10424294
  -OEChem-03242300203D

 35 37  0     0  0  0  0  0  0999 V2000
    0.9841   -1.5068   -0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    2.8894   -0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -2.5782   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.7113   -0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    1.9781   -0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -2.3286    0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.6054   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    0.6691   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -0.7479   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -0.6500   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    1.5434   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -1.2405   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -0.2900   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    1.0780   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    1.6970   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -1.0240    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137    1.3515    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    0.0141    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744    3.5124    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -3.3434    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520   -0.9177    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    2.7426   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    2.1377    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -0.2124    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524    1.4915   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938    4.5602    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    3.0339    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    3.4753    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491   -2.3569    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -3.6506    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -4.2442    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961   -2.7872    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892   -1.7332    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861   -1.1932    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578   -0.0036    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10424294

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.28
10 0.14
11 0.08
12 0.08
13 0.08
14 0.08
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.45
29 0.45
3 -0.36
4 -0.36
5 -0.53
6 -0.53
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 1 7 8 9 10 rings
6 7 9 11 12 13 14 rings
6 8 10 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
8

> <PUBCHEM_CONFORMER_ID>
009F0FE600000002

> <PUBCHEM_MMFF94_ENERGY>
76.9302

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411694392212107036
10616163 171 18338237197250243806
108231 29 18412543240900590129
10967382 1 18410854403829990158
1100329 8 16896802363634806899
11578080 2 16914243263909282443
12553582 1 18339636857918391486
12788726 201 18410573959814307480
13027679 85 18269553999934207357
13140716 1 18267027163431462313
138480 1 15601456625351780009
14787075 74 18042971075829500315
14790565 3 18410582764656149441
15196674 1 18410291380630133196
15442244 35 18266737974925446954
15475509 84 17836679639876339979
16945 1 18266173027490466781
17492 89 18337670806833138290
17804303 29 18339927009235572334
19591789 44 18409449163614099043
20510252 161 18341049627307482817
20739085 24 18192740915248395001
21029758 11 18342167908433017605
21029758 27 18260555571139646701
21267235 1 18409737270083527318
21501502 16 18411982425672340020
221490 88 18337676317533972742
2334 1 18411134727945525493
23402539 116 18271516559570187183
23557571 272 18342749532978004300
23558518 356 18194130624635859136
23559900 14 18269828740892412002
2748010 2 18197493133178211588
335352 9 18194680358958930980
34934 24 18339636870972306318
350125 39 18266746770633620164
352729 6 18124027932101961325
5104073 3 18410571743484667000
7364860 26 17836925976971246329
81228 2 18339939133569604608
8809292 202 18335421321953694770
9709674 26 18412546509502824678

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
7.08
3.51
0.76
1.75
0.57
0.12
-1.62
0.41
-0.99
0.86
-0.29
0.08
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.446

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$