10106139
  -OEChem-03242315323D

 29 32  0     0  0  0  0  0  0999 V2000
    3.7942   -1.7143   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    2.8978   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    0.9739   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    0.3410    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -0.9870   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -1.2568   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -0.0233   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.0472    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    2.3701   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -1.7412   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -2.4493   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    0.0419    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    2.4996    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    3.1139    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -2.3843    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705   -1.1558    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   -0.9462    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -2.8253   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -3.4168   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769    0.9898    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.0662    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    4.1972    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -3.3031    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -1.1243    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -0.3289   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -0.3294    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356   -1.6403   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10106139

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.56
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 -0.14
16 0.39
17 -0.15
18 -0.15
19 0.28
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.29
4 -0.62
5 -0.15
8 -0.15
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
009A351B00000001

> <PUBCHEM_MMFF94_ENERGY>
57.7037

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18052512424163902402
10411042 1 18338517542186572098
10493431 412 17910400489516177801
10967382 1 17978510063657513319
10989021 7 18339642342581169922
1100329 8 18340209574865619977
11578080 2 17459725126003160644
11680986 33 18266738171860810161
116883 192 18413111640861327687
12553582 1 18409442583407956899
13027679 85 18410290302704202677
13140716 1 18339368573092416627
13583140 156 14189571897362216015
138480 1 15168263316168302496
14790565 3 17763754186834216520
15042514 8 18193556658186340706
15196674 1 18410574023811470535
15442244 35 18340209686686944787
15536298 74 18270963582398860594
16087824 20 18265897952685674173
16945 1 18410855460302241605
17492 89 17979352285328575103
17804303 29 18413673504282974906
193761 8 18410575101917301317
19591789 44 17114954288158308855
20510252 161 18198622125392916250
20645477 70 18048023358093852935
20905425 154 18268999841520229068
21029758 11 18411975853929187477
21029758 27 18335428966773558798
21041028 32 18338528524997521443
21267235 1 18410583915406619971
21501502 16 18339369650955082253
221490 88 18119253015058897843
2297311 6 18341344309978834142
23184049 29 18410856568340546044
2334 1 18050568748601342671
23366157 5 17897722300214226380
23402539 116 18342166731232183543
23419403 2 18044910554517447204
23463225 33 18339363092561126815
23557571 272 18200883859946173982
23559900 14 18412256264313457328
2748010 2 18122342647111817933
3091708 16 9136650810346373288
335352 9 18410856538718867453
350125 39 18337959999976700185
352729 6 17689993432024898603
43471831 8 17474104783562213515
458136 41 17542242593067350233
5104073 3 18339926016671067635
54173680 148 18266741268806588922
7364860 26 18124033687236480768
81228 2 18268445541578025370
8809292 202 18333734645294239179
9709674 26 18047751795653923523

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
6.47
3.49
0.6
2.7
2.38
0
-4.77
0
-0.35
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.074

> <PUBCHEM_SHAPE_VOLUME>
192.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$