4415448
  -OEChem-04252410213D

 28 28  0     0  0  0  0  0  0999 V2000
    4.4107    0.1352    0.0289 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    1.3601    0.2890 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    2.3872   -0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   -0.8334    0.3216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.6484    0.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    1.2686    0.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108    0.5673   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -0.8306    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.2095    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -1.8205    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    1.2869   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    1.2296   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136   -2.5722    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.5422    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -2.1592   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -1.5422    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829   -2.7126    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -1.4646    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    2.2924   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -1.2022    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -0.1837    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -2.6749    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -3.3251    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -2.8066   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083   -1.2844   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -2.5359   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   -2.9311   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816    2.2833    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4415448

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 0.3
11 0.72
12 -0.11
13 0.18
14 0.5
16 0.15
19 0.15
2 -0.38
20 0.37
21 0.37
28 0.37
3 -0.57
4 -0.73
5 -0.43
6 -0.43
7 -0.09
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
5 1 7 8 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00435FD800000001

> <PUBCHEM_MMFF94_ENERGY>
21.2173

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.02

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18342179981238102463
11159736 12 18411693287999498891
11769659 78 18412544318610067393
11806522 49 18338234972245888912
12346177 29 18412819175680536885
12555020 224 18338789002095393375
12596599 1 18058465217668768290
12916748 109 9294991484310154572
13167823 11 18411702088582439907
14576447 43 18338797926578719198
14965852 173 18411420618227796169
15196674 1 18410857650609325898
15242433 33 18336271158305008977
15477762 27 18262801890226765980
18186145 218 15647061485727384120
19141452 34 18339081493362738881
20281475 54 18410013213005171612
20291156 8 18411419513935904307
20621476 51 18059846290468299287
20645477 70 18335985259664970722
221490 88 18261965166099013067
22485316 2 18410293592622751584
22646028 28 18411699911055184759
23402539 116 18113334206885912952
23402655 69 18334581209128438980
23559900 14 18343014472093436888
2871803 45 18261105305072581067
4214541 1 18411420588062895761
4283 87 18335695009949404954
5104073 3 18413108359458847987
559249 180 18338513033156193907
58051976 100 18410295848018613381
633830 44 17095531681642059425
9709674 26 18335427901632576419

> <PUBCHEM_SHAPE_MULTIPOLES>
295.58
10.14
2.61
0.77
2.98
0.99
-0.1
4.33
0.08
0.59
-0.35
0.39
0.11
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.568

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$