68828155
  -OEChem-04252407103D

 44 47  0     0  0  0  0  0  0999 V2000
    1.8627   -0.2983   -1.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    0.9613   -2.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.7324   -0.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019    0.0384   -0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -3.4920   -0.5759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    3.3323    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    3.0673    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    2.2004    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    2.7976   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    1.9482   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872    0.6031   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.2500   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    0.4639   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -1.2903    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -0.8273    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -1.6553    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -1.8553    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    1.0130   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -0.6947    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    1.1339   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    0.2451    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -1.3558    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -2.9149   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -1.9232    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -2.9797    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    4.2797    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    3.4390    2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    2.1984    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    3.9231    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    2.4462    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    1.2893    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    2.5646   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    3.6945   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443    2.8137   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    1.0873   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -2.4362    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    1.6660   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713   -1.3511    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    1.8792   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0106    0.3631    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.5295    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -3.3506   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -1.5499    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -3.4568    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68828155

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.3
11 0.63
12 -0.24
13 0.65
14 -0.05
15 -0.2
16 -0.15
17 0.05
18 -0.18
19 -0.11
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.16
24 -0.15
25 0.16
3 -0.66
36 0.15
37 0.15
38 0.15
39 0.15
4 0.33
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.62
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 cation
1 5 acceptor
5 4 12 14 15 16 rings
6 3 6 7 8 9 10 rings
6 4 15 18 19 20 21 rings
6 5 17 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
041A3BFB00000001

> <PUBCHEM_MMFF94_ENERGY>
57.0403

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 16609410889692004609
10165383 225 18192163795807603820
11578080 2 17968088660564066861
11582403 64 17201626986053456040
12156800 1 16698389035731179968
12422481 6 18042941286532694760
12633257 1 18115564033372398226
12788726 201 17907876002360426366
13134695 92 18197210360942237399
13294875 104 18339652247102821716
13583140 156 18342174531361966397
14178342 30 17898577737361559603
14223421 5 18188782750676622747
14955137 171 18341335496421235714
15420108 30 18268700774647689042
16945 1 17606134015509153727
17349148 13 17316473209479833859
17980427 26 18200306740141613781
1813 80 17629772171129093366
20510252 161 17612023781244891822
20600515 1 17392185231991249918
20691752 17 16153714206561035963
20905425 154 18187379721888626967
21041028 32 18124872365811594072
21120745 212 17622465848180627982
21475661 188 18128540547082438449
21731228 192 18052253196104492536
21927370 108 17611492743505388330
22182313 1 17603856789916156135
23175994 123 18196088833438780451
23419403 2 18043227081734516076
23559900 14 18259990366317754701
2748010 2 17749108864256541999
35225 105 17400946565658255616
469060 322 13813498685836775400
495365 180 18410285913595597477
5104073 3 18188507804656532953
5265222 85 17828786254707020956
56638632 10 17984673831565250552
57527452 28 13563660459618402656
5895379 119 16913995586325876529
7364860 26 18410017628041745283
81228 2 17471302751209432450
84936 31 18343012290075950806

> <PUBCHEM_SHAPE_MULTIPOLES>
487.81
6.95
4.15
1.65
7.89
0.2
-0.43
-1.33
2.09
-5.39
1.08
-0.25
-0.55
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1076.164

> <PUBCHEM_SHAPE_VOLUME>
258.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$