69251150
  -OEChem-04242403163D

 39 41  0     1  0  0  0  0  0999 V2000
   -2.0396   -4.2032    0.3838 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    2.9336    0.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    1.1544   -0.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    3.4323   -0.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    1.4412    1.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    2.0560   -0.7227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7240    1.1712    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728   -0.2683    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    2.1096   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    0.9110   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894   -1.1829   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -0.6831    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -0.2921   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -0.0641   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.4943    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    1.6295    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -2.5122   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -2.0125    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -1.2719   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -2.9269    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    0.2677    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.4774   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -0.7062    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832    1.6756   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    1.5631    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322    1.2064   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    0.5586   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    3.4409   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    3.9838   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -0.8710   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110    0.0167    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -0.6537   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    2.4079    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968   -3.2244   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -2.3357    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.8810   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    0.8585    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991   -2.2354   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -0.8597    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 21  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69251150

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
43
17
32
18
10
28
31
40
26
44
36
24
20
42
34
21
4
37
39
2
22
41
9
30
14
23
38
27
11
25
7
15
12
3
6
33
13
29
35
16
19
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.19
10 0.12
11 -0.15
12 -0.15
14 -0.15
15 0.31
16 0.16
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.19
21 -0.15
22 -0.15
23 -0.15
27 0.37
28 0.36
29 0.36
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.99
5 -0.62
6 0.33
7 0.14
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
6 13 15 19 21 22 23 rings
6 5 10 13 14 15 16 rings
6 8 11 12 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0420B04E00000001

> <PUBCHEM_MMFF94_ENERGY>
62.2523

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18272929380704464508
11370993 144 17774737363133554858
11552529 35 17560519637184971095
12363563 72 18265058118173033787
12500047 106 18263360300320868132
12553582 1 18048333420187860143
12633257 1 18059310815076941089
12990986 174 18265053707273496754
13402501 40 18343586226518668831
14081887 123 18412256225331379442
14251757 5 18335999617809317294
14659021 117 18264757929913038443
14866123 147 18411422822036811499
15042514 8 18334584585658328267
15352361 1 18340485693790882183
15927050 60 18053377700948908301
16752209 62 18186792565704870289
167882 2 17396692091773260645
17913733 40 17344896637504199456
20403669 9 18412546547724890054
21133410 52 16470638877371364662
21133410 58 17546432844957098607
221490 88 18342458179592486120
23559900 14 18411973693788056160
23728640 28 18334581226730100203
3027735 51 18411413973945382103
4015057 19 18059275639654372425
508706 21 18411700980396904014
5364581 5 18268416010169512232
56633871 153 18123201357705434003
574716 61 16733563717988612302
59755656 520 18267297622165699269
602551 16 18335700533846299490
8809292 202 18412547587170051829
9709674 26 18340203085000632720

> <PUBCHEM_SHAPE_MULTIPOLES>
445.24
10.29
3.75
1.15
11.17
0.99
-0.07
3.09
0.66
-5.2
-0.07
0.12
0.13
1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.829

> <PUBCHEM_SHAPE_VOLUME>
241.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$