4288629
  -OEChem-06202408563D

 28 28  0     1  0  0  0  0  0999 V2000
    5.5644    0.1468   -1.0051 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -3.0120    0.0856 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -3.4183   -1.0088 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -3.3401    1.1641 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    1.4422   -0.0149 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803    2.8750    1.0159 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    2.8041   -1.1575 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -1.0200   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.9776   -0.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    0.5377   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -1.2677    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.0243   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    1.4638   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -0.8282   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -0.3415    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -2.7282    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007    2.0144   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    0.2050   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.0697   -0.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8521    1.3956    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    2.5300   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -1.5980    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   -0.6841    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.9881   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    1.9881   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    0.4860    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    1.9870    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    1.9734    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4288629

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 0.12
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 1.16
17 1.16
18 0.57
19 0.35
2 -0.34
21 0.15
22 0.15
23 0.15
24 0.37
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 acceptor
1 9 donor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0041707500000001

> <PUBCHEM_MMFF94_ENERGY>
37.279

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197756960962751784
10411042 1 17833834150200704307
10616163 171 18338520841380643702
11357001 24 18263083386662619067
11405975 8 18412824695014244808
11833330 49 18191579972386645625
12173636 292 18338510846374567668
12390115 104 18199486393009275793
12500047 106 18411417298286589636
12532896 13 18410293566794886639
12553582 1 17762065732305609510
12643181 29 18268721520284202286
12788726 201 18263073486752751418
13052359 8 18335134319538398139
13140716 1 17977952611241249195
13544592 145 18270691844603568854
14178000 22 18335970978767070196
14178342 30 18335407015949992256
14508225 48 18122896796861905597
15042514 8 18264497354716694963
1741750 31 18412823569110301440
17539 30 18197205061100404391
18186145 218 18270121184772952860
19591789 44 18265335002003674411
204376 136 18336830771332884169
20510252 161 18343303673584216905
20602899 9 15770053930304959900
20645476 183 18334862697032035452
20645477 56 18411140233956650192
21033648 29 18338507543835451944
21041028 32 17829620804789784179
21065198 57 18342174497303148808
21065201 7 18411135875181666096
21426921 1 18338519758832081038
21524375 3 18337952277540475813
22224240 67 18341622495300655753
22943178 12 18059295465639421008
23402539 116 18341887554511154919
23419403 2 13971678530006713367
23557571 272 18270131222358969492
23558518 356 18334016103159866642
23559900 14 18271809000305318428
257057 1 17692246761126613607
2748010 2 18193293917872662991
3071541 12 17619914959207117789
3091708 16 8982702681419826097
474229 33 18410014330176502161
5104073 3 18341045307461868784
53917941 68 18265591282786720733
559249 180 18336544929060216206
573450 72 18188756345549782232
58779409 54 18267290105576714143
633830 44 17914616046919092909
7364860 26 17691406304825221991
7615 1 17677613241009214732
81228 2 18192144017683165801
84936 182 17840862975875820544
9709674 26 18272090517719908454

> <PUBCHEM_SHAPE_MULTIPOLES>
358.97
8.66
3.68
0.91
12.65
2.33
-0.06
-4.2
0.33
-5.21
-0.16
0.48
-0.08
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.612

> <PUBCHEM_SHAPE_VOLUME>
208.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
