5341680
  -OEChem-05062419303D

 31 33  0     0  0  0  0  0  0999 V2000
    0.6999    1.8818   -0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -2.5647   -0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    0.9544   -1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613    0.8494    0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -0.4433   -0.6266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.8031   -1.0684 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483    0.7867    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -0.5476    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.8589   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -1.3577   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    1.7943    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -0.9356    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -1.1767   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -0.6553    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    1.4216    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018    0.0713    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    0.4576   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -1.2167    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    0.9618   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -0.7340    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428    0.3969    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    2.8319    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.9724    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -0.3216   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.9548    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014    2.1822    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -0.1877    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -2.0441    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774    1.7869   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261   -1.1493    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    1.2895   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5341680

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
5
3
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 -0.05
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.14
2 -0.57
20 -0.14
21 0.54
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
4 -0.57
5 -0.1
6 -0.52
7 0.09
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 6 donor
5 5 7 8 9 10 rings
6 14 17 18 19 20 21 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
005181F000000001

> <PUBCHEM_MMFF94_ENERGY>
71.7598

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18188202204353109088
10498660 4 13686027457878415627
11089746 13 17274815870208309944
12236239 1 17060616685775610599
12507557 5 18342179990175800649
12507560 40 18334574620526982487
12596602 18 17418093243424792275
12633257 1 17968380142782375897
13583140 156 17096620219876028308
13675066 3 18260263062254536062
14341114 176 18113056034628315520
14350574 20 8934998179073498035
14386348 63 18259705575378169943
14790565 3 17905047307214895772
15188451 53 17168713067485979547
15653759 3 17894630361610120957
17870717 6 11095887085993458777
1813 80 15285358405560620270
18785283 64 18115594905650835460
19784866 170 18408884044839025124
19784866 240 13045940192415581531
19784866 9 18272650151742286426
20157964 124 18201440234288769119
20739085 24 18335707169697775252
20871999 31 12103852254564739387
21033648 29 18340187644503961912
21065199 12 18334016081737271075
21637258 2 14490473127591278033
22122407 14 17703522051375448193
22393880 68 10519992534501169905
22646028 1 13623526861531423067
22854114 59 18411701006060660271
23559900 14 17895763863493689382
26918003 58 18335422369983419217
3472631 163 15697998552596945209
351380 3 13840264797054092465
4028521 119 12247683764176687677
5104073 3 18339072795806123346
542803 24 17060620001405856419
5924683 9 18265051517346734075
602551 16 16877946061440820090
633830 44 17774720974050140956
8272917 22 18059859420087968174

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
12.3
1.82
1.13
4.21
0.23
-0.01
-2.78
5.03
-1.11
-0.12
0.72
-0.01
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.025

> <PUBCHEM_SHAPE_VOLUME>
212

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$