29678670
  -OEChem-04182404443D

 38 39  0     0  0  0  0  0  0999 V2000
    1.3560   -2.2849   -0.1748 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    2.1352   -0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    0.9413    0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    2.2340    0.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519   -2.3169   -0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -0.2637    0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -0.6624    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    0.1375    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -0.6182    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -1.9990   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184   -0.1220    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -3.1458   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.5693    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -1.0955   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694   -0.4102    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.8928    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027    0.2346    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803   -2.2982   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    3.5566   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    1.3258    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    3.9755   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    0.1948    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -0.8588   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    0.7396   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    0.7331    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -3.1633    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -4.1112   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -3.0686   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831    0.2546    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -2.7210   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -2.9049    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -2.3867   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    3.8444    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    4.0401   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    2.3866    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    3.6713   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    3.4867   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    5.0591   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29678670

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.14
11 0.18
12 0.18
13 0.81
14 0.71
15 0.05
16 -0.18
17 -0.15
18 0.18
19 0.28
2 -0.43
20 -0.01
25 0.37
29 0.15
3 -0.28
35 0.15
4 -0.57
5 -0.57
6 -0.49
7 -0.18
8 -0.09
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 7 8 9 10 rings
5 3 15 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
01C4DC4E00000001

> <PUBCHEM_MMFF94_ENERGY>
36.467

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18114750308795183581
108634 29 17691682290554258044
10967382 1 18410855490493600234
116883 192 18195532480734305094
12293681 4 18113908147402007144
12403259 226 18339920415949011379
12788726 201 17901673661605567394
13052359 8 17471287354036162108
13140716 1 18267010829965923050
13402501 40 18119806903137869933
138480 1 18409731797989652853
14178342 30 17981307191305998282
14341114 176 18341339911694783611
14790565 3 18048602813633505844
14866123 147 17618787951045764787
15042514 8 17545598955781092554
15196674 1 18412263900243264963
15420108 30 17985525983504959674
15442244 35 18341051835026089915
15536298 74 18342457079669076929
1601671 61 18412546513950259294
17357779 13 18263630775923361421
17492 89 18339923822375912247
19591789 44 18122626046465901242
19930381 70 18049440637240244153
20671657 1 18265902538882077701
21065198 57 18411983555285947955
21267235 1 18340777008585270619
21421861 104 17970622987995788786
21478907 32 18049724010276131498
21641784 216 17970088664099524996
221490 88 18337398230970428451
23402539 116 18341887468121399679
23559900 14 18411411852289183427
3014063 31 18265612070185930805
335352 9 18267868276894310447
34934 24 18412259541426400978
4214541 1 18412826863535125939
4409770 3 17758391872814096548
474 4 18192708075622182705
5104073 3 18412545396953347331
5312544 6 17761209212926595503
7164475 11 18119253866179373158
7364860 26 18341332296427350986
7832392 63 18339921622961461126
9709674 26 18337394949852972995
9981440 41 17545034265796178769

> <PUBCHEM_SHAPE_MULTIPOLES>
407.56
9.34
4.25
0.69
5.41
3.46
0.02
-4.52
-0.65
-1.65
0.85
-0.08
0.21
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.429

> <PUBCHEM_SHAPE_VOLUME>
234.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$