69647306
  -OEChem-04272400503D

 24 25  0     0  0  0  0  0  0999 V2000
    4.9750    1.5132   -0.1078 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    2.2780   -0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -2.0597    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    1.5296    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -1.8917    0.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    0.2752   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -1.1195    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    0.9000   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    0.1406    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -1.3571    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    1.0211   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -1.7620    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958    0.7539    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297    0.3837   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.0062    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    0.4009   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -2.9026    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    2.1079   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -2.8462    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -1.5201    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -0.2513   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -0.1069   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    1.3191   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    2.6072   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69647306

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.62
11 -0.15
12 -0.15
13 0.49
14 0.08
15 -0.15
16 0.06
17 0.37
18 0.15
19 0.15
2 -0.53
20 0.15
24 0.45
3 -0.57
4 -0.57
5 -0.55
6 0.03
7 0.12
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
29

> <PUBCHEM_CONFORMER_ID>
0426BBCA00000001

> <PUBCHEM_MMFF94_ENERGY>
43.7563

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18114175367192611205
10411042 1 17113539771541441842
10498660 4 18409169943737818604
10608611 8 18411135835904656448
10967382 1 18338235968577931850
11132069 177 18335417984964370888
11471102 20 18409725136747908828
11543360 7 16271920554016165908
12382932 28 18411139138591926586
12390115 104 18198361721979998944
12403814 3 17530678827108670909
12491281 212 18411990143285362091
13140716 1 18336550425737439474
13214271 11 18339640152459001006
13380535 21 18410865347322459138
13380535 76 18411134719012913806
13897977 150 18411135839919905972
14144814 61 18410857620544249585
14897335 6 18410290315773558366
15196674 1 18410012156685809894
15219456 202 18413113874645410414
15442244 35 18194681458618563218
15536298 74 18341896273310570182
15775835 57 18411142433063983488
16945 1 18265051327761050114
18186145 218 18338519625239741084
200 152 17846774130743137206
20510252 161 18271251619927428834
20645477 70 18343019952571952894
21267235 1 18410583885135951662
21501502 16 18410853265758914034
2334 1 18337674229652599555
23402539 116 18269261396390914252
23402655 69 18270953566709394877
23463225 33 18408041788572043274
23557571 272 18200045069796804486
23559900 14 18342179964938688142
2748010 2 18410579521385765031
3312278 4 18411421747487476040
335352 9 18338235938861450734
34934 24 18335976528059657516
474 4 17822016458202993164
4990 188 17918003776147425108
5104073 3 18408885157414962058
528886 8 18410849954022429434
53812653 166 18342173393016434528
58051976 378 18411982464517222804
633830 44 18200318693103728285
69090 78 18411694361836034623
7364860 26 18341896230587977894
9709674 26 18270966739194918950

> <PUBCHEM_SHAPE_MULTIPOLES>
318.62
7.83
2.2
0.74
3.86
0.37
0.05
-3.23
0.7
-0.06
-0.14
-0.31
-0.14
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.608

> <PUBCHEM_SHAPE_VOLUME>
183.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$