54407723
  -OEChem-04252401403D

 31 32  0     1  0  0  0  0  0999 V2000
    4.4726    1.0770   -0.6891 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619    2.3236    1.0193 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    2.1749   -0.7495 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.1240    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -3.9589   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    0.3849    0.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -1.5687    0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    2.9815   -0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -0.3537    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    0.6974    0.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -2.6849   -0.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5443   -1.6664    0.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3964   -2.1459   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950   -1.5070    0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2628   -0.5129   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -0.4930    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    0.8965   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    2.0222   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    1.9652   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.4919    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -2.8135   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002   -2.1234    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -1.3967   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -2.9119   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.2431    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    0.0131   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -0.9081   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -4.2510    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    0.9637   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672    0.6220    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    2.9815   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  2  0  0  0  0
  8 19  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54407723

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
22
18
12
28
26
2
7
23
24
20
27
19
14
10
9
21
6
3
15
8
4
5
25
16
17
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 -0.49
11 0.28
12 0.28
14 0.58
15 0.28
16 0.69
17 -0.04
18 -0.14
19 0.62
2 -0.34
20 1.3
28 0.4
29 0.15
3 -0.34
30 0.37
31 0.15
4 -0.56
5 -0.68
6 -0.56
7 -0.57
8 -0.57
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 4 11 12 13 14 rings
6 9 10 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
033E322B00000001

> <PUBCHEM_MMFF94_ENERGY>
44.8494

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17041760362345280802
10498660 4 18410572890140902373
10608611 8 18265333902607850799
10871710 139 17040645457306523676
11370993 70 18411411830371631364
12173636 292 18268142235535717854
12633257 1 17897152525262087152
13134695 92 17689710866153362662
13140716 1 18337103458637390680
138480 1 17834677097893376598
13897977 150 18338233743974978029
14026960 21 18409453600109418619
14123255 52 18412821412994579052
14250199 8 17981040817544790669
14648413 74 18122627154399054955
15042514 8 17976824512322272026
17134986 127 18340767057462128334
17980427 23 17835764592013066426
1798214 55 18411697682004386744
18186145 218 18130239189372405384
19591789 44 17906174306331945211
20449540 30 18271811194479816457
20510252 161 18271249433805100721
20645477 56 18057045937683983720
20671657 1 18123755257386438303
21524375 3 18342461482179808570
23419403 2 15753679711218861842
23558518 356 18187090542067563347
23559900 14 18052529976861588931
474 4 18194117422011964305
5939293 188 17905601099701039992
7097593 13 17608069993202915427
7364860 26 18196091036614455078
7808743 9 18050566550058901800
81228 2 17479438493015343818
9709674 26 18267022744126535319
9981440 41 18408598180031510514

> <PUBCHEM_SHAPE_MULTIPOLES>
350.46
7.07
3.86
0.82
0.26
1.12
-0.01
-6.18
-0.01
-1.09
-0.36
-0.31
0.06
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.309

> <PUBCHEM_SHAPE_VOLUME>
197.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$