70544611
  -OEChem-05042407343D

 36 37  0     1  0  0  0  0  0999 V2000
   -0.1009    0.3494   -2.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.8549   -0.2352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    2.4415   -1.8991 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    2.7981    1.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.5545   -0.3629 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7232   -0.6240   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -0.3912    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.3024    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    0.9851    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    1.0718   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    1.4397    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -1.4928    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725    0.4478    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -0.0788   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -2.7752    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -2.9013   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    0.2119    2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -0.3146   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -0.1694    1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    1.3784    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    1.7292   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    0.9803   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    0.7630    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    1.4070    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -1.3662    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.7420    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.2165   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048   -3.6485    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -3.8796   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    0.3243    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218   -0.6151   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -0.3541    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    3.0305   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    2.9096   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    2.8391    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    3.0435    2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 11  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70544611

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
49
9
46
69
12
28
64
56
34
67
60
70
18
58
7
57
26
68
16
55
61
65
22
15
51
63
53
41
39
5
45
33
29
62
19
54
13
42
8
37
31
40
11
2
36
21
20
59
48
43
52
35
50
44
14
66
4
17
47
30
6
24
23
3
32
25
10
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.57
11 0.27
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 -0.15
18 -0.15
19 -0.15
2 -0.62
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.8
30 0.15
31 0.15
32 0.15
33 0.37
34 0.37
35 0.36
36 0.36
4 -0.99
5 0.35
6 0.17
7 -0.14
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 2 6 7 12 15 16 rings
6 8 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
04346CE300000001

> <PUBCHEM_MMFF94_ENERGY>
48.5122

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18338808930649240144
11578080 2 18339074891961685901
13140716 1 18410569630472046386
13296908 3 17676777478706267619
13538477 17 16772646923622686582
13583140 156 18272371954110712513
14022347 108 16371867136075652517
14142880 1 17692226944316470784
14178342 30 18263093261151174419
14787075 74 17340109453459037487
14817 1 10079524104858727148
15501101 241 18263656086181168050
15534591 1 17273688965458539464
16945 1 18335145301374122167
17357779 13 17895758370451791151
17357990 137 16845568682576871792
204376 136 18267864076300237416
20600515 1 16588015823059221085
20711985 344 16734958809112652701
21061003 4 18124594176516903146
21524375 3 17703225238822492512
21756936 100 17630039606263862944
2255824 54 18202005404418685122
229495 10 18128228173989323797
23419403 2 18117543055444455908
23557571 272 17458900436231131173
23559900 14 16515962567280977754
2748010 2 18042114371598328007
31174 14 18339074891808094442
3286 77 18338801096148610626
3797600 57 17131550647501871691
392239 28 17771345558856822923
4340502 62 18200302355275091459
458136 41 18410864286808266010
474 4 18129939112839959056
633830 44 17846225495894952152
68419 9 16341980305335020324
7097593 13 17770232561036979331
81228 2 17242453807103106093
9981440 41 15690925600928854728

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
6.21
2.65
1.94
3.47
0.56
-0.71
-0.41
3.36
-3.52
0.19
0.67
-1.26
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.813

> <PUBCHEM_SHAPE_VOLUME>
204.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$