94577
  -OEChem-03252311053D

 34 38  0     0  0  0  0  0  0999 V2000
   -2.1169    2.5647    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    4.0450    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    1.1556   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -1.3974   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.9024    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.0224    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    0.4587    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -1.4068    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    0.9048    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -0.4866    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    1.8644    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -1.8683    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -2.3000    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    2.7342    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    2.2871    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    0.4080    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -1.0616    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -2.8313   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    3.9288   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -3.3477   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -1.1157   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -2.4594   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -3.3744    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    2.9914    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    0.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -3.8939   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    4.4328    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    4.4281   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -3.5850   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354   -3.7858   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -3.7865    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3369   -0.8073   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474   -3.2152   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94577

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
11 0.08
13 -0.15
14 0.08
15 -0.15
16 0.48
17 0.63
18 -0.15
19 -0.15
2 -0.36
20 0.56
21 0.3
22 -0.15
23 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
33 0.15
34 0.15
4 -0.57
5 -0.48
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 2 11 14 20 rings
6 10 12 18 19 22 23 rings
6 5 6 8 9 16 17 rings
6 6 7 8 10 12 13 rings
6 6 7 9 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0001717100000001

> <PUBCHEM_MMFF94_ENERGY>
77.2329

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.933

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18052511333231627274
10411042 1 18410856602611406022
104564 63 18340208492274579806
10616163 171 18339362946711625870
10967382 1 18194683897795665543
1100329 8 17617655454174884282
11578080 2 17315322978071615748
116883 192 18412266099350669862
12035759 4 18044402593099050788
12553582 1 18410575127723762043
12788726 201 18261956254300785282
13140716 1 18122903389283153360
138480 1 15312378508676022369
14178342 30 18192414296049654490
14223421 5 18340767044513994194
14790565 3 17832996322387896324
14866123 147 17905888072036079363
15042514 8 18265894644869168722
15196674 1 18410574028122677830
15442244 35 18268152140030826633
16087824 20 18266180540095753253
16945 1 18410574002399924582
19591789 44 16320067377706242627
19930381 70 18122060081329562531
20028762 73 17623275080096151469
20510252 161 18270116790693764008
20739085 24 18194992775175590499
20775438 99 17190606616053961239
20905425 154 18341616975539510854
21029758 11 18410287056035980959
21197605 99 17979372863381768449
21267235 1 18338807796113417510
21421861 104 18188207598299218330
21478907 32 18410291368077540611
221490 88 17903360655934360059
23184049 29 18338517426301206254
2334 1 17834114529938720047
23558518 356 18117847607470553338
23559900 14 18411693279947290216
238 59 17401156499538926879
2748010 2 18194966236066116508
3091708 16 9207584703574495689
335352 9 18410856547298369471
34934 24 18339354274814069455
350125 39 18122351181043192417
352729 6 17835237840143826483
3886686 26 17471257714741764378
484989 97 18048034069895023285
5104073 3 18411138073313918066
54173680 148 18194401087157998346
5939293 188 18123187071962705122
6438718 38 17845084070187464149
6443956 14 18265051508349889989
7364860 26 17834394897088298361
81228 2 18261400996353813137
9709674 26 18126283034972305278

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
6.4
4.88
0.6
0.54
3.53
0
-4.43
0
0.34
0
0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1033.918

> <PUBCHEM_SHAPE_VOLUME>
225.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$