2733661
  -OEChem-06042102433D

 29 30  0     1  0  0  0  0  0999 V2000
    2.1402   -1.5699   -1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -1.7037    0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    0.9965   -0.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.9164    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    0.8610    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    0.4840   -0.2738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5248   -0.3767    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -0.3083    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.7573   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    1.9763   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    1.9261   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -1.5453    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    0.6892   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -1.0275   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -1.5953    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424   -0.4801   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    1.9458    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    0.3037    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.8736   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239   -1.1751    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    2.8923   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    2.8095   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -2.4291    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    1.5487   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790    2.0138    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    0.7759   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -2.5053    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933   -0.5197   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -2.5473   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733661

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
10
7
16
13
11
8
6
9
14
15
4
12
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 -0.15
16 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.36
26 0.36
27 0.15
28 0.15
29 0.5
3 -0.99
4 0.14
5 -0.14
6 0.33
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0029B65D00000001

> <PUBCHEM_MMFF94_ENERGY>
37.2272

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.605

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18041005050302326877
10618630 7 18410857663446462685
11543360 7 14273737399734572763
12032990 46 18335984250732524835
12670546 177 17895475941728492788
13296908 3 18410011048135757307
13583140 156 15051725353370698043
14790565 3 17977950081975886853
14911166 2 18188197789237193093
15196674 1 18410011018023448391
15219456 202 18341610429771812289
15375358 24 18410569630165441400
16945 1 18115010970882409225
17834074 16 18412545422406119387
18186145 218 17022900159582088377
19141452 34 18271810163914622335
19862831 5 17312821558842319202
200 152 17775564238716493440
20201158 50 18342177743586183582
20279233 1 18411701010550722072
20281475 54 18412830191675630177
20374829 77 18409444760992922338
20645476 183 16660363697036203099
20645477 70 18201718440151984478
20871998 22 18337390547437063385
20871999 31 18259703397914393973
21501502 16 18341620252668246280
22213442 358 18337673134667820317
22485316 2 18341611542147203913
22721475 48 18341900675024210121
22802520 49 18412823568894133985
23402539 116 18113890598492819004
23403322 49 18339361859900491446
23557571 272 18407762525714772700
23559900 14 18409161083278101120
2748010 2 17972306576505134233
2871803 45 18409449180851886558
4921388 177 16660656179966601299
5104073 3 18411981338649950136
58051976 378 18410294744117235092
7364860 26 18050005790048184321
81228 2 18261397719457926793
83771 10 18343303690679546761
8809292 202 18335986389141233891
9709674 26 18341335474803623870

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
7.7
2.01
0.85
2.05
0.03
-0.02
-2.51
-0.95
0.07
-0.12
0.12
-0.08
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.599

> <PUBCHEM_SHAPE_VOLUME>
172.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
