75619
  -OEChem-06042102363D

 25 25  0     1  0  0  0  0  0999 V2000
   -2.9632    1.2062   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    2.7329    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500   -1.5792    1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -0.6533   -0.5043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -0.8561   -0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -0.0558    0.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    0.5999    0.0624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5226    1.1598   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.4728   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280    1.6207    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.9633    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -1.6393    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -1.1380    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -2.8338   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    0.4257    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    2.2312   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    1.0729   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -0.7835   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -1.5221   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    1.9846    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -2.1435    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -3.6748    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938   -2.5860   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919   -3.1272   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    1.8942   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75619

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 0.66
11 0.08
12 0.57
13 0.04
14 0.06
18 0.37
19 0.27
2 -0.57
20 0.15
21 0.15
25 0.5
3 -0.57
4 -0.73
5 0.03
6 -0.57
7 0.36
8 0.18
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 1 2 10 anion
3 5 6 13 cation
5 5 6 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001276300000001

> <PUBCHEM_MMFF94_ENERGY>
17.3794

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18335144189225525625
12251169 10 18409445848110271552
12500047 106 18338510829569017108
12553582 1 18050297151875820326
13380535 76 18269830922044754206
14713566 1 18336254674568725569
16945 1 18341058436301218116
20524608 308 18340770347022033031
20711985 365 18336827588751224207
20871998 184 18341901800479851623
21501502 16 18334859454637870244
21524375 3 18119810201419006093
23402539 116 18270949164436696181
23500284 5 18261397809541080459
257057 1 18051968422672149711
2748010 2 18412269423850399550
305870 269 17761495794308405233
6338986 31 18124308578271355247
69090 78 18410569548787922501
74978 22 18408888399899193316
81228 2 18335144219321951521
8809292 202 18337392634938855634
9709674 26 18272087163049919398

> <PUBCHEM_SHAPE_MULTIPOLES>
255.56
5.46
2.71
0.85
4.05
0.18
-0.12
1.13
-0.47
-2.79
-0.04
-0.31
0.16
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.861

> <PUBCHEM_SHAPE_VOLUME>
149.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
