8901476
  -OEChem-05032418513D

 36 38  0     0  0  0  0  0  0999 V2000
    2.1531    1.5125    0.1481 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -0.5967    1.0356 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    1.9751   -0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    2.3965    1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -1.9280    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551   -0.0627   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.3940    1.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    1.8151    0.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -1.8623   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    0.2484   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -0.9960    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    0.8694    1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -0.9648    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    0.8259    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    0.4264   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -2.1223   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -0.7054   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172   -1.9683   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    1.4288   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365    0.1561   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    2.3968   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911   -0.5486   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139   -2.6897   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    1.9006    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    0.2827    2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.3998   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -3.1004    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247   -0.6130   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176   -2.8353   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    1.9917   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    2.6411   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    3.3304   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -2.2461    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579   -2.6837   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6029   -2.2826    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252   -3.7068   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  5 13  2  0  0  0  0
  6 22  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8901476

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.45
10 -0.01
11 0.09
12 0.54
13 0.72
14 0.2
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.05
2 -0.08
20 -0.05
21 0.18
22 0.71
23 0.3
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
33 0.37
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 donor
5 1 7 10 11 13 rings
5 2 8 14 19 20 rings
6 10 11 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0087D36400000001

> <PUBCHEM_MMFF94_ENERGY>
36.8744

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 10303815423208187773
10498660 4 15140685790700705181
10928967 22 17775272894306630631
11796584 16 17987805098519278868
11961588 58 16588594230968698806
12363563 72 16845568686534398056
12633257 1 12679455374454516819
12670546 177 18335424530083080046
12892183 10 10087335821452018708
12916754 54 18272091608483319961
13103583 49 16486709064339965339
13944108 23 15951304792760650421
14251764 30 18130791222047078791
14576447 43 18413113844749437918
15188451 53 13901610966806550797
15209294 21 8646477501681787304
17909252 39 18273219703081865506
1813 80 15554449604108184184
193927 3 17561372755197131284
19784866 170 8934994872043768738
19862831 5 18337395928946630880
20693207 138 18342450461303835001
20739085 24 11167935862637939394
20775438 99 17765695198772551751
20871999 31 18261676982631351161
21713013 43 18411416202853586381
221357 26 18409168809565492567
22393880 68 18334290929357670564
22950370 63 18272376416676509667
231179 274 14057011515943046020
23379529 103 18202007641706795607
23559900 14 18411129256099440813
2838139 119 15791729702508620382
2871803 45 18335136531314706459
312423 11 17846510247995059097
4280585 95 17402052197837156286
44062 13 18341892940336678093
46194498 28 18411420652281527908
465052 167 17632019762154091439
57724786 102 12974157424639605629
633830 44 15937534728514292161
6371380 46 10086827872697569209
6786 2 16265705195415594792
7064713 232 10807928267253648469
7970288 3 17561366162280583383
9709674 26 18262236724354952881

> <PUBCHEM_SHAPE_MULTIPOLES>
442.61
11.88
2.72
1.48
5.99
0.24
0.18
6.93
-6.23
1.14
-0.25
-0.44
-0.17
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.641

> <PUBCHEM_SHAPE_VOLUME>
251.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$