6322
  -OEChem-06042102333D

 26 25  0     1  0  0  0  0  0999 V2000
   -2.3027   -1.9535   -0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -0.5315    1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.6021   -0.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -0.2357    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -1.4167   -0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    0.7627    0.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    0.4929   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713    0.8748    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    0.3560   -0.8131 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3447    1.0326    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -0.7207    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599   -0.2630    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.4537   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    1.2540   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    1.8211    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    0.1088    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    0.1202   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    1.8203   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    1.3401    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080    1.5421   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    2.3685   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025   -2.6477    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -2.2611   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -1.4589   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    0.6251    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    1.6857    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  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>
6322

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.25
11 0.66
12 0.55
2 -0.57
20 0.36
21 0.36
22 0.5
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.99
4 -0.7
5 -0.85
6 -0.85
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 5 donor
1 6 donor
3 1 2 11 anion
4 4 5 6 12 cation

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000018B200000004

> <PUBCHEM_MMFF94_ENERGY>
18.4327

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 9223238446313502218
124424 183 17845929645768177277
12932764 1 17240472577217501004
13296908 3 18411978049000373580
14325111 11 18409444778510252228
14577589 140 18408322164295491679
17834074 16 18408322176974834030
18186145 218 17822006476435071116
190213 19 18113616781115697676
20201158 50 18342454824669094654
20279233 1 18341885290657058284
20281407 28 18413106173557857224
20645464 45 18131077017538680503
20645477 70 17988071180765860582
21293036 1 13984663676183150257
22485316 2 18411696591097991602
23402539 116 16370714921130949868
449060 23 18041275577539281571
528716 315 17022904549191671731

> <PUBCHEM_SHAPE_MULTIPOLES>
215.29
7.45
1.49
0.86
5.19
0.34
-0.02
1.58
-0.42
-0.48
0.06
-0.48
-0.04
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.397

> <PUBCHEM_SHAPE_VOLUME>
130.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
