14113
  -OEChem-04252407033D

 26 26  0     1  0  0  0  0  0999 V2000
    1.9946    2.5417    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343    1.7999   -1.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -2.7867    0.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -0.8673   -0.2620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5707   -0.4236   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    0.1859    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -2.2781    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -0.8204   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    0.3586    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984    1.5641   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.4149   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    0.7639    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885    0.3770    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -0.9225   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.2407    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735   -0.1093    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -2.9864   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -2.2746    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -1.4380   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    0.6576    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -2.2163    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -2.7031   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -0.7167   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    1.3737    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206    0.6909    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    3.4366    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14113

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 -0.15
19 0.15
2 -0.57
20 0.15
21 0.36
22 0.36
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.99
4 0.14
5 -0.14
6 0.06
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000372100000002

> <PUBCHEM_MMFF94_ENERGY>
29.4113

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337106873289267718
12326174 3 18040424478235168802
12423570 1 9032685904382343367
13898156 1 17918269844485587879
15775835 57 18271533107858028421
16945 1 18411412903991596915
17357990 137 17558857016900792385
20361792 2 18120369852489780758
20559304 39 18272371940756026315
20645476 183 18201719561607804335
20711985 327 18197492931225526022
20871998 184 9186097484793244236
21028194 46 18190742135772828369
21061003 4 18044656399469256483
21130352 189 18047470024139164469
21524375 3 18127413569011690484
228727 97 17845091960015863301
23552423 10 18342734126650751295
2748010 2 18047202018259034742
305870 269 18338794615000710776
3071541 236 17618767498569763328
353137 74 17987516099134626137
369184 2 15431144963206542333
63268167 104 18410293566736714800
6992083 37 17841715101877161395
7364860 26 18342174457862381554
81228 2 17254278921510426330

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.12
2.49
1.11
2.03
0.28
-0.11
-0.05
0.09
-2.92
0.12
0.33
-0.26
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.086

> <PUBCHEM_SHAPE_VOLUME>
143.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$