3241096
  -OEChem-04252408123D

 32 34  0     0  0  0  0  0  0999 V2000
    4.1506   -1.4560    0.0665 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    1.9916   -0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -1.3896    0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.7621    0.2674 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.7230    1.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -1.7551   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -0.7567   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.6452    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    0.7133   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -0.2242    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    0.7997   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    0.4323    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -0.1482    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    0.2908    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    0.0914    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    1.0172   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237    0.4462   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559   -0.8925   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -2.7794   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -1.5625    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571   -0.8895   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.9877   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -2.1274   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -2.1802    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    1.0493    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    1.3540   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    1.7205    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -0.6157    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    1.0793    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    2.0544   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440    0.9898   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600   -1.5667   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3241096

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
56
58
41
5
38
13
39
67
48
7
54
25
42
30
22
49
44
47
45
53
60
20
35
9
63
66
11
43
4
50
2
40
19
46
14
59
57
52
3
37
32
18
29
62
24
51
33
6
61
65
17
8
15
36
26
10
64
31
16
12
55
23
34
21
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 -0.18
11 -0.04
12 0.2
13 0.72
14 0.48
15 -0.14
16 -0.15
17 -0.15
18 -0.11
2 -0.02
27 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.41
5 -0.73
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 15 16 17 18 rings
5 2 4 10 11 12 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0031748800000001

> <PUBCHEM_MMFF94_ENERGY>
16.8574

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18113333111463641180
11128504 68 17967534588249380374
11543360 7 18260552238197279216
12186901 62 18411416198537409693
12363563 72 16845579695163208144
12390115 104 18127975201223107081
12616971 3 17023173899365007760
12670546 177 18260548922318983694
12707595 3 17203326711166091066
12892183 10 10447929472932911900
13675066 3 13110969720786878802
1420 369 14979960259374218828
14251732 14 18262809586845350095
14251757 5 17824833479428233091
14251758 9 14189310226553209811
14252887 29 16056874724550823250
14420673 8 10662728956893352260
14528608 73 17167860884974180062
17870717 6 18342742909964250095
17959699 21 16515953788225218469
1813 80 14979964678911559768
193927 3 16559042575439530262
200 152 16773796987152666810
20325693 3 18408608050256362799
20432913 95 15554448496238586998
204376 136 14490191617658808288
20645477 70 17060334137294394064
20871999 31 18409452487681175440
21065199 12 9079115553388096804
212916 134 8646777681209664021
21637258 2 15984809472575618335
22094290 60 18412825789402697553
2215653 11 17988917864927917685
22926399 37 16225766319793439445
23175994 123 17060617819889654689
23366157 5 17606950690608575379
23503953 91 10087638183071071566
23557571 272 18201727210596639053
23559900 14 18341607148691397200
3004659 81 18336263445356453498
3323516 105 18060700593675024686
351380 3 14692579805979991804
42 15 12391516390469674482
4259306 186 17917707998138321463
474 4 16370732556076698236
4990 188 18343861113152392088
5281201 14 18131069359464772880
543368 44 17240769531266701565
57096353 35 18114170952150697643
5924683 9 8213846055968287641
960060 61 18342177773925164086

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
11.66
1.73
1.26
3.18
0.11
0.06
2.41
5.37
-0.96
0.02
1.24
-0.01
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.622

> <PUBCHEM_SHAPE_VOLUME>
199.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$