61091
  -OEChem-10261508123D

 34 34  0     0  0  0  0  0  0999 V2000
    1.8403    0.4866   -0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505    1.8193    0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -1.3453   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -0.2436   -1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -0.7656    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -2.1123    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488    0.8161   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.4194   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.9136   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.1783    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    0.6622    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -0.4383   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.3484    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596   -0.8965   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0553   -0.1099    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543   -0.7323   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -2.0418   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.6720   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207    0.2638   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -0.1380    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690   -1.5733    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -0.1643    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -1.4954    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -2.4910   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -2.9749    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    2.3891   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    1.5403    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    0.7897   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    0.8309    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -0.6072   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    0.8324    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920   -1.3858   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8302    0.0178    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -1.0902   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61091

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
37
31
12
32
35
47
22
39
4
46
15
51
43
30
28
11
8
38
23
41
3
49
29
52
14
34
50
5
2
45
48
33
44
17
26
10
40
21
9
16
27
20
7
19
6
13
24
25
18
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.03
11 -0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.06
7 0.66
8 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 10 12 13 14 15 16 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000EEA300000001

> <PUBCHEM_MMFF94_ENERGY>
29.9363

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 10447925083692600302
10447042 23 18040431075843154638
10670039 82 10881673573313028758
10912923 1 17989213680589601825
12107183 9 17554064142398569169
12236239 1 18273218616882017449
12410352 35 18272927236998975383
12523318 42 16200142240532765455
12596602 18 17275383209555238378
13167823 11 18273498983182191839
13533116 47 18413389855968358209
13551218 46 18272092652092275439
1420 369 18411983533494405494
14251752 14 18412820267040197101
14455015 7 17967540073043930209
14573314 32 16877940525386217911
17844677 252 18113622287427750013
17857418 61 18412538803961859979
17870717 6 16008751299478584587
1813 80 18337403672493409501
200 152 18408321073004734653
20281475 54 18409731806700484589
20325693 3 14851605484288315905
20369508 70 18335138704911205260
20432913 95 18409451370973769890
20645477 70 17967818249665105466
21728266 224 17417804080815292303
22224240 67 18339915031194529576
22646028 1 18342177764834127805
22854114 59 13686300175195061677
23175994 123 17531251690643371749
23366157 5 17628907126340717289
23402539 116 16988847173049671797
23402655 69 7925623402373028112
23559900 14 17822299041028175420
23596394 208 17095235895728661218
2871803 45 17749390330479618578
32948 21 15140954033078290652
351380 3 18341618096473286070
4990 188 15936411151841676556
5104073 3 17703232931335591355
5281201 14 16588029021493345244
5374978 207 17203611492866998352
559249 180 18271806783769721943
573450 72 17703794717263100049
5924683 9 15195271067611767061
59682541 52 17314484012583200927
960060 61 17894919529057855932

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
13.69
1.58
1.15
1.06
0.15
0.06
4.94
1.5
-1.86
0.06
0.46
0.15
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.946

> <PUBCHEM_SHAPE_VOLUME>
186.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
