132306444
  -OEChem-06192423283D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.4701   -0.4656   -1.2679 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    0.3983   -0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762    1.5256    0.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    0.4846    0.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -1.3574   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -0.5329    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -1.7389   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    0.7862    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -0.5671   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    0.5713    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    1.0859   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    1.8327   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    1.8177    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -0.1170    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -1.4952    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -2.2282    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347   -0.7719   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -2.2674   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -1.1320    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555   -0.3154    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -2.1021   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -2.5556   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614    1.2263    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    1.4998    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    2.8771   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    1.4571   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    2.4241    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    2.2451    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -0.0245    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -1.8996    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -3.2330    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482   -1.8612   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306444

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
5
21
15
2
22
14
12
16
9
8
4
11
3
26
13
20
6
18
7
17
19
10
24
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 0.05
11 0.2
12 0.18
13 0.3
14 0.62
15 -0.14
16 -0.3
2 -0.57
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.73
7 0.18
8 0.18
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 3 9 10 11 rings
6 5 6 7 8 9 10 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>
10

> <PUBCHEM_CONFORMER_ID>
07E2D60C00000001

> <PUBCHEM_MMFF94_ENERGY>
12.6675

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.515

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202281450725480295
10465860 71 14418131833456473943
10498660 4 8718539545443334722
12006461 19 18409444786989319690
12107183 9 18126011459636820897
12251169 10 18202005442904442621
12553582 1 18410285913643024694
12596602 18 17489867159299863954
12633257 1 17847064367437450514
12670546 177 11963389661064096675
12839892 36 17346598625332026071
12892183 10 18060131093743353656
13533116 47 18268427013711661003
13675066 3 16128659639056209416
14252887 29 18260822748170313464
14420673 8 18055643819461320038
15239191 94 18409445890795927594
15375462 189 18411699894202324256
15537594 2 18409176510653188742
17349148 13 17917423263903769637
17780758 139 17987226734477099058
17804303 29 18273217486551536924
17862501 102 18060418053852113527
17959699 21 9151184142363162207
1813 80 17821731636882139956
19422 9 18408605829784826340
20281475 54 18409446981865508836
20291156 8 18409444774162479024
20621476 51 17916570055223004095
20645477 70 17969208105081724351
212916 134 16128383657717275207
21354914 76 18409165506883354474
22445834 79 18341888653521680900
2255824 54 18190745439046161236
22926399 37 9295287235942689139
22950370 63 18409174281628218710
23463225 33 18341614866668383429
23503958 8 18343580767694383147
235170 7 15647052642685426114
24859131 72 18201720648097282447
2838139 119 12606302590227923443
328317 168 9367338232747424002
3472631 163 8069763896470493619
351380 180 10087642585533875698
4028521 119 8790876402454636618
4072396 5 17775291582130522463
42 15 18272374195592887417
465052 167 18411144661994124887
5104073 3 18273215308929064291
573450 72 17917714634448264939
6786 2 16162971836304915908
7097593 13 18200306753089565156
83771 10 18334293158683281740
90316 7 18272376377816634441
94968 8 18186517718131670690

> <PUBCHEM_SHAPE_MULTIPOLES>
317.29
9.65
2.15
1.07
3.84
0.2
0.06
5.71
-2.4
1.26
0.03
-0.37
0.03
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.931

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
