7305
  -OEChem-04252402173D

 27 26  0     1  0  0  0  0  0999 V2000
    2.0493    0.1643   -0.0624 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.2225   -1.3903   -0.2213 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    0.3903   -0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    0.8791   -1.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    0.2059   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -0.2953    0.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0295    1.7322    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -0.1246   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -0.4640    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -1.7957    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    0.6981    1.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -0.0409    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    2.0172    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315    2.0985   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175    2.2624   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    0.3351   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    0.2485   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044   -1.2042   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070   -0.0227    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -1.5359    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -0.3351    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -2.1334    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -2.3856    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -2.0627   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    0.6494    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963    1.7302    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.0613    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7305

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 1.3
2 -0.33
3 -0.55
4 -0.7
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 5 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00001C8900000003

> <PUBCHEM_MMFF94_ENERGY>
23.8558

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334298703628271649
12897270 3 17632284705342522845
12932764 1 17846779602510399109
14325111 11 18334583420946633309
14390081 3 18201993322316874881
15310529 11 18343310244810112079
15775835 57 18060422399842058777
16945 1 18341324599692930233
170605 34 17313957436454127580
18186145 218 17346599672818190201
19973954 147 18334863766273300021
20645464 45 18059002994929085632
21028194 46 18341613693910066563
21040471 1 18410290319973664610
21524375 3 17624136001816754305
230 275 18336537261894324306
23235685 24 18336552693416406605
23552423 10 18262801744150502611
3248919 1 18259977158855345777
369184 2 17917987282945292505
5084963 1 18410578348891003955
8030462 33 18342170051093943797
81228 2 17766271359754991106
9939556 21 15626230129795225553

> <PUBCHEM_SHAPE_MULTIPOLES>
211.21
4.66
1.48
1.24
0.89
0.15
0.01
-0.75
0.03
-0.13
-0.13
0.13
-0.15
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.505

> <PUBCHEM_SHAPE_VOLUME>
139.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$