5282102
  -OEChem-08312211373D

 52 55  0     1  0  0  0  0  0999 V2000
    1.1523    1.8936    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    0.0082   -1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    2.0928   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    3.5288    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -0.4180   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    3.4190    1.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -1.6153    0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    1.8797   -1.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    2.6715   -1.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995   -0.3334    1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -5.5296    0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126    1.6755   -0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3108    2.9265    0.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0859    0.8610   -1.0442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9432    2.5738    0.9770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7208    0.6462   -0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1743    3.8200    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -0.2163   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255   -1.3443   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.8328   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535    0.5449   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -0.6699    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309   -2.4411    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    1.4707   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -0.9675    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -2.4543    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -3.4665   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    1.1710   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -0.0456    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -3.4922    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -4.5044   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -4.5173    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917    1.0620    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    3.6506   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    1.3556   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    1.9235    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    0.0042    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    4.4855    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    4.3798    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.6255   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    4.4304    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.9226   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    2.9195    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -1.9167    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -1.6688    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -3.4702   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639    1.8861   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148   -3.4916    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -5.3000   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    2.7745   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723   -1.2139    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -5.3783    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  2  0  0  0  0
  9 24  1  0  0  0  0
  9 50  1  0  0  0  0
 10 29  1  0  0  0  0
 10 51  1  0  0  0  0
 11 32  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282102

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.09
19 0.05
2 -0.36
20 0.47
21 0.09
22 0.08
23 0.03
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.68
30 -0.15
31 -0.15
32 0.08
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
51 0.45
52 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 12 13 14 15 16 rings
6 21 22 24 25 28 29 rings
6 23 26 27 30 31 32 rings
6 7 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
57

> <PUBCHEM_CONFORMER_ID>
0050993600000001

> <PUBCHEM_MMFF94_ENERGY>
102.6254

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17618765290650650882
10165383 225 18336273443285990253
10290309 65 18409157836241186260
11014199 57 17619633484225554738
12156800 1 11271671524431862810
12160290 23 17320969172064703214
12422481 6 17969481763429018130
12633257 1 18051393365295910440
12741549 16 17623546680463118083
12788726 201 17400931795229495934
131258 43 17911242715797886606
13140716 1 18337952418979400203
14028597 1 18059585645850131880
140371 6 17403455174509602991
14114211 68 18116741593135470220
14790565 3 18263089970863568124
14955137 171 18267576902129187298
15230672 131 18263363746240211956
15475509 84 17907872704089553713
15927050 60 18339082700360092342
17980427 26 18270665545917597940
20028762 73 18050296065929985847
20642791 13 17765430237680759214
21033648 29 18197217168397271817
21120745 212 17476649676872622206
21304303 172 17405420001651314263
21796203 349 17979101313367765755
21927370 108 17616827526029962034
22182313 1 17749669589738553719
23558518 356 17620185872595399804
23559900 14 17973998458506943951
3298306 158 18410009927181032702
3411729 13 18260832570480931411
3418910 222 17758681049892165058
5265222 85 18189070840356416692
5385378 56 18410583868293225273
6442390 28 18264772240727886916
6679774 75 18114731708125626122
81228 2 17398943263782962910
9777508 108 17908141328080554394

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
9.3
6.57
1.41
10.38
6.22
0.15
-4.89
0.87
-8.96
2.33
-0.38
-0.53
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1306.578

> <PUBCHEM_SHAPE_VOLUME>
316

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
