1712391
  -OEChem-06042102433D

 39 38  0     0  0  0  0  0  0999 V2000
   -2.8267    0.8351   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -1.6969    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665   -0.7568   -0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    0.5482    0.7969 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.2624   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.0963    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    0.2506    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -0.0154   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    0.5351   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622   -0.3008    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827   -0.2158   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    0.4422    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736   -0.4600    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    0.6411   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    0.6732    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8237   -0.6460   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.2575   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -0.4450   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    0.5828    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -1.1092    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    0.9919    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -0.7300    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    0.9851   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767   -0.7261   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    1.5324   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -0.1800   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -1.2989    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650    0.4200    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952   -0.9545   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273    0.7735   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    1.1974    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -0.5435    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    0.2843    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326   -0.3960   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6752   -1.4539    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013    0.3617    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474    1.3485   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017    1.0875    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -2.5428   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  1  0  0  0  0
  2 39  1  0  0  0  0
  3 16  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  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 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1712391

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
12 0.06
14 0.57
15 0.36
16 0.66
2 -0.65
3 -0.57
36 0.37
39 0.5
4 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 16 anion

> <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>
2

> <PUBCHEM_CONFORMER_ID>
001A210700000001

> <PUBCHEM_MMFF94_ENERGY>
5.8836

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18337391514449023618
10730089 173 7997975669537603519
10968037 39 16008751312094467641
11315181 36 18411704296654572705
12091667 2 17676491627173752049
13073987 5 15625675907658331396
13288520 33 18410292528193379697
13533116 47 17313095312406764264
13668630 136 18341617001694410478
13885169 127 18201441337947944105
13964095 4 12757150182056842912
14123256 10 16805323292582473594
1420 363 17561367283540651748
14251764 18 18334295362486807882
14251764 46 18202846552335898500
14729087 3 11097851904265699894
15048467 5 8718829786226373648
155225 1 10665214953395708767
15716309 27 17775565355397408502
17093844 174 16988846056078230201
17834072 8 14779267518642474532
17834076 25 18060701680681259880
18006028 8 17531248357553382828
20281389 69 10159702382721526730
21150785 3 17967533480701692830
22224240 67 14979952571567433924
23035841 295 18273215296402903130
23402539 116 17822008705602225709
23521765 1 18342176657444663448
23559900 14 16153997948895766436
246663 6 18202285813916341591
328311 84 16415485935271010172
33532 11 18342459185116246830
33684 2 16008748004911607904
4325135 7 18113336409787469471
57583515 80 11025799794885061220
59682541 35 16487250002290445878
8209 1 16081089277640023640

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
24.06
0.96
0.84
23.96
0.23
0.07
7.01
0.97
-1.39
0
-0.09
-0.09
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.668

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
