59631261
  -OEChem-04262416093D

 28 29  0     0  0  0  0  0  0999 V2000
    4.7216    0.3466   -0.0051 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -2.2098    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    2.4926   -0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    1.7624    0.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -0.0185   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    0.1362    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -0.8718    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -0.6108    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    0.7240    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    1.5604   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -0.7649   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475   -0.7332    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -1.6147   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    1.0519    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -1.2907   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    0.0403   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    0.9533   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -1.8233   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -0.2947   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976   -0.7243   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -1.7945    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411   -0.6759    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -0.2496    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    2.7183    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -2.6658   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    2.0895    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562   -2.0825   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -2.3305    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59631261

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 0.62
13 -0.15
14 -0.15
15 -0.15
16 0.19
2 -0.53
24 0.37
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.57
4 -0.55
5 0.14
6 -0.12
7 0.05
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
038DE69D00000001

> <PUBCHEM_MMFF94_ENERGY>
40.5633

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339640049422328024
10967382 1 18338799034358287626
11132069 177 18272644666715666754
11206711 2 18337108969154323549
11471102 20 18410288120760466086
12032990 46 18408611365544048787
12932764 1 17704059682026776738
13140716 1 18122628515766115752
13221675 6 18411139147218920610
13380535 76 18410854378155651526
14144814 61 18409731733696440642
14325111 11 18338517422264597732
14576447 43 18129082593445614295
14614273 12 17970905566589014677
15196674 1 18338798914399857696
15209294 21 17846511291882894409
15219456 202 18128822954034643606
15309172 13 18343588438564073563
15442244 35 18121778335928310754
15536298 74 18270962341438272062
16945 1 18410575119043942280
17844478 74 18261120664112664225
193761 8 17834113048401888723
200 152 18201428186620511493
20201158 50 18408321098758740170
20510252 161 18272090448547056480
20645477 70 18339916009545213847
21029758 11 18343293790759285209
21029758 27 18187938312392226853
21267235 1 18410865381555785358
21501502 16 18266456508137607888
2334 1 17689998255283695500
23402539 116 18341040878432558303
23402655 69 18341605984665400997
23463225 33 18408605842437483268
23493267 7 17458615710217482273
23559900 14 17983008956676486894
2748010 2 18266740173278705252
3286 77 16773224210335080403
353137 74 18334571317691844051
5104073 3 18338233748517697176
528886 8 18411977001039078394
57096353 35 18409450293211285580
69090 78 18272928345116329222
7364860 26 18268993266363440760
8809292 202 18187651369964333642
9709674 26 18412548682661246374

> <PUBCHEM_SHAPE_MULTIPOLES>
305.28
6.7
2
0.81
2.01
0.46
-0.01
-0.85
-0.02
-0.39
-0.01
-0.78
-0.16
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.122

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$