3016022
  -OEChem-09212613303D

 26 27  0     0  0  0  0  0  0999 V2000
    3.0029    2.7198    0.4118 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -2.7185    0.4127 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    0.0013    0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368   -0.0019   -1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -0.0011   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -0.0010   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -1.2086   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    1.2074   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    1.2075   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -1.2085   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    1.2083    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -1.2076    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832    0.0007    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.2085    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -1.2074    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512    0.0011    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -0.8673   -2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    0.8621   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -2.1471   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    2.1452   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    2.1557   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -2.1575   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    2.1495    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324   -2.1475    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    0.0019    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    0.9243    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3016022

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 0.18
12 0.18
13 0.08
14 -0.15
15 -0.15
16 -0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
3 -0.53
4 0.29
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 donor
6 5 7 8 11 12 13 rings
6 6 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
002E055600000001

> <PUBCHEM_MMFF94_ENERGY>
38.625

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18336834203006024339
10498660 4 12966852274170343835
10799339 124 18411139108685372011
11471102 22 18407760339338723678
11543360 7 9223220832932053369
12251169 10 18411700984833737287
12363563 72 15647329779739406029
12507560 40 18337111168446539221
12633257 1 18334852827012534227
12670546 177 9799685987508383753
12892183 10 18337680805774738801
13296908 3 16950558883191623847
13533116 47 18408044009677108787
13583140 156 18410287013081039885
13675066 3 17846494842316165188
13693222 15 18114181981832429109
13705890 14 12035454934477117454
13764800 53 15554174756856964983
14289901 80 18341893030299097027
14790565 3 18337957917392614196
15375462 189 17968939665299576306
15501101 241 18187363225177264198
15527383 91 18335423417860441630
15653759 3 18187650167615843213
15775835 57 17845659269081807577
16752209 62 14634859847768063359
16945 1 18338778075524454036
17804303 29 18190191083211295535
1813 80 16877953693539754358
18785283 64 18188489190062893532
19050596 39 18411421747577153297
200 152 18271509984370941615
201361 129 18342176712936567712
20233049 118 16845573114956838920
20281475 54 18040440957819331830
20361792 2 15574720218164114199
20645477 70 18189034486883116271
20681677 274 18407761426060492851
20681677 76 18409440389175294117
21041028 32 18125717894875446680
21065199 12 18408045113145749489
21503847 285 18202573886279381960
21756936 100 17840867700983540772
22169311 14 18336270029182076415
22646028 28 14345792751498956577
22854114 111 18342175617456241128
23557571 272 13398051167781298773
23559900 14 18339358561328490019
251288 83 17458908270045854296
4028521 119 12391516347915887675
458136 41 18262243334562900460
5104073 3 18410867546973209715
5374978 207 18410582807779200809
6049 1 17968089772733294828
633830 44 18129384959243420924
7097593 13 18412261696940678039
7615 1 17703206499579213951
81228 2 16444453608033518877

> <PUBCHEM_SHAPE_MULTIPOLES>
327.14
7.99
2.37
1.11
3.5
0
0.16
0
-3.46
-2.54
-0.44
0.37
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.488

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$