69938542
  -OEChem-05142421593D

 28 28  0     0  0  0  0  0  0999 V2000
   -3.0506   -0.5149   -0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770    0.8084    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    1.8139    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    0.4276    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -0.9467   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859    0.3003    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -0.8321   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592    1.6634   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866   -0.8069    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -0.7508   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -0.7006    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -0.6445   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.6195   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5204    0.8024    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.9704    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.0273   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107   -1.5455    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   -1.5039   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301   -0.2689    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947   -0.2549   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    2.2444   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.5485   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    2.2349    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -0.8677    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -0.7674   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -0.6817    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -0.5816   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    1.7200    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  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  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69938542

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 0.87
2 -0.65
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.57
5 0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
3 2 3 14 anion
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
042B2D6E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.0251

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17774718792317452656
10465860 250 12396298157885848871
106641 1 15936703656305141297
11132069 177 16588025705736634386
11206711 2 15625944179631482515
12251169 10 16225768527680858166
12346645 44 18113896035436190738
12670543 26 15195295183193756753
12670546 177 16486964128787163492
13214271 11 18335702788340269510
13288520 33 9655580716306318224
13675066 3 13912314694879975122
13690532 89 9295291646969021620
14178000 29 11455881473303164554
14252887 29 14634863120643919568
14445660 50 17095528439395178186
14911166 2 15697996340351138139
14943859 89 18412262830769677322
14993402 34 16774079578947487994
15209294 21 17749388139613715900
15375462 189 13407069340909459280
16945 1 15791738472842777399
17834072 8 17846226540552797564
187816 3 15554449604224176066
19026448 4 18410866438086234558
19026448 5 18411408497334558850
193927 3 8214145209114524728
200 152 9727637202548645414
20374829 77 11959738148704396060
20645476 183 17703503385030847814
20645477 56 18409733971216185110
20645477 70 17203340966268477310
20871999 31 17131540751760058887
21119208 17 17203611506094485992
21293036 1 16343699924119589387
21652331 79 18409165489303071844
22713019 99 13110960929099600388
22926399 37 17775852328190779520
23114952 82 16915112702565298797
23379529 103 13036894604944441461
23402539 116 18334853952737362871
23500284 214 18040155136715032050
23557571 272 18201444722186793023
26918003 58 11602814714076048076
2748010 2 15552727842019369643
2838139 119 18341321219633536868
4175511 318 17489305308551718620
42 15 12179841697724940670
449060 50 18187366510489843054

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
9.54
1.41
1.04
6.23
0.55
-0.02
6.36
0.06
0.12
0.02
-0.17
-0.31
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.016

> <PUBCHEM_SHAPE_VOLUME>
156.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$