5310173
  -OEChem-05062413363D

 39 41  0     0  0  0  0  0  0999 V2000
    2.4464    1.6963    0.2311 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -3.0050   -1.5076 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    2.6105   -0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    2.0812    1.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.1916    0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -2.0876    0.9024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    0.6598    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    0.0764   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    0.4827    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.8163   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    0.8862    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    1.0042   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    1.0921    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    1.4368   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    1.3612   -1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    1.5735   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -0.9215    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -1.7178    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -2.1144   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922   -2.7750    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -3.3475    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396    0.1698    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723    1.7256    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569    0.1477   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -0.9895   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.5705    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    1.0705    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    1.8083   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    0.2623   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    0.9709    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    1.4733   -2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    1.8362   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -0.0336   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -0.5549    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -1.5546    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898   -1.9431   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -2.9310   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -4.4364    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -3.1205    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310173

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.45
10 0.14
11 -0.14
12 -0.14
13 -0.15
14 -0.01
15 -0.15
16 -0.15
17 0.54
18 0.05
19 -0.11
2 -0.08
20 0.2
21 0.18
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.42
36 0.15
4 -0.65
5 -0.91
6 -0.57
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 2 6 18 19 20 rings
6 11 12 13 14 15 16 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
005106DD00000007

> <PUBCHEM_MMFF94_ENERGY>
21.511

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.56

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18341343278648203649
104564 63 17833833050909940670
10871710 139 17323249576539746444
11067466 332 18043828497478558038
11370993 70 18341604953936475521
11582403 64 16092268003232365372
12035758 1 18341330003521957570
12422481 6 18048338892108539187
12553582 1 17258499942228026795
12596599 1 17773312340477705167
12788726 201 17112696449837409476
13132413 78 15384439117596726612
13140716 1 18339354283941795346
15635459 17 18189898604660163183
16752209 62 17835243724222719942
16945 1 18340210682729058176
17138139 8 17555138679372164303
17492 54 17681879229733614174
20645477 70 18338505349290935773
21197605 99 18194127541525236683
23419403 2 15219153391631879491
23559900 14 16805879572741854208
238 59 18048000066074153061
2748010 2 18260842496260907923
3052486 1 17826247472787115966
35225 105 17841161257222440615
4340502 62 18343021138283177873
495365 180 18265872710540201477
5282274 181 18337408126680326683
6287921 2 17845097277080576287
6443956 14 18051140198284857089
70251023 43 17118315504375130119
7097593 13 17771074787012382041
81228 2 17544462515660222952
8272917 22 18270405979906894401
84936 31 18270956852063847069
9981440 41 15764111272148029896

> <PUBCHEM_SHAPE_MULTIPOLES>
418.17
5.61
3.71
1.63
3.61
2.76
-0.2
-1.71
1
-2.36
-0.48
0.41
-0.27
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.618

> <PUBCHEM_SHAPE_VOLUME>
240.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$