3383009
  -OEChem-05092413553D

 27 29  0     0  0  0  0  0  0999 V2000
    0.9150    2.8115   -0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    3.5080    0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697   -1.1401    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -0.8811    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -0.0465   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.4617   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    1.2616   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    1.5118   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -2.4366    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -1.8913    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -0.2657   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    0.7480   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -2.6405    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.5928    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -1.5545   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -0.2725    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    2.4188   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -3.3253    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -2.9436    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    0.5372   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.7722   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -3.6504    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -2.3962    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591   -1.7086   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -0.0359    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    2.3080   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.3952   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3383009

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.42
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.06
27 0.45
7 0.09
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00339EE100000001

> <PUBCHEM_MMFF94_ENERGY>
66.8683

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.42

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18124568944507401218
10411042 1 18338517559530224934
10493431 412 18053387595667640337
10967382 1 17977948221605363222
11578080 2 17242700231147132956
116883 192 18413111640824612367
12035759 4 17971782057692309428
12553582 1 18338521948827883334
12730499 353 17180524781321848261
13027679 85 18338797952385381221
13140716 1 18193839472891894762
13380535 76 17908135482418886125
13583140 156 14261354617798853199
138480 1 15672666495966409961
14178342 30 18264474114843491090
14790565 3 17472148748309227981
15001771 113 18337676415885677881
15042514 8 18120375354527386514
15309172 13 17691131435181580904
15442244 35 18264767649909520698
16945 1 18410575110469812478
193761 8 18410293635519852356
19591789 44 17258786918888772222
20510252 161 18271242720749916712
20645477 70 17687170303357534935
21029758 11 18339633547015798391
21041028 32 18265067992803845251
21267235 1 18337963388426406274
21501502 16 18336266722136529142
221490 88 17831019392133664203
22721475 48 18410014381062189822
23184049 29 18410291410932294038
2334 1 17761775465271809284
23402539 116 18341881974826651231
23463225 33 18265898136376971382
23557571 272 18200602402165130710
23559900 14 17910673169212359766
238 59 16526910193841687285
2748010 2 18194685864890674270
3091708 16 9134404508196205041
335352 9 18410292475994539023
34934 24 18267575982494151646
352729 6 17978791207679103589
427121 178 16051583771255013315
54173680 148 18338235964119408274
58807428 26 17761770659161253090
7364860 26 17834958950711054267
81228 2 18334860506366566904
8809292 202 18260831552500056714
9709674 26 18271242695370788838

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.05
3.55
0.61
1.96
2.09
0
-2.38
0.02
-1.77
0.16
-0.01
-0.01
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.56

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$