123745
  -OEChem-04192409483D

 26 25  0     0  0  0  0  0  0999 V2000
    0.1803    2.1283    0.0855 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    0.6346    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -2.8596   -0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -1.7404    1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -0.8144   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -0.6521   -0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    2.1156   -0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    3.0218    1.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -0.6627    0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    0.2235    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    2.5803   -0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -0.4515   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -0.5505   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.3332   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -1.7237    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -0.6880   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -0.2281   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.2734   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -1.4522   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -1.2277   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.5081   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -3.6623    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -0.8894   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519   -0.5616   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408    2.9077   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    3.9986    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123745

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
8
17
23
4
19
13
22
3
21
14
15
20
18
9
7
10
12
6
2
5
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.57
11 -0.7
12 0.34
13 0.06
14 0.06
15 0.66
16 0.66
17 0.66
2 -0.55
22 0.5
23 0.5
24 0.5
25 0.5
26 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.65
7 -0.77
8 -0.77
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 acceptor
1 11 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 3 4 15 anion
3 5 9 16 anion
3 6 10 17 anion
4 1 7 8 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001E36100000001

> <PUBCHEM_MMFF94_ENERGY>
2.3704

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.196

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18409165472106891396
108231 29 18410857659151449922
11680986 33 18050005794358495171
13380536 237 17906444790149631271
14614273 12 17899984824181448468
16945 1 18260547801100715918
18186145 218 18335421278892966479
187816 3 18335425642769896630
193761 8 17834113421858575127
20510252 161 18340486639210857168
20511035 2 17835230525856933892
21041028 32 18199209372335417105
21501502 16 17976817915035883158
21947302 44 18194113255693129717
22344851 12 13203316985123459451
23402539 116 18341047407321178350
23419403 2 17900850406315419275
2748010 2 17329712531309685004
3060560 45 18269530837470986287
3250762 1 17832990820497236663
353137 74 18190746319028607879
4369600 1 18410854330573199755
568465 68 17825422684837624363
63268167 104 18341330106189481709
68250623 7 17981034537991841935
7364860 26 17914046761825255365
81228 2 18267320746057954864

> <PUBCHEM_SHAPE_MULTIPOLES>
295.01
3.95
2.89
1.28
0.4
1.72
-0.3
-1.2
1.18
-0.29
-0.64
-0.02
-0.07
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.577

> <PUBCHEM_SHAPE_VOLUME>
175.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$