248144
  -OEChem-06181322273D

 25 24  0     0  0  0  0  0  0999 V2000
    0.8429    0.4890   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -0.3161   -0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    0.2882    0.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    0.5421    0.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402   -0.0256    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    0.2818   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    0.6776   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -1.5343    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    1.9346    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -0.4791   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -1.8582   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374    0.3492    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530    0.3171   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    1.7579   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    0.5095    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -1.9545   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -2.0417    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -1.7721    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    0.1033    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    2.0852    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    2.5550   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    2.2253    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.5885   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139   -1.8921   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -2.1342    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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 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 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
248144

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
14
4
10
15
16
6
17
13
9
12
2
18
5
8
11
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.57
11 0.06
19 0.37
2 -0.57
3 -0.43
4 -0.36
5 0.06
6 0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
3 5 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0003C95000000001

> <PUBCHEM_MMFF94_ENERGY>
17.013

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16702299074471356385
11062470 55 17822006540558776796
12716758 59 18128820750410517609
12897270 3 18339361971600893464
12932764 1 18202002122873539576
14325111 11 18411418367248078248
15775835 57 18340778056514618937
20201158 50 17703793634504190567
20653085 51 17022899013221641533
20871998 184 18131074878423804319
23402539 116 18201145595021096605
23552423 10 18191585474207927845
23598294 1 18342746169517471281
29004967 10 15984830341109468169
3248919 1 18337664239901203226
3312278 4 18336266859079831491
369184 2 18272650125719229401
75552 356 18341614844945380078
8030462 33 18334585633028864048

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
5.12
1.67
0.86
1.14
0.19
0.14
0.35
0.17
-0.6
-0.19
0.19
-0.09
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
384.491

> <PUBCHEM_SHAPE_VOLUME>
128.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$