32912
  -OEChem-10091910113D

 50 49  0     1  0  0  0  0  0999 V2000
   -1.1700   -2.3875    0.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -1.9735   -1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -0.1148    0.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2082    0.5377   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    0.6261   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -0.0787    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    0.6340   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    0.0658    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.0198    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719    0.8301   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7039   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1772    0.2941    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -1.5713   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6300    0.0120    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3871    1.0444   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846    0.7843   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6903    0.4915    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1485    0.0820    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.0551    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    0.4903   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    1.6030   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    0.5658   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    1.6895   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -0.0529    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -1.1344   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    0.6093   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    1.6902   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    0.0956    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -0.9870   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -1.0342   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    0.0237    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    1.8891    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232    0.7829   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    0.7363   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    1.7446    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -0.7743    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    0.3892    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923   -0.0709    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -1.0081   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3117    2.1094    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022    0.9665   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    0.8894   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550    1.7952    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7218    0.5814    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115   -0.5645    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5415    1.0433   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619   -0.0126    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247   -0.9204   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331    0.6510    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -3.3338    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 50  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32912

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
31
41
19
13
16
34
12
40
35
7
17
45
10
22
32
27
5
37
28
30
36
6
42
8
44
15
29
46
43
3
23
24
11
33
39
21
38
2
25
4
14
26
18
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
13 0.66
2 -0.57
3 0.06
50 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 18 hydrophobe
1 2 acceptor
3 1 2 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000809000000001

> <PUBCHEM_MMFF94_ENERGY>
3.0155

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17676210178167136401
11315181 36 17775289404555697320
13073987 5 12180105572595715284
13533116 47 17274823494197610854
14123256 10 9583519815222940424
14251764 18 18335698347106676106
14251764 46 18343302565867704496
155225 1 18272934891601634393
15849732 13 18040436594121672045
18335252 98 11818988574337724504
21150785 3 14261351353860773120
21267235 1 9007055772953300327
22224240 67 15068342323613480825
23402539 116 18060133262981406437
23521765 1 18341895190414594944
23559900 14 17846490478898548216
246663 6 12540695912160834160
335352 9 18411418435899249756
33684 2 18413670201743417592
4325135 7 7781515919420983184
5283156 175 10375874078382560608
559249 180 18411698828992640030
59682541 35 17749113309489710097
59755656 520 18335976541293187039
67123 10 18260548935114454865
8209 1 12463570677446406360

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
27
1.38
0.78
15.18
1.01
0.07
-9.88
-3.32
-0.9
0.09
-0.15
0.2
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.664

> <PUBCHEM_SHAPE_VOLUME>
228.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$