5094315
  -OEChem-04242406173D

 35 37  0     0  0  0  0  0  0999 V2000
    6.9350    1.6851    0.1903 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.6707   -1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -2.9517    0.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.0921   -0.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -0.9973   -1.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -0.7279    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -0.2541   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -0.1365    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.7870    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -2.0513    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -0.2718   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -0.2291   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    0.4709    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -0.9360    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    1.2263   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288    1.2308    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931    0.5108   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    1.2108    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -0.3726    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    1.7898   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    0.9903    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643    2.0220    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -2.3743    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -1.5162   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793   -0.7845   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    0.4820    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -2.0030    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    1.8837   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444    0.5171   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627    1.7665    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0081    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699    2.8544   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8552    1.4031    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9191    2.3877    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040    2.9006    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5094315

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
18
2
21
20
12
7
8
11
15
13
3
4
5
14
19
16
6
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.62
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.18
22 0.14
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.1
5 -0.52
6 -0.01
7 0.62
8 0.03
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 6 7 9 10 rings
6 11 12 13 16 17 18 rings
6 8 14 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
004DBBAB00000001

> <PUBCHEM_MMFF94_ENERGY>
66.5392

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16950281836606094812
10493431 412 18259984889807268434
106641 1 17821732775338486977
10693767 8 10087637057458090893
10906281 52 18337399326793198348
11089746 13 18131346453922897152
12236239 1 18272366451951443167
12390115 104 18262530293711999722
12596602 18 18260550021883411393
12633257 1 18042107904132096648
12892183 10 16226037834988773923
13167372 99 18271243824609538480
13288520 33 10881394331402229223
13583140 156 15141222369686875982
13631057 29 18267858553769340935
13685833 64 10375863100483029989
13785724 45 17763461712889398562
14341114 328 18272369733354073121
14576447 43 9655576301354413396
14739800 52 17845631708477019826
15048467 5 18413105078663125476
15183329 4 16630533903651067660
15188451 53 14129350619755396729
15209294 21 18410572890087804087
15238133 3 18410863196119246900
15475509 35 15792569639599030714
15475509 8 18339659841100990756
1577012 14 18272930509642501333
18222031 100 9727628380343090607
19784866 140 11959734854232352207
200 152 10231761097708813870
204376 136 18260548922445954227
21033648 29 17895454995157529757
21236236 1 18262797496702601691
21421861 104 17604412034993660866
21637258 2 11963395171601900993
21756936 100 18342174500949237091
221357 26 11887667343621437715
22224240 67 17967534567159808835
22393880 68 13182439042419701629
22950370 63 8502654813616017339
23402539 116 17704065192549023461
23559900 14 18340200912512163040
270888 7 18272374110232053745
2838139 119 17917708019597775232
3009799 131 13973960996034467738
335352 9 18407758128332964854
3472631 163 18060421279557584933
34797466 226 16200151057520355300
465052 167 11169920472034727280
474 4 18411136922468111331
5104073 3 17896589773731860080
59682541 52 16414645847699081140
59755656 520 18407757045035984942
6328613 192 18337676433831120308
633830 44 18341894052522711463
636775 72 18199461238077348704
76465 3 8790889575177368554
7808743 9 17774441582296190025
7970288 3 8790877472028847489

> <PUBCHEM_SHAPE_MULTIPOLES>
432.92
15.31
2.2
1.1
3.04
0.63
0.12
-11.88
-2.06
-0.01
-0.69
-1.06
-0.01
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.198

> <PUBCHEM_SHAPE_VOLUME>
237.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$