70640533
  -OEChem-05102413333D

 31 33  0     1  0  0  0  0  0999 V2000
   -3.3650   -2.0858   -0.4068 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539    0.5047   -0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -2.2696    1.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424    2.5788   -0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    0.2781   -0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    1.9039    0.3736 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -1.5422   -0.5415 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.8198   -0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4167    0.4319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -0.4117   -0.4186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7217   -0.9875    0.8384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1772   -1.0317    0.4396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3416    0.2431   -0.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7253    1.4452    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -0.2778   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    1.5891    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    0.7464    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    0.4390    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -1.7190   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -1.1766   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.3255    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735   -1.1496    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565    0.1137   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    1.6679    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    1.2791    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -2.6183    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    2.2648    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    3.3309    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -2.7164   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    2.3568    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460    1.1688    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  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
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70640533

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 0.54
11 0.28
12 0.34
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.56
26 0.4
27 0.15
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0435E39500000001

> <PUBCHEM_MMFF94_ENERGY>
41.5344

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411135865737435865
1100329 8 16463893815130496145
11471102 20 18342453734063685228
11578080 2 16700583849639226865
116883 192 17984148058890447124
12500047 106 18410571786312889921
13296908 3 18413109459223799430
13544592 145 18194128425660141654
13675066 3 18261403208525799033
14115302 16 18042422269493574310
15196674 1 18412263934945426982
15219456 202 18410857667941890006
15375358 24 18411417310944521258
15442244 35 18269840817602015680
16945 1 18120668078017865083
18186145 218 18187363173373996814
19049666 15 18409451388264460899
200 152 17917142914166526047
20201158 50 18409731789494345482
20279233 1 18335704974584150610
20645477 56 18408605855597016545
20645477 70 17917993832923491254
21421861 104 17752761338704377514
21501502 16 18335989773723013293
23402539 116 18187915222631784157
23559900 14 18268427945872642302
25 1 18263642862203593631
296302 2 18413110571715138128
335352 9 18195247719886002206
34934 24 18341045238098637544
4214541 1 18412263921844383661
495365 180 17845917555593163552
5104073 3 18411698781573537426
69090 78 18342455937693261343
81228 2 17911257026417270232
8809292 202 18335706022360810162
9709674 26 18410579525781082478

> <PUBCHEM_SHAPE_MULTIPOLES>
341.22
8.2
2.3
0.82
1.79
0.08
0.05
1.51
-0.03
-0.96
0.17
-0.27
-0.16
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.58

> <PUBCHEM_SHAPE_VOLUME>
187.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$