985
  -OEChem-06042102293D

 50 49  0     0  0  0  0  0  0999 V2000
   -9.5605    0.6695   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5332   -1.3534    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700   -0.4356    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    0.4509    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    0.4092    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.3346    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -0.4722    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    0.5050   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.3187    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.3321   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -0.5009   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    0.5561    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645    0.3517   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165   -0.2275   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4506   -0.4776   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1730    0.6435   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.3603   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4681   -0.1310   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -1.1149    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   -1.0564   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    1.0745    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    1.1356   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    1.1058   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    1.0123    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -0.9824    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -1.0030   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -1.1927    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -1.0564   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    1.1259   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    1.1921    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    1.0785   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    0.8661    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -0.9849    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734   -0.9811   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   -1.2311    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -1.0741   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    1.2318   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806    1.1888    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1435    1.0427   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753    0.9681    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9460   -0.9033    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9313   -0.8708   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4539   -1.0823   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650   -1.1782    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1671    1.2837    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1683    1.2834   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7586    1.0487   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6026   -0.2843   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7686    0.9489    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3937    0.1519   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 50  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
985

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
35
17
42
14
3
43
10
34
2
11
32
41
13
6
38
12
20
29
31
44
16
9
36
30
18
4
27
37
39
21
15
22
28
23
8
5
40
25
19
26
24
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
16 0.06
18 0.66
2 -0.57
50 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000003D900000001

> <PUBCHEM_MMFF94_ENERGY>
0.1548

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410573980856483846
14251764 18 17313099740048573361
14251764 46 18410573985156732386
14251920 1 18410855455833194499
15510794 2 18410859854587223966
16120349 18 17676772058995734188
21362267 2 17895746418001704876
21362267 20 18412261765603418667
21362267 313 17968930869665210960
22224240 67 17603585239933789043
232437 2 18409729560654108706
23521765 1 18341894090834051073
23581129 1 18409449184756249284
246663 6 17632860827834001225
33684 2 18410855455838469248
67123 10 18410573989451693188
8209 1 18410575084663085409

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
40.32
0.87
0.61
13.19
0.07
0
0.29
1.33
-0.63
0
0.1
0
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.356

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
