4253
  -OEChem-03242301383D

 40 44  0     1  0  0  0  0  0999 V2000
   -2.0231    0.4462   -1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    3.6136   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -1.8730   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.1595   -0.5329 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3132    0.6748   -0.6323 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3190    1.2635    0.3630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3296    0.1222    0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9905    1.4571   -0.8870 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0679    0.3075   -1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -0.5509   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.1229    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.6133   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -1.4444    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    2.2853    0.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6617    1.9047    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -0.6565   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    2.3737    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -1.0359   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -2.5468    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -1.7432   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -2.7021    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    2.0783   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    0.5181    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    2.0983   -1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    1.2307   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -0.1788   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033   -0.9028    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742   -2.0096    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -1.6410   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -0.6365   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    1.8695    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    2.0431    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    2.8563    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532   -2.0708   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -0.6737    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -1.0420   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -3.2850    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -3.5693    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    4.1003    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -1.1074   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 20  1  0  0  0  0
  3 40  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4253

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.14
11 0.14
12 0.27
13 -0.14
14 0.42
15 -0.29
16 0.08
17 -0.29
18 0.27
19 -0.15
2 -0.68
20 0.08
21 -0.15
3 -0.53
32 0.15
33 0.15
37 0.15
38 0.15
39 0.4
4 -0.81
40 0.45
5 0.14
6 0.14
7 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 cation
5 1 5 8 10 16 rings
6 10 13 16 19 20 21 rings
6 4 5 6 7 9 12 rings
6 5 6 7 10 11 13 rings
6 5 6 8 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000109D00000001

> <PUBCHEM_MMFF94_ENERGY>
71.3363

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.857

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18335704910059479635
10863032 1 18049166866885989458
10948715 1 17903648388583273904
11315181 36 18335987481323768302
11578080 2 15149898744907142340
12326174 3 17194629784200765892
12423570 1 16811207685699083888
12788726 201 18266199321047988500
13134695 92 18056197118622428207
13140716 1 18116992389039823554
13681431 1 17767711685600590157
141345 1 8211918491593031664
144361 1 17096069312715453602
14617773 55 18044686236959989604
14761567 1 18120626107607842333
14817 1 14348930628698583833
15001771 113 18188218722295792478
16752209 62 18187355528532975271
16945 1 18262220141164417416
20510252 161 18409726270482150882
20511035 2 16606590190804050321
2334 1 18120074324790949509
23419403 2 18127387137588032028
23559900 14 18189052178691970396
2748010 2 18048014544472340567
404807 78 18115320982292183033
427121 178 17411654327281173081
4340502 62 17832725482187787897
484985 159 15977278719315162894
576247 118 18055381237881577510
5845 1 14805178175464881757
7364860 26 17400932293350145995
81228 2 18269297727535062673

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
4.23
3.27
1.57
2.14
1.29
-0.12
-2.25
-1.07
-2.66
1.18
0.44
0.18
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.835

> <PUBCHEM_SHAPE_VOLUME>
211.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$