65059
  -OEChem-04262416313D

 37 39  0     1  0  0  0  0  0999 V2000
   -4.7803   -1.3747    0.1878 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    0.8893    0.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    3.8388    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384   -0.2217    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   -2.1398   -1.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9288   -0.5393   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -2.8400   -0.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755   -2.2549    1.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840    0.0880    0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.9975    0.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -2.0549   -0.2789 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842   -0.6277    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419    1.6513    0.4333 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    1.2607    0.2377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6561    2.6205   -0.6680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3634    1.9437   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    1.6386    0.3213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2234    0.6523   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    0.0226    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -1.2045   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -1.2808   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -1.6753   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    0.6105    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    1.9486    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    2.8653   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    1.2045   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    2.6321   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    2.1477    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.0569   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473    1.1878   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    3.6320    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -1.4649   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    1.9686    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    1.5019    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    2.5982    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   -2.9366   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -1.0086   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 22  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 23  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65059

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.51
10 -0.53
11 -0.57
12 -0.66
13 -0.85
14 0.54
15 0.28
17 0.28
18 0.28
19 -0.07
2 -0.56
20 0.04
21 0.14
22 0.87
23 0.55
3 -0.68
31 0.4
32 0.15
33 0.4
34 0.4
35 0.4
36 0.5
37 0.5
4 -0.55
5 -0.77
6 -0.77
7 -0.57
8 -0.7
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 9 11 20 cation
4 1 5 6 8 anion
5 2 14 15 16 17 rings
5 9 11 19 20 21 rings
6 10 12 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000FE2300000001

> <PUBCHEM_MMFF94_ENERGY>
23.0961

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.4

> <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18408605867959549069
12403259 226 18338232653301399552
12403260 363 18261109617878850008
12623949 98 18059872639807654982
12916754 54 18268995297734707152
13544653 18 18409453600483848001
14787075 74 18335701697481964320
14790565 3 17400924596690409925
15196674 1 18411982429608552635
15352361 1 18409168831420377491
15927050 60 17331967625548117172
17349148 13 17530690887598104408
17492 89 18339078164737119938
19141452 34 18339368448992272889
20261772 1 18131629006361522879
21065198 57 18122626050803365352
21673915 165 18412825797850064262
221490 88 18340488842518744926
22393880 68 18043244639619064902
23402539 116 18040995137649650361
23557571 272 18334292033386240477
23559900 14 18266170635214931296
2871803 45 18334290938174666251
314194 84 18269275823703032295
350125 39 18413387636250935738
4325135 7 18342175587654974004
46194498 28 17459743916927763575
474229 33 18411417345225294234
5104073 3 18270115708725963848
5283173 99 17969209063250354549
59554788 248 17631726050519830998
7495541 125 17917985079901513130
9709674 26 18053663568674687079

> <PUBCHEM_SHAPE_MULTIPOLES>
411.19
11.81
3.28
0.84
2.72
1.1
0.01
-6.69
-0.93
1.08
0.3
0.62
-0.04
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.113

> <PUBCHEM_SHAPE_VOLUME>
232.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$