9750
  -OEChem-06042102333D

 25 24  0     1  0  0  0  0  0999 V2000
   -3.3448   -1.2773   -0.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    0.2985    1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.3327    1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -0.6680   -0.4740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    1.9566   -0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    0.6827   -0.8308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -0.1380   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -0.5229    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    0.6587   -0.7156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2560   -1.3612    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.0908    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    0.1290    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    0.4469   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.0558   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -1.0977    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.3806    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    0.8418   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -1.6429    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -2.2824   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.7615   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    2.4636   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    1.8314    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138   -1.7611    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    0.5035   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.2879   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9750

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
24
84
39
31
87
83
57
92
90
6
64
47
96
42
17
11
82
78
81
30
86
58
8
69
71
91
35
61
60
41
89
77
74
85
10
80
9
49
18
56
27
53
7
55
65
51
88
79
95
20
5
66
25
63
3
38
70
50
29
67
54
19
75
62
4
21
43
13
72
14
40
45
73
52
2
33
34
68
23
28
44
48
59
36
16
32
46
26
15
94
37
22
12
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.3
11 0.66
12 0.69
2 -0.57
20 0.37
21 0.36
22 0.36
23 0.5
24 0.37
25 0.37
3 -0.57
4 -0.73
5 -0.99
6 -0.8
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
3 1 2 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000261600000001

> <PUBCHEM_MMFF94_ENERGY>
7.2705

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.706

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410007745416656919
12932764 1 17846205636197978774
14325111 11 18260545585140034910
14577589 140 10519983777052284397
177051 138 14562531764884213746
18186145 218 17561079198741186874
18342897 137 7925624531517001288
18511873 20 10663820788596655175
190213 19 15482671281850082290
21119208 17 15123515800426782388
22169311 21 14490185020636390634
3248919 1 17240769432329563335
57812782 119 13190340179493370599
74978 22 10519689112114930599
9882013 296 17748830730342121252

> <PUBCHEM_SHAPE_MULTIPOLES>
214.4
7.22
1.29
1.01
2.89
0.21
0.15
0.8
0.57
-0.44
-0.06
0.09
0.05
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.999

> <PUBCHEM_SHAPE_VOLUME>
131.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
