70219756
  -OEChem-04262400453D

 39 39  0     1  0  0  0  0  0999 V2000
   -2.2468    0.6516   -0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -1.2041    0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -2.6530    0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    0.4252   -2.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -0.4579    0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    3.1425   -0.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    1.4412    0.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -0.8824   -0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1781    0.6016   -0.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0346   -1.2364    0.6705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3236   -0.7452   -0.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1711    1.0064   -1.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5449   -0.9434    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -1.3952   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    2.6416    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -1.7550    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    3.3230    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -1.9605   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -1.4917   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523    0.7814   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -0.8045    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -1.2892   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    2.0945   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -0.3726    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -2.0001    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    1.1640    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -3.0501   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -0.4833   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -2.2080   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    0.9986   -2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -0.9638    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -2.6629    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -0.5905    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    2.6144    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    4.1419    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    3.7241    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -2.2189    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -1.0507   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -2.7722   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70219756

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.28
15 0.57
17 0.06
2 -0.56
26 0.37
27 0.4
3 -0.68
30 0.4
33 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042F77EC00000001

> <PUBCHEM_MMFF94_ENERGY>
33.563

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.944

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17632289116363678421
108231 29 18409448046790642458
11680986 33 18044945803393439107
12423570 1 16809279168253052053
12507560 14 18272375260660536735
12716301 132 17096901643302822189
13027679 85 18337389327291908797
14178342 30 17613720735882400035
14817 1 10583116446318963460
16945 1 17828765380653693581
17804303 29 18261401039783832683
17980427 23 17346330245536144265
1813 80 17846506893989169030
18785283 64 18191868048907802336
20510252 161 18191588541099855698
20671657 1 18199753711720388195
21029758 11 18411138000272807075
21041028 32 18201158762858400944
21061003 4 18412260597354995835
21339142 36 18264765472033800750
22182313 1 17823395237046207239
2297311 6 18268161864101224214
2306618 200 17679585528477217494
23175994 123 18341618070492426982
23402539 116 18269550533943111438
23419403 2 18263064617634358877
23557571 272 18268721506845301670
2748010 2 17968921085602928125
3250762 1 18264199395233242606
3286 77 18410578400873807615
43471831 8 17617940674336573346
458136 41 17976554023697603753
7364860 26 18269276922855827696
81228 2 17909844141116731608

> <PUBCHEM_SHAPE_MULTIPOLES>
330.23
6.32
3.52
1.36
2.07
3.65
-0.47
-5.58
0.22
2.75
1.37
-0.4
0.61
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.737

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$