71231918
  -OEChem-04262412303D

 34 37  0     1  0  0  0  0  0999 V2000
   -4.2711   -1.2896   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    1.4506   -1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    2.2302   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -0.0110   -0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -3.1699    0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -2.3311   -0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -1.7857    0.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -0.5153   -0.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4990   -0.4459    0.1095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1928    0.6198    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    0.9809    0.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2422    1.9105    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.4423    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    1.6910    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -0.8709    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -2.0461    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.5365    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -1.0935   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    1.2874   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    0.0099   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548    1.3999   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -0.5147   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.8263    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064    0.9981    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    1.7564    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    2.9553    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    2.4692    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -2.5844    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    2.5618    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966   -1.2354   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363    2.3473   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637    1.6231   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    1.6443    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.0105   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71231918

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 -0.17
11 0.28
12 0.14
13 0.03
14 -0.29
15 0.09
16 0.54
17 -0.15
18 0.08
19 0.08
2 -0.68
20 0.08
21 0.56
27 0.15
28 0.37
29 0.15
3 -0.36
30 0.4
31 0.4
34 0.45
4 -0.36
5 -0.57
6 -0.53
7 -0.73
8 0.44
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 3 4 19 20 21 rings
6 13 15 17 18 19 20 rings
6 7 8 10 13 15 16 rings
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
31

> <PUBCHEM_CONFORMER_ID>
043EE9AE00000001

> <PUBCHEM_MMFF94_ENERGY>
55.9837

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.184

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17256809988730512139
10498660 4 18409165502356720461
10616163 171 18343023323773068439
10967382 1 18410859836990032344
11370993 70 18409726291941338336
11471102 20 18337388227843324718
11578080 2 12469492767617789319
12553582 1 17473547945500930387
12788726 201 17273981229783949777
13140716 1 18337680697851975970
13380535 76 18411421747709255874
13583140 156 16733539541280248481
138480 1 17905892470441286354
14787075 74 18267865163196085719
15196674 1 18411420604815165626
15309172 13 18335709338012434689
15420108 30 16473203410733339744
15442244 35 18196657293755829010
15536298 74 18271810077566584670
16945 1 18267595778346312306
17492 89 18341333310172443711
18186145 218 18339367365879461204
19591789 44 18410577253790621834
200 152 18202844378713467445
20510252 161 18196942286136766515
20645477 70 18340486647415904007
21267235 1 18340779203234151766
21501502 16 18341614771983729171
21524375 3 18411700997665962914
221490 88 18337963306711102123
22393880 68 18339360764514675556
2334 1 18411422816744409224
23402539 116 18343578568555076300
23402655 69 18342738498621575101
23559900 14 18272653463721331488
25 1 18409448063775072778
25147074 1 18058444306248015937
2748010 2 18336842947364526450
3091708 16 9048011442800804074
335352 9 18123192294563816110
350125 39 18265060304606637289
352729 6 18193849364444527546
4028521 119 18411417332155808597
4280585 95 17410224906299523182
474 4 18336267864117814641
5104073 3 18410576171310930787
58051976 378 18341611486434253836
633830 44 18200886058405050461
69090 78 18410574028327964458
7364860 26 18197220252257318062
84936 182 18272930501348206848
9709674 26 18342185483112210278
9981440 41 18265890444623379402

> <PUBCHEM_SHAPE_MULTIPOLES>
391.97
8.2
2.7
0.78
0.46
1.22
0.04
-3.28
1.45
0.46
-0.29
-0.56
-0.18
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.968

> <PUBCHEM_SHAPE_VOLUME>
203.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$