70448303
  -OEChem-04182415073D

 29 29  0     0  0  0  0  0  0999 V2000
    0.9300   -0.5846   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404    0.9679   -0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -1.5386    0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902    1.0811    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    1.0493    0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -0.3838    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -0.8731    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    0.9806    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -1.2941    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    0.5245   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.4349    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -0.8399   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.9762   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150   -0.0170   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -0.5985   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    0.2417   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    0.8257    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.3708    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.9537    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    1.6983    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -2.3596    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    2.4989    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289   -1.6007   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0538    0.5115   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3021   -0.7032    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -0.5455   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.9869   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    0.5061   -2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    1.4683    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70448303

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
38
77
6
83
62
9
72
87
70
81
39
33
29
13
21
58
69
20
35
79
5
54
65
73
44
75
23
2
71
66
64
59
15
28
4
86
32
52
74
34
47
10
3
17
48
63
42
14
82
16
78
67
40
19
68
27
45
7
51
11
85
31
60
41
30
57
80
61
84
49
8
12
53
22
56
43
26
50
25
24
76
46
37
55
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 0.08
11 -0.15
12 -0.15
13 0.71
14 0.28
15 -0.14
16 -0.14
17 0.71
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.14
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 17 anion
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0432F4AF00000001

> <PUBCHEM_MMFF94_ENERGY>
54.3587

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.509

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18259987080725554853
10498660 4 18412268332807464752
11128504 68 18131912646127928901
114248 4 18060138738985372917
11543360 7 17561082501201902359
12596602 18 15574723529325825852
12616999 72 16845573084981809854
12670546 177 17418372506208288277
12714333 28 18334856117368906693
13533116 47 18114457851755954354
13551218 46 8935008070441735641
13675066 3 11314308381833135374
14251718 22 18131349730734673527
14251764 18 10953747694236794993
14420673 8 8430054073957039448
14528608 73 18273212014784203477
14617045 38 8862950497984308272
15527383 91 12612753532300628606
15537594 2 12175622858381930189
15885798 251 8934999269805741887
17834072 33 17346876767165687693
1813 80 12823301208099142962
18186145 218 17822298929016153762
200 152 16487258759427666371
20645477 56 18335140903733812403
20645477 70 17346326942732810190
20871999 31 18059285569792503231
21150785 3 18343294895467408599
23402539 116 18335698385840594142
23402655 69 18060142033241113124
23557571 272 18270686496662799451
23559900 14 18413393116334196118
2767999 5 17749105595570022045
300161 21 18187359930911253375
328317 168 18334859428398392616
34797466 226 17775009015551948485
351380 180 18410856590353640992
351380 3 12103846747894420197
3545911 37 18334861614494593726
4028521 119 18410576162937415997
42 15 11314026881112812714
441001 317 18412267246054034432
4463277 17 18343866594322127953
465052 167 11887668507141044525
474 4 17603592932341301314
5104073 3 18114468851361852451
5281201 14 17346048774875486196
5924683 9 13479714095542104385
9971528 1 17531249427016063718

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
12.87
1.41
1.01
0.71
0.02
0.15
3.97
2.94
-0.11
-0.22
-0.66
-0.08
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.301

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$