132310119
  -OEChem-06192423283D

 27 28  0     0  0  0  0  0  0999 V2000
   -2.8644   -1.4132   -0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7454    0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -0.1955   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.3276    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -1.1435    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    0.0540   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -1.0181   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    1.3564   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -0.7878   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.5868   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    0.5147   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701   -0.1972    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    0.4528    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4205   -0.2825    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -0.1911   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205    0.8441    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    0.6969    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495   -1.7668    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -1.6067    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -2.0368   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    2.2005   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -1.6682   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    2.6071    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936    1.7244    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604    1.5318    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857    0.2007    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111   -1.3630    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132310119

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
3
8
5
9
4
6
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 0.12
12 0.62
13 -0.14
14 -0.3
15 0.1
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.55
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
3 -0.07
4 -0.2
5 -0.2
6 -0.03
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 2 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
24

> <PUBCHEM_CONFORMER_ID>
07E2E46700000001

> <PUBCHEM_MMFF94_ENERGY>
39.0804

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342177769203000134
11401426 45 18413666920140210741
12032990 46 18411421674778987150
12251169 10 18413672417819707935
124424 183 18186803586691113515
12815109 37 18409446985796310329
13675066 3 18201719561043229973
13690532 89 18334576828229830232
13862211 1 18410289198860879103
13922767 16 18201719578239105440
14115302 16 17240777193398757762
14123238 8 18060700593527000317
14252887 29 18059867129364139350
15048467 5 12751232614802976506
15196674 1 18339081609136841407
15375358 24 18130791135656706711
17834076 25 15698000738671780428
18186145 218 12757153518993348006
18522853 276 18343585135565275073
200 152 18202560683718485309
20279233 1 18273222997284669735
20645477 70 18408044013264992934
20871998 22 18199195001005235126
21267235 1 18409738326682476750
21501925 9 18411418410414080892
22485316 2 18408038520138776370
23402539 116 18343295956055480549
23402655 69 18343016650105910661
23559900 14 18410012157017982930
26918003 58 18114183042494120619
4047638 21 12319733670476265902
4072396 5 18339351981459763034
42 15 18335139786614937099
42788 4 18410856555350103521
465052 167 18260272953316643314
4990 188 12179840581033392056
5104073 3 18340492282776721011
5374978 207 18412538804494545304
57005193 9 18342173354346040927
8809292 202 18187651348763686715

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
10.16
1.34
0.69
5.56
0.13
-0.02
-1.85
-1.82
-0.32
0.02
-0.28
-0.02
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
577.045

> <PUBCHEM_SHAPE_VOLUME>
158

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
