58244749
  -OEChem-04262409233D

 34 36  0     0  0  0  0  0  0999 V2000
   -2.0271    0.7837   -0.1892 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3724    0.8784   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -1.4371    0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -1.4689   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -0.0931   -0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -3.4168    0.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    1.1232   -0.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -1.1622    0.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    0.2995   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -1.1851    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    2.2107   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -0.2417   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -0.1121   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -2.0239    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    2.2703   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    2.9422    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235    0.4027   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.8092   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -0.5790    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    2.5747   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    2.4058   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    2.5691    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    2.3996   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    2.9946   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    2.7023    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    4.0246    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    2.6643    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    1.1441    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    0.8190   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361   -0.4151   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -3.8329    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -3.9963    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    1.5866   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109   -1.1793    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
58244749

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.69
10 0.24
11 0.49
12 0.59
13 0.53
14 0.45
15 0.51
17 0.14
18 0.14
19 0.14
2 -0.76
3 -0.61
31 0.4
32 0.4
33 0.15
34 0.15
4 -0.62
5 0.9
6 -0.9
7 -0.71
8 -0.71
9 0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 6 cation
1 6 donor
1 7 acceptor
1 8 acceptor
3 1 4 13 cation
4 2 3 5 12 cation
5 2 3 9 10 12 rings
5 5 7 8 18 19 rings
6 1 4 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0378BE8D00000002

> <PUBCHEM_MMFF94_ENERGY>
65.504

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.881

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905890636158246835
10493431 412 18197787596226430409
10608611 8 18413103983398959808
10616163 171 18410577327148327614
10967382 1 18409729530161939839
1100329 8 18338801225398445625
11132069 177 18408599284059358552
11578080 2 17057512923237751347
11680986 33 18195521730099074617
12173636 292 18411132498430159724
12390115 104 18128554672950189593
12403814 3 17675920997702618389
13140716 1 18194690482302407443
13380535 76 18412825763638467399
13862211 1 18410287030324374799
14115302 16 18260554458310366741
14790565 3 18338805511681530409
15042514 8 18336833099405885171
15196674 1 18409448128220694294
15209294 21 17916597427418359257
15309172 13 18264494996563196177
15442244 35 18409166576477897696
15475509 84 17690596343282899731
16945 1 18339092552666012927
17804303 29 18412266176633538380
18186145 218 18196375814679518316
19591789 44 18193558852677167502
200 152 17703785942339024271
20510252 161 18343302526796358737
20645477 70 16701748146980840326
21029758 11 18342449370377133197
21267235 1 18408893914621370434
21501502 16 18119814861173542940
2334 1 17834116720641105383
23402539 116 18342448240847843751
23419403 2 16534480812440295701
23463225 33 18335137583776820670
23557571 272 18269566090309123094
23559900 14 18341609373917135536
2748010 2 18121507855967404343
3091708 16 9056166550756066899
335352 9 18409446972879740847
3421961 26 17038112178232288315
34934 24 18336256929505709690
4214541 1 18410292485001185100
43471831 8 18191303771598418403
474 4 17096375110772905324
5104073 3 18337389443561780370
54173680 148 18337392771950703627
58807428 26 18121501245712003762
69090 78 18412259536524596975
6992083 37 18187374198602966764
7364860 26 17907578378122098600
8809292 202 18335984263132383339
9709674 26 18342461430761514150

> <PUBCHEM_SHAPE_MULTIPOLES>
351.16
7.53
2.95
0.66
6.32
0.28
-0.05
-0.6
0.11
-2.24
-0.44
-0.16
-0.2
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.734

> <PUBCHEM_SHAPE_VOLUME>
186.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$