29970331
  -OEChem-05042411203D

 29 29  0     1  0  0  0  0  0999 V2000
   -1.2842   -1.5825   -1.3609 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    1.0203   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.2372    1.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    2.4975   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    0.8532    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -0.6870   -1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    0.3989    0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    0.1533   -0.0932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1813   -1.1904    0.4190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2670   -1.3857   -0.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1251   -0.1627    0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2392    1.2994    0.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5329   -0.3001   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -0.0453   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4480    0.3685    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    0.0945   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -2.0064    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -2.2788    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -0.0212    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    1.4593    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -1.1840    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144   -0.3614   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    0.8775    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902   -2.1156    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    3.2408    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    0.7423   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.0536    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   -0.1019   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580    1.4553    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29970331

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.34
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 2 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
01C94F9B00000001

> <PUBCHEM_MMFF94_ENERGY>
26.3694

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18260829310442199372
11132069 177 18411138038985476488
11401426 45 18412257341980781997
12032990 46 18411145748588968331
13024252 1 17531249482275508458
13221675 6 18408321086042506955
14115302 16 17530973505447708810
14713566 1 18201719587177063403
14911166 2 18408316705397320333
14943859 89 18334012800123716195
14993402 34 18342167869788582175
15048467 5 17203611484050178153
15775835 57 18333447629629907323
16945 1 18336273391914687379
17846911 113 18407757032393260472
18186145 218 17749386005299722190
18511873 20 18408886273594787733
187816 3 18186523206867753330
200 152 16056883516132574142
20201158 50 18202567289341302286
20279233 1 17918279761960687422
20645476 183 17313682545483141326
21501502 16 18050005789910501780
22112679 90 18122873573831622755
22344851 262 18130505335489621454
23402539 116 18340195363044937142
23559900 14 18409731786053615124
2748010 2 17973722772961122785
528886 8 18343578551248625851
53655031 270 18187923937131016241
69090 78 18131066039117131110
7364860 26 17983856971429216568
81228 2 18337123263175126312

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
6.4
1.66
1.01
2.04
0.53
0.08
0.64
-0.44
-0.44
-0.09
0.28
-0.43
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.142

> <PUBCHEM_SHAPE_VOLUME>
156.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$