643764
  -OEChem-05112415053D

 42 43  0     0  0  0  0  0  0999 V2000
    2.7037    1.9211   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409   -2.2932    1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -0.6435   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761   -0.3106    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    2.5632   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    0.3623   -0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    0.1613   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -1.2906   -2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -2.1851   -1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -0.5236    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    1.5619    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -1.8203   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    0.7154    1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    1.6014    1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493    1.1978    2.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -0.5707    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    1.5555    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    1.0971   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -1.0292    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.1952   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -0.4217   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.8774   -2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -3.3305    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.7962   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    0.4907   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -1.5691   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -1.4235   -3.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -3.1634   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -2.4898   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    1.9479    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    1.1841    3.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -1.2247    2.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    2.5797    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466    0.6496   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060   -0.8337   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -0.9297    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    2.5833   -3.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    2.1728   -2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    0.8751   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -3.1463   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -3.4086    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -4.2759    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643764

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.62
11 0.62
12 -0.14
13 0.03
14 -0.14
15 -0.18
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.57
6 -0.42
7 0.3
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 13 16 17 18 19 20 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009D2B400000001

> <PUBCHEM_MMFF94_ENERGY>
99.7128

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 15840164384219632007
11578080 2 18198033959687513608
12156800 1 13033049333139709503
12363563 72 17130965681704249189
12403259 327 11958624476733203407
12553582 1 18130494284755287051
12633257 1 15194727960096178679
12714826 92 18201429264625849065
14022347 108 17203061711452196273
14251764 3 16153981473648677756
14787075 74 17915160537751513600
15664445 248 17907562981081321093
16752209 62 17775002328715130009
17349148 13 18187357732262291488
17492 54 16520749011815986023
18522851 12 18271809085624376771
18981168 100 12757711929287565873
20291156 8 18273207612474419011
20600515 1 16988572298509339481
20645476 183 18198343957667896625
21731516 1 17988629848525968049
23402539 116 17895193230644894496
23419403 2 15097508965884816555
238 59 17313379071467318614
5262128 65 17459172049915502781
90525 40 18128820746542863681

> <PUBCHEM_SHAPE_MULTIPOLES>
439
7.02
2.87
2.17
1.46
1.22
0.63
2.69
1.33
-0.09
0.02
-0.08
-0.52
-1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.616

> <PUBCHEM_SHAPE_VOLUME>
246.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$