63204
  -OEChem-04162405523D

 27 29  0     0  0  0  0  0  0999 V2000
    1.8806    3.9986   -0.0482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -3.9074   -0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -1.8932    0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -2.0584   -0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    0.1315    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -0.7635   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -0.4966    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -0.2013   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    1.5261   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    0.2531    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.2790   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    1.6449    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    0.0865   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    0.0362    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -2.6795   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151    0.6181   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127    0.5676    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    0.8585    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    2.0362   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -0.2328    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.3443    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    2.2239    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -0.0973   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.1869    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179    0.8448   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    0.7552    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627    1.2725    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 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
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63204

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.84
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.55
4 -0.66
5 0.09
6 0.28
7 0.12
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000F6E400000001

> <PUBCHEM_MMFF94_ENERGY>
58.8978

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834395614264116343
104564 63 17764597521036749316
10967382 1 18410573951023886324
10980938 120 18410572851306484743
11471102 20 18410009901374227509
11582403 64 16739399938741539461
11640471 11 17631746984317317793
116883 192 17475508374452900710
11725454 13 17025676422632559415
12173636 292 18051696843316017301
12236239 1 17703785878193959581
12553582 1 17907864998301292615
12654215 9 18261387798177801284
12730499 353 18335422374742512415
12788726 201 17477467068719397926
13009979 54 17487616317169102131
13134695 92 18192425264821095887
13140716 1 18337389469226153496
13583140 156 17025128959888595672
14787075 74 17770228464144425059
14790565 3 18337969938832099844
15219456 202 18114184095077573483
15309172 13 18337392741922680409
16945 1 18410573950834021230
17134986 127 18337388365435544932
1813 80 17554901970243909174
18186145 218 18342463676580821916
18219364 16 18335424607582401913
19049666 15 17751919121303045437
19930381 70 18337951315821872529
20510252 161 17620475048379861392
20645477 70 18263352617056788431
21041028 32 17905050244185685179
21524375 3 18189331453806590386
21639500 275 18410282610586418221
21731228 192 18263647436064085298
2255824 54 18413108355169057052
22854114 111 18411984646027987689
2334 1 18050286165470367612
23419403 2 17173172471599212782
23558518 356 17613151193549603696
23598291 2 17988355962756560743
238 59 17830128602899171381
25 1 18408603656035353036
2748010 2 18264779937567906614
3060560 45 18411979161365268134
3091708 16 9259963238630396578
31174 14 18263095340057575299
350125 39 18121225547487391834
3886686 26 17765114618494722384
474 4 18413107286002100153
633830 44 18130522901937828869
7364860 26 18339080384770572623
77492 1 17631726067931950799
81228 2 17039779570123788818
8272917 22 18340773637473260573
84936 182 18130498729872644705
9981440 41 16552529283189413048

> <PUBCHEM_SHAPE_MULTIPOLES>
356.47
6.27
3.7
0.94
4.49
1.01
0.01
-3.61
0.1
-3.81
-0.1
0.99
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.052

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$