25181243
  -OEChem-04242406323D

 29 31  0     0  0  0  0  0  0999 V2000
    0.6857    1.7678    0.2855 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -1.0602   -0.2310 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -2.0072   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586   -0.3989    0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    0.2131    0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -0.2855   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    1.0871    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.0590    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -0.8185   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238   -1.0337   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.7544    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -1.1358    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    1.0997   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -0.3693   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    1.0169    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -1.2900    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.9456   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -0.2493    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3356    0.7048   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -2.1062   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    2.8272    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -1.9555    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    2.0375   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552    1.5207    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -2.2195    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    1.7913   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3881    0.4121   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364    0.9230   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041    1.5852    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25181243

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.09
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.28
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.36
5 -0.19
6 0.09
7 0.1
8 0.12
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
01803C3B00000002

> <PUBCHEM_MMFF94_ENERGY>
66.4689

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18341894108119577752
11578080 2 13697311844287778948
12011746 2 18408887325756267343
12107183 9 17691972561608023817
12236239 1 17203609289675174365
12403259 415 18261383442902050485
13081056 2 18409446994439271772
13533116 47 13686031864599355092
13862211 1 18413105035697803710
14341114 176 18335708260044286473
15196674 1 18338799021468156499
15242439 84 18334013895398301363
15375358 24 18407761447814910459
17834072 33 18060416954250691567
19141452 34 18340487863276699087
200 152 17989486329708913633
20645477 56 18113334190043511093
20645477 70 18272371940946235846
21267235 1 18411427197605867178
21279426 13 18193837046267118476
21682296 61 17844258332845277270
221357 26 18341610399696926957
221490 88 18263933309345847826
2215653 11 18411415111942423413
23402539 116 18335696165901502447
23402655 69 18272088318148026461
23557571 272 17603866654939109509
23559900 14 18408881871142604624
26918003 58 18413389847362592867
2871803 45 18407759218426183984
29717793 49 17632582629970273596
3004659 81 18259985955707873856
335352 9 18411138034616643566
351380 180 18409728482237301443
3545911 37 18333450937092276783
4072396 5 18338223899946885178
4073 2 18041284364815743794
4214541 1 18409449167898490777
42630746 31 17988646276860615878
42788 4 18410573989857894573
5104073 3 18410576227198246659
542803 24 17203896262220547593
59755656 215 18336267847122964622
633830 44 17677327345962309066
69090 78 18341893029982748071
77779 3 18408887364511219088
9709674 26 18190465054500279994
9999458 23 18113899386180393238

> <PUBCHEM_SHAPE_MULTIPOLES>
370.87
12.66
1.72
0.67
5.81
0.07
-0.02
0.28
0.91
-0.76
-0.05
0.12
0.01
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.055

> <PUBCHEM_SHAPE_VOLUME>
207.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$