44256490
  -OEChem-04192402353D

 47 46  0     0  0  0  0  0  0999 V2000
    8.8677    0.5594   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -1.4465   -0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    0.5303    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -0.3517    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.2653    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    0.4885    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    0.6119    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9125   -0.3938    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -0.2414    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1839    0.4435   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.5817   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4342   -0.4386   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432   -0.2723   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7339    0.3474   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965    0.6009   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9777   -0.5278   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617   -0.2260   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    1.2287    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    1.1386   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -0.9272    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -1.0732   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -0.8431    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -0.9914   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    1.1974    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    1.0787   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    1.3081    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    1.2147   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465   -1.1166   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623   -0.9686    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -0.8352    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -0.9536   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438    1.1819    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441    0.9996   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    1.1888   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366    1.2817    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4766   -0.9834    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583   -1.1929   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102   -0.9415   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -0.9124    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8252    1.0904    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6912    0.9026   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295    1.2684    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820    1.2040   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9386   -1.2582   -1.0476 H   1  0  0  0  0  0  0  0  0  0  0  0
  -10.0743   -1.0716    0.7116 H   1  0  0  0  0  0  0  0  0  0  0  0
  -10.8742    0.0854   -0.3675 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.6930    0.0291   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  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 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  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 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  ISO  3  44   2  45   2  46   2
M  END
> <PUBCHEM_COMPOUND_CID>
44256490

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
15 0.06
17 0.66
2 -0.57
47 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02A34CEA00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.651

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18413675725593418217
11638347 137 13686304561005608828
14123256 10 18409448085608572925
14202775 3 18342181072629898423
14251764 18 17846783987888325346
14251764 46 18410856563934756870
14428016 248 12468641603825856583
155225 1 7853563614351084798
18006028 8 17704071793681986776
20621476 8 17821726130739210855
21095086 128 18413106165379496295
21150785 3 18334575741529342353
21315763 28 18413671309439051465
22224240 67 12607403291092017860
232437 2 18343864425015535735
23521765 1 18342176669918095657
23581129 1 18409448089539608289
246663 6 17489590069552904841
28498 318 18408885122685918734
33684 2 18410573985156725899
4325135 7 18408040710735595367
5283156 175 18342740706619510212
59682541 35 11455885871565875407
67123 10 18410856572524691461
8209 1 18410575088958052705

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
35.14
0.89
0.63
11.66
0.09
0
3.85
-4.16
-0.63
-0.01
0.12
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
613.297

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$