460129
  -OEChem-10191922223D

 19 18  0     1  0  0  0  0  0999 V2000
    0.1247   -0.0761    0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    1.8661    0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075    0.8753   -1.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.5277   -0.5524 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2938   -1.4420    0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    0.4967    0.0341 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7879    0.4354   -0.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -0.5143    0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8798   -1.0468    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    0.7848   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -0.4316   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    0.5804    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -0.3193    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -1.2482   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -1.9786    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -1.6209   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911   -1.0526    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    2.7061    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    1.4936    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  3  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  3  0  0  0
 12 19  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
460129

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
9
18
15
4
3
28
33
34
13
10
30
22
25
14
16
32
27
8
11
6
12
23
20
19
5
29
26
7
21
31
24
2
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.66
11 -0.07
12 -0.02
16 0.36
17 0.36
18 0.5
19 0.15
2 -0.65
3 -0.57
4 -0.85
5 -0.99
6 1.36
7 -0.49
8 0.33
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
3 2 3 10 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0007056100000001

> <PUBCHEM_MMFF94_ENERGY>
24.7241

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18041565835755715676
12251169 10 11674883260159443405
12932764 1 16702294633491198043
14325111 11 18410013221653044122
15775835 57 17530958051696519913
1986462 14 18409172116722030510
19973954 147 18412268302742576737
20645477 56 18187928339931670789
23402539 116 18261668289649608311
23402655 69 18129653094083280461
23557571 272 18341620342872907679
305870 269 17676480601697343466
3248919 1 18271236115063860939
6333449 129 18410855468939642497

> <PUBCHEM_SHAPE_MULTIPOLES>
208.53
7.29
1.46
0.77
6.36
0.04
-0.1
1.38
-0.6
-1
0.01
-0.4
0.09
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.519

> <PUBCHEM_SHAPE_VOLUME>
123.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$