60185092
  -OEChem-04232423113D

 70 75  0     1  0  0  0  0  0999 V2000
   -7.6007   -0.1157    2.1759 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    4.3046   -0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605    2.9103    2.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -5.7106   -0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.3245    0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532    0.6466   -0.6602 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -0.9609    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    0.4329    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    1.8103    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -0.4568    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    0.6337   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -0.1755    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    1.4861    0.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5761    0.0592    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    4.0528   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    1.3358   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    0.5805    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    3.5779   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -1.8560   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    3.6073   -1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    5.0297   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -2.1395    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    1.7182    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    1.3047   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -2.9159   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -0.8275    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -3.4207   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -4.2023   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    0.3955   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -4.4501   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793    0.5647    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736   -0.6166   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9435   -0.2779    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375   -1.4595   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3227   -1.2900    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -5.8999   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    2.5609    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    1.7036    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231   -0.3419   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    1.1987   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -0.2040    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -1.2171    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510    1.7616    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    4.2245    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    1.3306   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    2.3879   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    1.5823    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    0.0333    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849    3.4096   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    2.9704   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    5.3478   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    5.7892   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    0.9136    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    1.8173    2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    1.5861   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075    2.2488   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -2.7524   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466   -1.1819    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323    0.2076    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346   -1.4309   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -3.5576    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -5.0104   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    3.0443    3.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946    1.3488    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -0.7589   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326   -2.2477   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1510   -1.9460    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -6.9593   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -5.6889    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -5.3307   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 63  1  0  0  0  0
  4 30  1  0  0  0  0
  4 36  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  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 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 27  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 29  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  2  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 30  2  0  0  0  0
 27 61  1  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60185092

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
25
60
26
49
47
50
32
51
13
24
41
59
43
9
56
35
23
11
29
44
22
48
21
12
38
15
7
52
28
27
58
36
18
17
31
54
5
53
19
33
57
20
37
8
34
39
40
42
10
6
45
4
30
55
14
3
2
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.19
10 -0.18
13 0.48
14 -0.33
15 -0.1
16 0.27
17 0.27
18 0.63
2 -0.57
20 -0.2
21 -0.2
22 -0.15
23 0.28
24 0.41
25 -0.15
26 0.26
27 -0.15
28 -0.15
29 -0.14
3 -0.68
30 0.08
31 -0.15
32 -0.15
33 0.19
34 -0.15
35 -0.15
36 0.28
4 -0.36
44 0.1
49 0.1
5 -0.66
50 0.1
51 0.1
52 0.1
57 0.15
6 -0.81
61 0.15
62 0.15
63 0.4
64 0.15
65 0.15
66 0.15
67 0.15
7 0.05
8 0.18
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 cation
1 7 cation
5 7 10 14 19 22 rings
6 19 22 25 27 28 30 rings
6 29 31 32 33 34 35 rings
6 5 8 9 10 13 14 rings
6 6 8 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03965A0400000001

> <PUBCHEM_MMFF94_ENERGY>
97.1317

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.998

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 18047175360014688578
10319688 140 18408609162394494887
11062273 23 17041193542430400744
11181472 205 18411142421240014997
11445158 3 18115006602789776836
11621639 148 18408037421650567674
11763715 3 17832166938611973022
13140716 1 18199446905723145002
1361 2 18339074990423348875
13690498 29 17405722376292959046
13692114 37 17907282600988545603
13782708 43 17897725358020652747
14004853 49 18051701236856395739
140371 6 18335988571348812256
14294032 229 17688596378264684776
14790565 3 17905609156948904775
15324884 4 17904164132830901988
15392192 104 18117569633746374323
16090146 7 18198637712257177352
17492 89 18341608154124902139
19315958 150 18335990861605370739
19319366 153 18129369570185435085
1979834 28 18410284839426947489
21049683 271 18339928092000113814
21716022 299 18194987161821958364
23559900 14 18339627946600185253
24771750 20 18115884056134680228
255183 451 18197783206316049943
3178227 256 18410013243170078858
32027 91 18338228246976476111
4144715 1 18264770944471372009
4435113 14 17823433750408659363
46194498 28 18187078455818654461
563151 40 18053390087033151751
6679774 75 18188198919114545938
86090 222 17749117660582089179
9831232 110 18408603639631288535

> <PUBCHEM_SHAPE_MULTIPOLES>
701.04
14.68
7.48
1.58
38.37
5.27
0.29
4.03
2.46
-17.35
-3.33
-0.03
-1.41
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1528.724

> <PUBCHEM_SHAPE_VOLUME>
386.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$