12575964
  -OEChem-06042102483D

 51 50  0     1  0  0  0  0  0999 V2000
   -7.0990    0.8939    1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3066   -1.3306   -1.4151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874   -1.7185    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -0.0207    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587    0.4709   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    0.6709   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106   -0.1704    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    0.1876    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    0.3136   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   -0.3322    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    0.8252   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692    0.2119   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    0.3531    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233   -0.4320    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948    1.0157   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6246    0.0547   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    0.5535    0.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8366   -0.6063    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535   -0.9404   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -1.1035    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    0.1443    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    1.5579   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    0.2955   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794    0.4964   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    1.7547   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.0427    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -1.2599    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    0.4063    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -0.9026    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845    0.1056   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.4029   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -0.1669    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -1.4171    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    1.9160   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    0.5984   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    0.0471   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1134    1.2969   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443   -0.7357    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948    0.5624    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543   -1.5212    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -0.2272    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6652    0.8179   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    2.1013   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    1.1423   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6160   -0.1654   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8605    1.0716   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7985   -1.6938    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   -0.3784    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7566   -0.2453   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0010    0.7029    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4551   -2.2964   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 50  1  0  0  0  0
  2 19  1  0  0  0  0
  2 51  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12575964

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
38
9
7
42
44
26
33
19
57
22
18
24
17
21
32
56
46
54
6
27
20
51
48
29
37
16
45
10
47
39
25
55
49
11
2
5
60
43
41
30
58
50
36
59
14
34
52
40
13
15
28
23
53
8
35
3
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
17 0.34
19 0.66
2 -0.65
3 -0.57
50 0.4
51 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00BFE4DC00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0925

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 14923946739468104421
11638347 137 17989488490689672798
12091667 2 17894912919810354525
14202775 3 18261115154430240546
14251764 18 17676485038625030120
14251764 46 16588025705942122328
14428016 248 13398628381753640002
15510794 2 18413394216436823662
16120349 18 17095528422869612836
21095086 128 18333730209304788930
21150785 3 17676206866409669460
21315763 28 18259703389672872388
21360442 43 10809641332952905289
21362267 20 18261110794527193914
22224240 67 18261109682219067394
232437 2 18261111860199996554
23521765 1 18341894078756400652
23528940 14 18130223865837513839
246663 6 18060138743544116772
28498 318 10953455224782240000
33684 2 17676205759130981416
59521270 166 18040990723610063887
59682541 35 18201998846309215434
67123 10 18333450946204528788
8209 1 16732985315106817052

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
37.92
1.07
0.87
47.71
0.26
0.01
9
-0.26
-2.15
0.03
-1.34
0.06
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.43

> <PUBCHEM_SHAPE_VOLUME>
236.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
