11741
  -OEChem-09292106293D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.0048    0.0223   -1.5529 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -1.1984   -2.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    1.2982   -2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729    1.6406    1.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -1.6817    1.1307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -0.2706   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.2894   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    0.7963   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.7979   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -1.5720   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    1.5705   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.5619    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -0.5897    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -1.8066    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    1.7787    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -0.7396    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    0.6986    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    1.8147   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -1.8029   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -2.4177   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    2.4218   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -2.8197    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    2.7814    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433   -0.9353    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    0.8738    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    1.4712    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    2.5847    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -1.5313    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -2.6162    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.32
10 -0.15
11 -0.15
12 0.1
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.65
4 -0.9
5 -0.9
6 -0.01
7 -0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002DDD00000002

> <PUBCHEM_MMFF94_ENERGY>
52.6314

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.611

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18123470750152150491
10498660 4 12823025179425943243
10618630 7 16370717128279818826
11543360 7 9151170956554704747
11578080 2 15719661160424904452
11640471 11 15554154930681310413
12077114 3 18059857263966613721
12202030 40 17168963644108915074
12251169 10 18410855503077834771
12363563 72 15430581978465829019
12400797 292 9151184146573441126
12507560 40 18201443600968018768
12553582 1 15791731897089130850
12596599 1 16877948294971377515
12633257 1 18339079289527343907
12707595 3 14490191647802557153
12714826 92 15719663282249640783
12892183 10 18339079405491454410
13134695 92 15193627168557384996
13296908 3 15647324286127964415
13571099 52 16917072131317948621
13705890 14 11674873407752295312
13764800 53 15122955147896100135
14289901 80 18266740366546861731
15209289 33 17822010895787802714
15239191 94 15719111366009031393
15276787 5 18411136909335068683
15775835 57 15698278901959654530
16945 1 18411136905050657732
17804303 29 18261963954907952143
1813 80 16298390145282234230
19766037 51 13479134614005962673
20344682 6 9150878486456441202
20361792 2 15502370162201145519
20645477 70 15069192328212538603
20671657 53 13695583364842973398
20871999 31 8934995950349527057
21065199 12 18411136969475167395
21524375 3 15698001846499030220
21713013 43 11241970378044116321
21731228 192 17561082544172836902
21731516 1 15791726416726646142
21756936 100 17627505266421960016
22169311 14 18410293592559253369
23382010 3 10735871768321488052
23559900 14 18199490812355907334
25 1 12750420118564608388
4028521 119 12463575079661174267
474 4 13830132823037030842
5262128 65 9223237376835211762
59027123 10 9943539534787549064
7097593 13 18408884065986768546
81228 2 15793107351781126013
90316 7 18259708891462778893

> <PUBCHEM_SHAPE_MULTIPOLES>
332
7.21
1.89
1.68
0.16
0.01
-0.97
0.04
4.84
0
0.32
-0.03
-0.01
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.33

> <PUBCHEM_SHAPE_VOLUME>
185.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$