24 18340477877145316159
353137 74 18118974598214381316
394222 165 16877951546678357834
4663303 62 18199465648327447553
5262128 65 18130242505023900215
53812653 166 18334289864327256291
5939293 188 18340477954249258897
6438718 38 17557698067542821229
7364860 26 18200029702003171801
81228 2 18124329202699016216
84936 31 17559947891196458840
9862522 239 17476900824631731288

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
5.23
3.44
1.22
2.96
3.4
0
-1.79
1.36
-1.47
-1.52
-0.54
-0.06
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.269

> <PUBCHEM_SHAPE_VOLUME>
205.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
