896
  -OEChem-07012623213D

 33 34  0     0  0  0  0  0  0999 V2000
   -1.3636    3.0246    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.6738    0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -2.3711   -0.3715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445   -0.6100   -0.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.7944    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.6075    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.8778    1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -0.9972   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -2.8618    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -1.8247    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.7654    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -0.0792   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    1.6950    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    1.2770   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    0.5423   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    1.6577   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    3.3879    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -2.8116    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -1.0685    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -3.9263    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.9117    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -2.6566   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -2.9350   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.0364    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -0.4036   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    2.0117   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.6075   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    2.6144   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    1.5023   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    1.6892   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    4.4796    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    3.1112    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    2.9900    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
896

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
50
55
28
16
42
48
27
15
62
60
65
61
36
4
20
58
41
17
59
21
2
63
47
57
40
56
22
64
54
37
51
7
31
53
26
8
49
39
32
11
5
33
38
52
23
45
43
12
14
9
34
44
35
10
25
29
46
6
30
24
3
19
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.3
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.57
16 0.06
17 0.28
2 -0.57
20 0.15
23 0.27
24 0.15
25 0.15
26 0.15
27 0.37
3 0.03
4 -0.73
5 -0.18
7 0.18
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 8 9 rings
6 6 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000038000000001

> <PUBCHEM_MMFF94_ENERGY>
32.7119

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410853274190255273
11640471 11 17676780867509025316
13027679 85 18194690495324420133
13140716 1 17978229692519098697
13965767 371 16608554374032828400
1420 336 18266184924512803916
14787075 74 17896612875907719035
14790565 3 18341057316043312793
15006816 218 16754940689043299904
16945 1 18195239147136872059
19591789 44 18120376712306458779
19765921 60 17749382706469569763
20510252 161 18342458093286620745
21141583 151 18124894583888822372
21524375 3 17972887951224859043
2334 1 18410572855759727185
23419403 2 17326855944455494142
23557571 272 18201719608641642450
23559900 14 18342173410755765088
2748010 2 18337115553281152647
353137 74 18409164389875307419
44154327 71 18267028250037128041
526903 126 18410576235872810256
537710 114 18408601466050490037
7832392 63 17187566044572678455
9981440 41 18116712022929254594

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
4.94
3.77
0.97
2.92
1.2
-0.06
0.99
-1.27
-0.81
0.74
0.39
0.23
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.133

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
