675163
  -OEChem-04252415023D

 37 38  0     0  0  0  0  0  0999 V2000
    1.3967    1.6627    0.0668 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -2.4108    0.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.0804   -0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -3.1571   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    1.0417    0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    2.6468    0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    0.3330   -0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -0.5484   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -0.8962   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    0.2111   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    0.8115    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -1.5357   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -2.2350   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    1.5531    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    1.5259   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539    3.0795    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    1.3424   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -3.7189    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620    2.2546   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -3.7122    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543    1.4939   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    0.1775   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -2.5336    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -1.6088   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -1.2645    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -0.5397   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    3.5217   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770    3.4641    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    3.3735    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -3.9905   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -4.4420    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    3.3291    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370   -4.6987    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -3.4209    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -2.9799    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709    1.8593   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3995   -0.7589   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
675163

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
72
71
2
36
20
16
45
25
9
74
65
22
69
11
60
35
4
59
10
6
49
28
73
41
47
31
17
19
70
58
54
57
13
62
15
66
68
40
27
18
43
46
34
7
32
56
55
21
52
14
42
39
8
30
67
38
26
12
23
48
64
53
44
5
51
50
63
3
37
33
24
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.1
11 -0.05
12 0.18
13 0.81
14 0.59
15 0.71
16 0.06
17 0.05
18 0.28
19 -0.15
2 -0.43
21 -0.15
22 -0.01
26 0.37
3 -0.28
32 0.15
36 0.15
37 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.49
8 -0.18
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 1 8 9 10 11 rings
5 3 17 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
23

> <PUBCHEM_CONFORMER_ID>
000A4D5B00000001

> <PUBCHEM_MMFF94_ENERGY>
45.5808

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18193838370198830640
10090160 65 18409441471290846229
10411042 1 17547292203150141750
10688039 33 17610624489917259187
108634 29 18340496654510628582
10967382 1 18411136909345637756
1100329 8 18337103463376002322
11370993 70 18409165481155703235
11578080 2 16771809199316530770
12107183 9 17192078458164498721
12553582 1 16897648983635994891
12788726 201 17685488041939355328
13140716 1 18409160035290516658
13402501 40 18337114561829698195
138480 1 17617657653309065363
14787075 74 18201994473716490581
14790565 3 18411704274668689073
15042514 8 18336543945063890456
15196674 1 18411698764467669845
19427546 62 18409449176594141309
19591789 44 18193839245575366270
20028762 73 18200020747017894455
20645477 70 18337951169164873229
21197605 99 18340493365473261587
21236236 1 18268710695710691998
21421861 104 17758119194389402801
221490 88 18194972846237257727
22182313 1 18127432218071140782
23558518 356 17899976329142182192
23559900 14 17978503140339245101
239999 70 18058170531293105566
25147074 1 17751353113955895332
335352 9 18411699881818511156
33824 294 18337391530847255081
350125 39 18337953368699909732
474 4 18413106147730459944
474229 33 18410853291375568053
5104073 3 18337674114079016449
5171179 24 17268902885510455497
5486654 2 18410858771690911205
59755656 215 18412268303306930124
59755656 520 18261106392126347718
633830 44 18272086037721125637
7364860 26 18197497316122949484
8272917 22 18270121184635569013
9709674 26 18266465304557853095
9777508 108 18196927992548928360

> <PUBCHEM_SHAPE_MULTIPOLES>
422.27
9.67
4.52
0.68
2.87
4.13
0.02
-7.1
0.21
0.77
0.5
0.02
0.21
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.053

> <PUBCHEM_SHAPE_VOLUME>
240.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$