25240476
  -OEChem-04182421153D

 44 43  0     1  0  0  0  0  0999 V2000
    8.2745    0.6534   -0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -1.3783    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    0.4501   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702   -0.3774   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -0.4463   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    0.5224   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804    0.3851   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -0.2537   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553   -0.4634   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    0.5950    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8734    0.3151   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -0.2335    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1438   -0.5365    0.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9032    0.6414    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4190    0.2846    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872   -0.1579    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    1.0620   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    1.1387    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -1.0043    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -1.0513   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -1.0727    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -1.1209   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    1.1720   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    1.1809    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    1.0342   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    1.0448    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -0.9496    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   -0.8724   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -1.0886   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201   -1.1529    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    1.1826    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655    1.3119   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280    0.9843   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507    0.9615    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -0.8643   -0.8508 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -0.9150    0.9062 H   1  0  0  0  0  0  0  0  0  0  0  0
   -8.1961   -1.1594   -0.8647 H   1  0  0  0  0  0  0  0  0  0  0  0
   -8.0881   -1.2196    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    1.2610    0.9517 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.8901    1.2972   -0.8299 H   1  0  0  0  0  0  0  0  0  0  0  0
   -9.4161    0.8903    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2934   -0.3728    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5258    0.9558   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1106    0.1414   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  ISO  5  35   2  36   2  37   2  39   2  40   2
M  END
> <PUBCHEM_COMPOUND_CID>
25240476

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
24
32
5
20
17
3
22
4
13
23
29
7
26
11
28
33
12
8
14
31
27
9
21
19
25
2
6
15
18
10
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.06
16 0.66
2 -0.57
44 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 1 2 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0181239C00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0816

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18272374187920617185
12091667 2 18187364333885461605
13885169 127 18408322160301483973
14123256 10 17240481407801779545
14251764 18 18060139825348341819
14251764 46 18410575088958046214
17834076 25 18410573989446418436
18006028 8 18060700593648716113
20621476 8 18334010588785076045
21150785 3 12684810013562257453
21315763 28 18412262844066276105
22224240 67 15719391750180138889
232437 2 18409167705542963882
23521765 1 18341894095134299621
246663 6 18410294709203277287
28498 318 18411136917935624391
33532 11 18334573517063908930
33684 2 18410573985151451155
5283156 175 18412827975567327412
67123 10 18409167731259721356
8209 1 18410011039841182733

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
31.29
0.88
0.61
11.32
0.09
0
0.99
0.79
-0.65
0
0.1
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.112

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$