7029
  -OEChem-04262418133D

 34 34  0     1  0  0  0  0  0999 V2000
   -0.0853   -2.4574    0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    0.4184   -0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -0.5293    0.8326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7022   -0.2828   -1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    1.1765    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -1.2338    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -1.5417    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    0.6741   -2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    1.9015    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.4254    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.7672    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.9046   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    1.5224    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -0.1493   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294    1.0642   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -0.0638    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336   -0.9951   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.8402   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    0.5873    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    1.9671   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -1.1032    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -2.2067    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -2.2158    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.5016   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    1.0885   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    0.1574   -3.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269    2.4385    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    1.2439    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    2.6519    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    1.1442    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -1.8442   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    2.4654    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -0.5052   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    1.6520   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7029

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
22
30
20
28
16
32
15
4
21
13
7
14
12
18
11
31
2
5
27
23
24
33
26
19
29
25
10
17
8
3
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.81
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.27
5 0.27
6 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 cation
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001B7500000009

> <PUBCHEM_MMFF94_ENERGY>
41.343

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 17605275292516803636
12202030 40 15267051545859015559
13299463 15 16199879465331542300
13693222 7 18041287637670116871
13764800 53 18189350098565480339
14181834 199 18261107409923080210
15775835 57 18408887317235060209
16945 1 18046070624952007003
17357990 137 17676779750553965980
18186145 218 18413672400634745793
18522851 268 16845300440136327333
18981168 100 17969809512056256424
20279233 1 15338822141534137477
20511035 2 18114188535821031050
20559304 39 18267584594119591915
20671657 53 16342042895983330164
21028194 46 18259987050481598211
21130352 189 16950841384560204830
21731516 1 11815631739246398268
21947302 44 17988646323999721760
22169311 14 13623521359979198837
22802520 49 17844834562219781735
22854114 111 18335983078053647737
230 275 18114188531356868596
23175994 123 16082492138170415130
23402539 116 18129646638330313300
23419403 2 15310348453960958150
23557571 272 17984428700284910087
2748010 2 18337399321807368355
305870 269 18334288760520622450
430814 3 16952851433602292004
5262128 65 17346334677599780856
549884 4 18128836177954351504
7364860 26 18270957925790093610
8030462 33 18408329873519136347
81228 2 17832446545162034011

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
5.41
1.93
1.68
2.56
0.16
-1.29
-2.06
-0.46
-0.53
0.76
-1.42
-0.2
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.621

> <PUBCHEM_SHAPE_VOLUME>
174.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$