70638813
  -OEChem-04182416293D

 37 38  0     0  0  0  0  0  0999 V2000
    2.7684   -2.4069    1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -2.3227   -1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    0.4009    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    0.2942   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.5761   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.1171    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.6724   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578    0.0911    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -0.4673   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    1.9280   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    1.2783    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -1.1201    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -0.3514    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    2.0440    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.9043    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147    1.2541   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877   -1.1445   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -1.7905   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3157    0.0427   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    1.2497    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.4959    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.5498   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    1.1967   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338   -0.2268   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    1.4888   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    0.9262    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979   -0.8081    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    2.8260   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    2.2285    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -2.0513    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -1.2305    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    3.0217    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511    0.9947    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813    2.1785   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0557   -2.0876   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3504    0.0237   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -3.2964    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 37  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70638813

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 -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
35 0.15
36 0.15
37 0.5
5 0.14
6 0.14
7 -0.14
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 1 2 18 anion
4 3 4 5 6 hydrophobe
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0435DCDD00000001

> <PUBCHEM_MMFF94_ENERGY>
50.0125

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412262852782609889
10835480 77 18411694383886410237
10912923 1 18131356280665353609
12107183 9 17763748685243997585
12236239 1 18202563977594385013
12596602 18 18060701710229092449
13073987 5 18410015412603297473
13167823 11 18413107251921852111
13533116 47 18410292475815119395
13583140 156 18271810189451960393
13836976 161 18411423938421859732
1420 363 13614525177505547589
14251718 22 18343864442005280017
14528608 73 18341615944472994612
15183329 4 18410573955920506673
15375358 24 18040441013732638370
17834072 33 18413670227439153921
17844677 252 18410018702253243101
17857418 61 18411978066354296555
19489759 90 18407759253287283689
20157964 124 18410856542987499701
20511986 3 18341316856225689191
20645477 70 18412266103693019014
220451 1 18341341045718818541
22224240 67 18336259133372468080
23402539 116 18334572460686258629
23536379 177 18409166610843138361
23557571 272 16370717093703861678
23559900 14 18270111435518801785
239999 70 18272658930871899358
300161 21 18411979161534033769
3004659 81 18410294674875343443
33824 294 18335421266435449186
34797466 226 17632305613433587557
4073 2 18041003985171660195
4214541 1 18410294696993881453
42630746 31 18410293610166533150
4340502 62 18342737446665583454
5104073 3 18336837403241970211
5283173 99 18261949640404888757
542803 24 17275109431423483977
59755656 215 18335143072845193438
67856867 119 18338797939553720517
7495541 125 17775000228043599329
8272917 22 18413111636961908342
9971528 1 17894353275958417253

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
15.84
2.07
0.87
14.93
0.7
0
-2.43
0.21
-2.11
-0.06
-0.17
0.16
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.887

> <PUBCHEM_SHAPE_VOLUME>
212.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$