2828225
  -OEChem-08082410243D

 30 31  0     1  0  0  0  0  0999 V2000
    5.7397   -0.9657    1.3152 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5624    2.6227   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775   -1.8764    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    0.3032   -0.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.2133   -0.6787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    0.6941    0.6402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5129    1.5116   -0.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1889    2.1926    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -0.0460    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    1.5470   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.2709   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    0.4756    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -1.9668   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182   -0.2204    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -1.4417   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -0.9155   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489   -0.8567   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    0.2166    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    1.5908   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    2.7573    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    2.6658    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.6904   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    1.4129    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -0.5622   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -2.9180   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7814    0.1858    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6648   -1.9843   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    0.9883   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    0.0716   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -1.7059   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2828225

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 0.63
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 0.35
18 0.1
19 0.1
2 -0.57
20 0.1
21 0.1
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.37
3 -0.57
4 -0.43
5 -0.43
6 -0.07
7 -0.1
8 -0.2
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
002B27C100000001

> <PUBCHEM_MMFF94_ENERGY>
35.5361

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.914

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201722890450278951
10447042 23 17821727222283617002
10753850 27 18186798088816743075
10803635 8 17676759912237454903
11045977 3 17346593075991153346
11046707 91 18412829070620405589
11265709 11 18410296904047954376
12553582 1 18338253603634580094
13083527 12 18341327885707395932
13828863 39 16197588148088166192
14178342 30 18056770836122417224
1420 369 18408605829742855730
14251752 14 17240755130220187397
15183329 4 8358265878127456032
15352361 1 18410576180064739070
15415430 10 18409165498367220882
17834072 8 18259978259174088981
17977361 122 18411699885406934199
1798214 20 18333168370882954863
18186145 218 17023463165887276649
200 152 17894351051518473462
20291156 8 18411139134175737279
20374829 77 18334573538311261755
20621476 91 18264467573808759634
20645477 70 18042404801734993529
21250096 35 18411981355835158059
21673915 165 18342458097772031054
23253445 4 16845569833454001530
23402539 116 18410007711041354094
23559900 14 18343014527595825681
3004659 81 18334583451248788174
339767 52 18411410700689555579
351380 3 18334297556624551330
5104073 3 18057617645228787291
559249 180 18408884002031854747
56616090 89 18410848859170038832
67856867 119 18268429208192393040
76465 3 18409165532305070133

> <PUBCHEM_SHAPE_MULTIPOLES>
330.02
11.63
2.34
0.94
9.01
0.8
0.15
-7.81
2.21
-0.27
-0.2
0.49
0.01
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.446

> <PUBCHEM_SHAPE_VOLUME>
190.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
