44460145
  -OEChem-05102408123D

 33 35  0     0  0  0  0  0  0999 V2000
    2.7577   -0.7441    1.9574 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423   -0.8904    1.5150 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507    1.1194    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    0.3555    0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -1.2949    0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    0.9269   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    0.9257   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -0.2398   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -0.1958    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    2.1384    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    1.0287    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -1.4723   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.2801   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    2.1889    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -2.6064   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.2777    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.7619   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -2.4649   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -0.3536    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481    0.6860   -1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    0.1283   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    0.3920   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    1.9591   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    3.0490    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.0016    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -1.5893   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    3.1377    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -3.5677   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    1.2026   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2977   -3.3168   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.0605   -2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527    0.0687   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    2.0394    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44460145

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
12
22
16
27
39
18
5
30
10
7
33
35
3
34
24
20
32
36
17
28
13
15
9
14
19
38
29
11
6
2
21
8
31
23
26
25
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 -0.15
11 0.08
12 -0.15
13 0.1
14 -0.15
15 -0.15
16 0.19
17 -0.15
18 0.16
19 0.19
2 -0.19
20 -0.15
21 -0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.87
5 -0.62
6 -0.14
7 0.51
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
6 13 16 17 19 20 21 rings
6 5 8 9 12 15 18 rings
6 6 8 9 10 11 14 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>
2

> <PUBCHEM_CONFORMER_ID>
02A6687100000001

> <PUBCHEM_MMFF94_ENERGY>
66.9093

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17561079181250276237
10369192 42 17270018864808405040
10616163 171 18411705408455367190
10912923 1 18260270767626487628
11046707 91 18409163354957046247
11370993 144 16558485126806679423
12107183 9 17757830026994350608
12236239 1 18040721359259764733
12553582 1 18339357599403677847
12616971 3 17749389261095935436
12633257 1 18273221897657198785
12788726 201 18337400434435922059
13140716 1 18271245036133187753
13167823 11 18260269646592349180
13583140 156 17489295383193579318
13675066 3 17346881165280777156
14341114 328 18260271836856845522
14386348 63 17132119043663487812
14420673 8 18124599678634344806
14849402 71 18189052161887504844
15042514 8 18340495555847943207
15375462 189 18040715857459477520
15537594 2 18040443183002261420
16752209 62 18340757213386698887
17349148 13 17168133551642970736
17780758 139 18339910550852237978
17804303 29 18272936059109571357
1813 80 17386017134767555374
19050596 39 18333731321189589676
19377110 9 18187359982952196352
200 152 17167861963174663948
20281475 54 18333726927448511076
20511986 3 18040986345662048700
20554085 129 17844518912942879073
20645477 70 15719389521693596200
21033648 29 16559026069505685200
21065201 7 18202007607810501286
21650355 55 18342737438350319225
22646028 1 18113897173961031820
2297311 6 18129958856667208660
23175994 123 16559038194161698401
23366157 5 17975136757752820525
23557571 272 17916883385855298869
23559900 14 17988099789500698060
23596394 208 13984931910371916648
23598288 3 17968370144014433445
23728640 28 18412547634942414179
2838139 119 13972586533875714323
312423 11 18261400008812138988
4214541 1 18342181072106801324
474 4 17460889642167034180
5104073 3 18341615970316833888
5364581 5 17915439800751872224
573450 72 18409446994507538286
5924683 9 17845923134829937111
602551 16 18272650177575555854
90127 26 15985112881586487816

> <PUBCHEM_SHAPE_MULTIPOLES>
401.79
11.65
2.22
1.27
9.04
0.66
-0.19
0.89
-2.17
-3.71
0.17
1.63
0.09
-1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.161

> <PUBCHEM_SHAPE_VOLUME>
214.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$