68649552
  -OEChem-04262407263D

 29 30  0     1  0  0  0  0  0999 V2000
    2.5599   -1.1588   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -0.4846    1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    1.2483   -1.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832   -0.1268    0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    2.0616    0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -0.2286    0.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699    0.9755    0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -1.3692   -0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -0.1514   -0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -0.3296    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3675    0.8508   -0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7460    0.2596   -0.5355 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1893   -1.4982   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    0.4682    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.9992    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -1.3638    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070   -0.1521   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    1.7224    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    0.6370   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -2.4400    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.6542   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.0105    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    1.5344    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -1.2124    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    1.9887   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -2.3192   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068    0.0270    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -1.0136   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058    0.7115   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68649552

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.58
11 0.28
12 0.28
13 0.28
14 0.28
15 0.84
16 0.45
17 0.71
2 -0.68
24 0.4
25 0.4
26 0.06
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.42
7 -0.66
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 9 donor
5 1 10 11 12 13 rings
6 6 7 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0417825000000001

> <PUBCHEM_MMFF94_ENERGY>
59.8126

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.958

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411136947989800325
11401426 45 18334852835554937044
12236239 1 18040432196053944651
124424 183 16298389062902963612
13380535 76 18411140237982696054
14115302 16 18262243321403568557
14993402 34 17894353293496715836
15536298 74 18271529693501238742
15775835 57 17418372506314017175
16945 1 18337126608563785420
17862501 102 18335133177235216800
18175812 5 17560795588838747440
18522853 276 18410856564024596553
200 152 17703788119876783263
20201158 50 18413110571620290071
20279233 1 18131638897528572623
20344682 1 17489869340726343101
20510252 161 18130228142901513569
20645477 70 17631738166522878766
21267235 1 18410583889441299583
21501502 16 18128542552493899178
23402539 116 18411409639784992030
23402655 69 18272365331239324701
23557571 272 17917438596362392600
23559900 14 18129662994188392046
2748010 2 17979921832271628385
296302 2 17275106132508655927
528886 8 18412825806440206746
57005193 9 18409442592224374551
69090 78 18343581845572873087
7364860 26 18198904897339519425
9709674 26 18272097066965234382
9981440 41 17178847437478347328

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
7.23
1.5
0.93
0.19
0.1
-0.06
-0.35
-0.06
0.36
0.11
-0.44
0.06
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.728

> <PUBCHEM_SHAPE_VOLUME>
165.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$