71296124
  -OEChem-04262401323D

 43 45  0     0  0  0  0  0  0999 V2000
    2.5323   -0.5303    1.1735 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    1.9807    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178   -2.1857    0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    2.0292   -0.7464 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -4.8567   -0.6399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.8754    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952    0.8614    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    1.9850   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.1588    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -0.1995    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    0.9913   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875    1.9473    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -1.5309   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    3.0583   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -2.7971    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    3.0478   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -1.2242    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    1.0378   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -1.1529    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -3.6402   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124   -0.0193   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.5232    1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030   -2.0421    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -1.0899    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -1.7943   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -0.9347   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -3.3916    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -2.5315    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    3.9323   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    3.9050   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   -2.1140    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903    1.9159   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -3.0675   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -3.9143   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605    0.1113   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -4.6143   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -5.3809   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    3.6099    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211    2.0874    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    2.3013    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8062   -2.9559    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4645   -1.9623   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549   -1.2092    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 24  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71296124

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
23
19
22
14
10
17
21
16
12
6
18
2
9
4
3
11
8
7
5
15
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.33
10 -0.15
11 0.31
12 0.08
13 0.23
14 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.27
21 -0.15
22 0.28
23 0.28
24 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
35 0.15
36 0.36
37 0.36
4 -0.62
5 -0.99
7 0.1
8 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 4 6 8 9 10 11 rings
6 6 7 8 12 14 16 rings
6 9 11 17 18 19 21 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>
043FE47C00000001

> <PUBCHEM_MMFF94_ENERGY>
83.6637

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17822864211284854344
11578080 2 16372944666271902236
11963148 33 18044650047498027954
12107183 9 18126581024520119769
12293681 25 17896622715408626330
12788726 201 17539694599492947578
12839892 36 18123173869581377720
13140716 1 18263914458497444217
13533116 47 18272652381141809339
13540713 4 18335689503911789349
13955234 65 18201716301695848370
14251740 57 18413107268569322179
14863182 85 18263930006874914228
14866123 147 17764030160115323177
15196674 1 18260258686031287409
17492 89 18411138043776588763
17859628 70 18339084903139315614
17909252 39 18411143519943871722
18681886 176 17972879443697161588
1979834 28 18340479084263222264
20028762 73 17978789343669176047
20286276 3 18338801104538396712
20645477 70 18261669376302318259
20693207 138 18188487965184480646
21033650 10 16660924353229220493
21197605 99 17612600329402766443
21267235 1 18042404801788053017
21279426 13 18187635878992729895
21285901 2 17895185649268241445
21307412 95 18051408470764274143
221490 88 18408323272064881018
22182313 1 18261941994729709469
22224240 67 17984695886322450992
23379529 103 18339083674795181926
23559900 14 18337946783971368588
335352 9 18192429667737801757
3421961 26 18412263922023816250
4280585 95 18117836591380657362
5104073 3 18409162217155009217
5309563 4 18268150859662068039
59755656 215 18337676424844825796
6669772 16 18199757015542353860
9709674 26 18188209909334287171

> <PUBCHEM_SHAPE_MULTIPOLES>
455.48
11.2
4.87
1.01
9.54
3.96
0.11
10.58
0.85
-8.34
-1.42
-0.68
-0.09
2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.931

> <PUBCHEM_SHAPE_VOLUME>
256.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$