29040097
  -OEChem-10101916013D

 30 30  0     0  0  0  0  0  0999 V2000
    0.7572    1.4550   -0.4978 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    1.1623   -1.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.8407   -0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -0.7118   -0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -0.9552    0.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    0.5803    0.5148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -2.0498   -1.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.7367   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.8775    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -0.3634   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.3217    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    1.2636    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -0.9368   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    0.6904    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -0.4099    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143   -1.1029    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -1.1603   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -1.3653    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.9522    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -0.7828   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -2.4119    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -1.0332    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    2.1152    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    1.1103    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -2.4272   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196   -2.4706   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -0.6074   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -2.1856    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413   -0.7944    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708   -0.4574    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29040097

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
10 -0.15
11 0.28
12 -0.15
13 0.1
14 -0.15
15 0.08
16 0.28
19 0.42
2 -0.65
20 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.65
30 0.45
4 -0.56
5 -0.53
6 -0.91
7 -0.9
8 -0.01
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 cation
1 7 donor
6 8 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
01BB1DE100000001

> <PUBCHEM_MMFF94_ENERGY>
32.2978

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.618

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18409726227727682666
11578080 2 18265876077499571877
12251169 10 17917711288093741467
12553582 1 18335971009116762434
12633257 1 16773799220562340275
15375462 189 18407758123446880946
16945 1 17917448548492441085
17804303 29 18060701675779631384
1813 80 18187941534139555486
19784866 240 18259991487299015339
200 152 17676486108356898626
20112054 13 13183016324409710682
20291156 8 18410290307036054282
20361792 2 18040431079473275916
20671657 53 16950286183023003030
20871999 31 16443336534052113495
21650355 55 17846775222018264897
22112679 90 18341346534138825540
22445834 79 18412267272040083593
231179 274 12247687049705356626
232386 152 18272374195434521565
23402539 116 17822571599910969754
23622692 88 18341338803666944329
7364860 26 18267025135974984752
83771 10 18260267425978238552

> <PUBCHEM_SHAPE_MULTIPOLES>
299.68
8.43
2.04
1.21
9.04
0.81
-0.29
-5.64
2.09
-0.11
-0.34
-0.5
0.05
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.604

> <PUBCHEM_SHAPE_VOLUME>
178.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$