43616247
  -OEChem-06192423213D

 23 23  0     0  0  0  0  0  0999 V2000
    3.8778   -0.0425    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -1.4368   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    0.7669    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -0.9056   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    0.5960   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    1.6903   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4881   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -0.6697   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.1824   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -0.2227    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -1.4011    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    0.3702    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984   -0.4155    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967    2.7047    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    2.3310    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -1.5898   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    1.7369    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -1.4132    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -1.9183   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561   -1.9200    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    1.4491    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893    0.0265    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352   -1.4979    0.0003 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  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43616247

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
2
8
6
4
5
7
3
12
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.62
11 0.28
12 -0.14
13 -0.3
14 0.15
15 0.15
16 0.15
17 0.37
2 -0.57
21 0.15
22 0.15
23 0.15
3 -0.55
4 -0.62
5 0.12
6 -0.15
7 -0.15
8 0.16
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
029987F700000001

> <PUBCHEM_MMFF94_ENERGY>
39.3907

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18342739624040046361
10219947 1 18272936024586081876
11401426 45 18410851075209236728
11471102 20 18409727387015528653
12032990 46 18411421670420716230
12932764 1 17023448841891529201
13690532 89 18411136917940924987
14115302 16 17749401381077212247
14252887 29 18060426781004281798
14325111 11 18338516464323379905
18186145 218 17676198113350644739
18522853 276 18343582940720961848
200 152 18131346415114872821
20201158 50 18410013230116462579
20645477 70 18410575097632649878
20871998 22 18129106619539757310
21267235 1 18411428292854384043
21501925 9 18413102853732799320
221490 88 18190749832454521267
22485316 2 18412541033060319158
23402539 116 17917987262029924149
23402655 69 18412538804547507173
42 15 18412266138342758121
5104073 3 18340770433406540115
7364860 26 18269836574522896080
8809292 202 18259990404714120867

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
8.58
1.49
0.59
4.4
0.19
0
-2.89
-0.01
-0.89
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.988

> <PUBCHEM_SHAPE_VOLUME>
140.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
