6995003
  -OEChem-12242200433D

 42 41  0     1  0  0  0  0  0999 V2000
   -0.9739    2.0857    0.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -2.2646   -1.7395 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0089   -2.4772    0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212   -0.9851    1.3951 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5469    1.0275    1.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    3.2847   -0.2095 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8944    0.3497   -0.8083 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925   -0.0226    0.2720 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0295   -0.3390   -0.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926   -2.1153    0.7086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    1.9860   -0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0212    0.9668   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    0.5513    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    1.5028   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -0.3087   -0.4050 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4343   -0.5064    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241    0.2591   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -0.2789   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -1.8329   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397   -0.8163    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742   -0.0666    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    2.2006   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    0.0656   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    1.3857   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.1503    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    1.4269    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -0.0990    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    3.6222   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    3.2161    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    4.0132   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -1.3938    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -0.7732    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -0.0249   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315    0.0401   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    1.3536   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    0.2039   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320   -1.3512   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    0.9302   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621   -0.9219   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967    0.6060   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -2.7131    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -2.5138    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  8 38  1  0  0  0  0
  9 20  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 20  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
6995003

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
4
70
54
6
22
16
96
58
27
51
61
47
81
34
91
37
15
63
69
26
97
82
40
77
57
74
42
43
95
84
101
24
35
83
72
103
10
13
79
105
33
88
78
30
62
67
65
93
68
39
36
66
18
71
92
85
3
2
73
80
104
52
106
14
11
25
38
56
64
45
99
46
21
89
100
28
44
5
59
60
87
86
32
9
90
23
20
76
98
29
94
31
48
19
7
41
12
53
49
102
17
55
8
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.97
11 0.56
14 0.57
15 0.19
16 0.33
18 -0.11
19 0.91
2 -0.9
20 1.2
21 0.91
28 0.45
29 0.45
3 -0.9
30 0.45
33 0.37
38 0.45
39 0.45
4 -0.9
40 0.45
41 0.45
42 0.45
5 -0.9
6 -0.85
7 -0.73
8 -0.84
9 -0.97

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
1 8 donor
1 9 donor
3 2 3 19 anion
3 4 5 21 anion
4 8 9 10 20 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
006ABC3B00000001

> <PUBCHEM_MMFF94_ENERGY>
24.2355

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.248

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18410291406822397812
12553582 1 18261373556192815826
12633257 1 18341333378764332863
13551218 46 18341331076688833150
14251764 30 17603585222732944250
14617045 38 18341334414347901166
15537594 2 18334007285934724122
19489759 90 16128653059466998855
21403212 168 18341334393152022465
22849341 161 18411707598883556176
23035841 295 18408321073801228690
23559900 14 18340474682170072544
23566358 27 17460324479856568477
23622692 88 18341895199141452437
2767999 5 10015860981635943170
2838139 119 10879990246637912634
351380 3 18260823787657712170
5104073 3 17986961945495611091
56633871 153 18341611499171904407
7226269 152 17775568607057352417
8863177 126 17749961097073208611
9981440 41 11455894697360036205
999808 66 17749400255917081035

> <PUBCHEM_SHAPE_MULTIPOLES>
377.92
14.02
2.55
1.21
14.82
0.57
-0.03
-6.94
3.57
0.47
-0.2
-1.24
-0.22
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.786

> <PUBCHEM_SHAPE_VOLUME>
223.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$