70547578
  -OEChem-04242409463D

 37 38  0     1  0  0  0  0  0999 V2000
    1.3030    1.9578   -0.1940 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -2.4355   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452    0.7878   -0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -0.5188   -0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -0.4166    1.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -0.3304    0.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    0.5749    0.9911 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4579   -0.5457    0.6029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7137    0.1847   -0.1623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5430    1.7163   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.3664    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -0.3504   -0.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0726    2.2581   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    2.4968    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -0.2802    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185   -1.5707   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -0.9721    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1234   -1.1899   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    0.8494    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -0.9480    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -0.2842   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -0.1716   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892    3.3342   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    2.1025   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    1.7576   -2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    3.5645    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    2.1299    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    2.4218    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -1.7453    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194   -1.4159   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -2.4736   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.8899   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500   -1.9126    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -0.2179    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1022   -1.5371   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085   -1.9287   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -0.2617   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70547578

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.23
11 0.58
12 0.28
15 0.66
17 0.28
2 -0.57
3 -0.68
32 0.4
4 -0.43
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
3 10 13 14 hydrophobe
4 6 7 8 11 rings
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0434787A00000001

> <PUBCHEM_MMFF94_ENERGY>
44.8642

> <PUBCHEM_FEATURE_SELFOVERLAP>
39.255

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18187929430563135668
11578080 2 17559649842437157289
11806522 49 18272370909811011203
13380535 21 17979365161644744504
13581323 91 14117798016036605432
14178000 29 18271804670266043383
14178342 30 18124863569776711712
14251717 144 18339637962036313807
14614273 12 18042689399195210980
14993402 34 18339361967169003407
15061688 2 12324249373094811798
15848700 24 18410002269465275381
16945 1 18337965553300192826
17357779 13 18335414673444203325
17492 54 17969800742165841060
18186145 218 17822281432015202483
18222031 100 18271516580997758407
19422 9 17703519809085773618
200 152 18412542106701870903
20344682 6 18334859398391825686
20525323 117 18263372395138437472
20645477 70 18264199387239458983
20871999 31 17967808306773877413
21501502 16 18119529834438337058
21637258 2 16845571989749422790
221490 88 17976541929502468291
22182313 1 18265028345655176700
2334 1 17832712640097864010
23402539 116 18334296431200525986
23419403 2 17761161770549564985
23557571 272 18340492157821800750
23559900 14 18054790586592292550
23622692 118 18119235174012852098
2748010 2 18046072828322789218
2871803 45 18408037394694126374
3060560 45 18339355370057246846
3286 77 17561081414765061298
57003041 33 18260267460311772134
81228 2 18115309947639945609

> <PUBCHEM_SHAPE_MULTIPOLES>
345.82
7.5
2.46
1.18
2.77
0.98
-0.01
-4.78
2.41
0.06
0.41
0.51
0.26
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.099

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$