29970335
  -OEChem-05072412343D

 29 29  0     1  0  0  0  0  0999 V2000
    1.3237   -1.6350    1.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    1.0034    0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -2.1815   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    2.4766    0.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    0.8457   -0.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -0.6663    1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    0.5855   -0.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734    0.2190    0.0515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1547   -1.0490   -0.6358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2915   -1.3273   -0.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1606   -0.0953   -0.4715 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3167    1.3791   -0.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5899   -0.3277   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600    0.1072    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624    0.6656   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.0149    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -0.9368   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1991   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    0.1870   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.7109   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -1.1637   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -0.5240    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    1.1809   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -2.9517   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    3.2856    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2516    0.6727    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    0.4769   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701    0.1849   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278    1.7426   -0.4805 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>
29970335

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
01C94F9F00000001

> <PUBCHEM_MMFF94_ENERGY>
24.5085

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272653424285787215
11132069 177 18342733035607608910
11471102 20 18411696565048665157
12032990 46 18412272717900456774
12500047 106 17603581929020327747
13221675 6 18413107260100187174
13380535 76 18413952788847899142
14252887 29 18059305291796626679
14911166 2 18342740723662379060
14943859 89 18410293640183837902
14993402 34 18202560683370299935
15775835 57 18407758136152532159
16945 1 18343027683359630356
17846911 113 18413384328672502160
193761 8 17764868391559916492
20201158 50 18334577910841209195
20279233 1 17968100802741975843
20588541 1 18342742918374816934
20645477 70 18338510816657910759
21256008 23 18341058479314045145
21501502 16 18051978318012717902
2334 1 17908702074668247564
23402539 116 18201992218794908758
23402655 69 18269261388682188253
23419403 2 15325237782557405991
2748010 2 18126001817635395468
3312278 4 18335424538952550473
353137 74 18339080393671802024
528886 8 18272365390983822638
53655031 270 18410291368029963936
537710 114 18411142441617313268
53812653 166 18412259562420760922
53812653 8 18340205194093273668

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
6.47
1.85
0.82
1.38
0.11
-0.07
1
0.51
-0.21
-0.24
0.22
-0.1
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.42

> <PUBCHEM_SHAPE_VOLUME>
156

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$