3598
  -OEChem-04252412303D

 27 28  0     0  0  0  0  0  0999 V2000
    0.3768    2.6447    0.5315 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    2.1352   -1.7096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -1.9924   -0.5213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -2.9292    1.9357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    2.4887    2.1192 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    1.1817    0.0620 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -1.6200   -1.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -1.8362    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    0.4134   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    0.3778   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -0.0012   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -0.6619   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -1.1291    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    1.3607    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    0.7307   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -0.7186   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -1.5332    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    1.3039    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    0.3265    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.2642    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -0.8055    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.4213   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -0.2073   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    0.2181    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224   -1.1224    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -1.8463   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -2.5838    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3598

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
8
5
6
1
7
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.14
11 -0.14
12 0.08
13 0.08
14 0.18
15 0.18
16 0.18
17 0.18
18 0.18
19 0.18
2 -0.18
20 -0.15
21 -0.15
24 0.15
25 0.15
26 0.45
27 0.45
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.53
8 -0.53
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 donor
1 8 donor
6 10 12 14 16 18 20 rings
6 11 13 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00000E0E00000004

> <PUBCHEM_MMFF94_ENERGY>
64.9234

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341619200079141758
11471102 22 18201718487770891372
11582403 64 16969910287762087532
11640471 11 15913331337591224417
12236239 1 15647059226627074564
12403259 226 18336828684231674127
12403259 415 18334570201449220933
12507560 18 18338238150342184403
12553582 1 16443060616615409799
12633257 1 18115853252012230009
12716301 132 17895745206213446229
12760667 363 18053951645802894702
12788726 201 17909830938651274250
13083527 12 17326328226335507723
13134695 92 17989202604185339500
13140716 1 18130776898019474982
13583140 156 18059012924730190403
14115302 16 18041574550249705750
14178342 30 17823126981441237754
14223421 5 18048603908400662553
14739800 52 13397758651061498514
14866123 147 17403466169573438442
15295992 7 18343306959270946153
15653759 3 18408042935196364592
16752209 62 17168132447736090247
16945 1 17894633651766163895
17804303 29 18187655699407204415
19049666 15 18338515218598124524
192875 21 16486972877666862898
19784866 170 18269546312364903520
20600515 1 17749941297559031197
20832881 197 18125158238513140538
21033648 29 18187914041906895461
21279426 13 17906452125837611892
21731516 1 15936959863978375370
22112679 90 16081077174000288292
23175994 123 18129387012163538822
23184049 29 17679588002088385363
23184049 59 17846777399471848820
23526113 38 18125432008466221998
23557571 272 18261959677368218179
23559900 14 18334582343310743044
23598288 3 15142616447557461236
2748010 2 18412822521133052004
474 4 17489300927621935528
495365 180 17989198261324478944
5104073 3 18343866640944419515
58807428 26 17967533437778543619
59755656 215 18042119861357933327
602551 16 17967251996391288040
6049 1 18410014355482264228
77492 1 15913323611066274460
81228 2 17897727798067790403
8809292 202 18335706005133468238
9709674 26 18337673138984081515
9981440 41 17268034237107407177

> <PUBCHEM_SHAPE_MULTIPOLES>
431.65
7.95
2.94
1.7
1.12
0.26
0.22
-0.05
1.12
-0.11
1.17
-0.44
-0.13
3.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.209

> <PUBCHEM_SHAPE_VOLUME>
253.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$