21861783
  -OEChem-04242412103D

 33 35  0     0  0  0  0  0  0999 V2000
   -5.2696    1.3962    0.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -2.6284   -1.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -2.0066    1.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -0.6916    1.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -0.2298   -0.9896 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.1272    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    0.3476   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -0.9885   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -0.7772   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.5489   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -1.2814    1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    0.7076    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    1.1668   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    0.4449    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138   -1.2689   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.5217    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    1.7513   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.6836   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063    1.1751    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830   -0.5384   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426    2.6376    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.8521    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    0.5334    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.3552   -2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    0.8630    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791   -2.2183   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    1.9774    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    2.3861   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    2.1161    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327   -0.9261   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    3.0688    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    3.3510    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778    2.4928    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21861783

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
7
9
14
12
13
17
5
8
11
15
10
3
19
4
6
18
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.48
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 0.28
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.55
5 -0.63
6 0.12
7 0.18
8 0.45
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
6 4 5 6 7 8 11 rings
6 6 7 12 13 16 17 rings
6 9 14 15 18 19 20 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>
4

> <PUBCHEM_CONFORMER_ID>
014D959700000001

> <PUBCHEM_MMFF94_ENERGY>
63.9334

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17917712379311139297
10670039 82 18343026562189212612
11640471 11 18334853930798140142
12236239 1 18334286595688416942
12390115 104 17846229834692532105
12633257 1 15719400563284569080
12788726 201 17830170560498774666
12892183 10 15502369002633809173
12916748 109 18200878477687513671
13965767 371 18191305983601417653
14251764 38 17909262821615494712
14341114 328 18113901567644075337
14739800 52 18055612136004289560
14848178 5 9079114423659042049
15163728 17 18200607920696803181
15188451 53 12107791847814143825
15238133 3 18411416246320711288
15342168 16 17458630068198025566
17357779 13 14979965795539727162
1813 80 10663829593574823032
18769570 83 18341323496614940128
19377110 9 18113905983413703419
204376 136 17530963626611620946
20715895 44 17613704926588474565
21503847 285 18188776041705409198
21756936 100 18042698371729922052
221357 26 14549020962028836689
23366157 5 18124596384246683863
23402539 116 17988916803817768468
23557571 272 17416963013869129350
23559900 14 17700693965545210167
2838139 119 17558250288879207248
298252 57 18343022232988661534
3472631 163 18343021120407593821
38570 142 17605581996711855268
4028521 119 17632861936067542845
4340502 62 17531256041418349321
474 4 17968093153078167546
5104073 3 16807565335228131488
59682541 52 15122949470339971901
633830 44 18260833691467395790
76465 3 8862940567781860831
7808743 9 18344144795842805481
960060 61 13470687048816064336

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
11.03
2.3
1.43
2.92
0.07
-0.24
9.22
-0.09
1.56
-0.1
-1.03
-0.33
-1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.965

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$