207112
  -OEChem-06292411293D

 28 28  0     0  0  0  0  0  0999 V2000
    2.4827    0.3648    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -0.5770   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    0.4576   -0.2572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -0.6353    0.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -0.8538    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    1.3316    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -1.4983    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    0.6741   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    1.0792    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.1842   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -0.4205   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -0.1066    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -0.7555    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -1.5583    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    2.2794   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    1.5688    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -1.7351   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -2.4463    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747    1.3218    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    0.5710   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728   -1.0683    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    2.0412   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    1.2414    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -1.4843   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237   -0.1797   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -0.6911    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    0.9580    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671   -0.3253    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
207112

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.66
11 0.28
2 -0.57
21 0.36
3 -0.81
4 -0.9
5 0.27
6 0.27
7 0.27
8 0.27
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0003290800000001

> <PUBCHEM_MMFF94_ENERGY>
13.33

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17275103925243664404
10465860 250 18411694379253397824
11062470 55 17775847899794679945
12119455 92 17275097319605023390
12251169 10 18342454863661143928
124424 183 18410288112154687593
12932764 1 17095513002908338916
15219456 202 17988368065837315550
17834072 33 18114186367479315684
200 152 17060611201350371381
20201158 50 18202006516582859239
20279233 1 18130793347591049495
204376 136 16630520769772939054
20645464 45 18202005417266312727
20828058 44 18408036300031029186
21501502 16 18266746972481219941
22485316 2 18186514393737293338
232386 152 18260835933403173638
23402539 116 18341883083381718845
23559900 14 18340489946552122070
42 15 18113338604520837610
573450 72 18114170909322298840
57812782 119 18344145890784899392

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
7.7
1.26
0.86
6.08
0.07
0.14
0.85
-1.85
-1.06
-0.06
0.44
0.09
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.239

> <PUBCHEM_SHAPE_VOLUME>
137.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
