71721511
  -OEChem-04192401443D

 25 25  0     0  0  0  0  0  0999 V2000
    2.4288    0.2973    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -1.6741   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.9361   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    1.1471   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    2.2755    0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -1.9640    1.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    0.0068   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    0.4181   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    1.8238    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -0.4234   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    1.2390   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -1.3214   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -0.4336   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    0.5451    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.5443    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    0.9216    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    2.2722   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944    0.5898   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -1.0782    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108   -1.0517   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722    1.2087   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    1.1826    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732    0.0190    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -1.5114    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -2.9083    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71721511

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
13
3
36
37
14
38
34
35
4
44
33
42
2
16
26
15
12
22
25
11
24
41
9
10
29
30
32
31
5
6
40
20
18
39
8
7
28
27
23
21
17
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.81
11 0.26
12 0.71
13 0.28
15 0.15
2 -0.57
24 0.37
25 0.37
3 -0.57
4 0.31
5 -0.71
6 -0.8
7 -0.24
8 -0.09
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
5 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0446622700000001

> <PUBCHEM_MMFF94_ENERGY>
24.4196

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411416211601932432
13024252 1 17168147827734324233
13214271 11 18411701010645693558
13380535 21 18269283374092079814
13380535 76 18339078172925757694
14614273 12 18187357684511294252
14897335 6 18337950078485604278
15669948 3 18411410692389472506
16945 1 18270664381949921881
193761 8 18194682803038363213
20510252 161 18128255575659379561
20588541 1 18341333292659498441
20871998 184 18343308062982764439
2334 1 18194403530963163500
23402539 116 18341321198290192541
23557571 272 18201731686342509924
23559900 14 18342737391537740876
2748010 2 18195518414289395933
3312278 4 18407761443229688946
6333449 129 18341891878984019877
69090 78 18340201878204337469

> <PUBCHEM_SHAPE_MULTIPOLES>
255.56
6.16
2.19
0.73
7.79
0.11
-0.02
-0.71
-0.04
-1.76
-0.03
-0.29
0.3
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.558

> <PUBCHEM_SHAPE_VOLUME>
149.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$