132306313
  -OEChem-06192423273D

 35 36  0     0  0  0  0  0  0999 V2000
    1.1354    3.3085    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -0.9986    1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    1.1433   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    0.4954   -0.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -1.6063   -0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    1.9970    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    1.7630   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037    2.6197    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.3992   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    0.1594   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -1.0970    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -1.4304    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -2.0713    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -1.7638   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801   -0.4775   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -1.3717    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777   -1.6218   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019   -1.4471   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    2.7870    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    1.4301    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    1.0183   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    2.5287   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    3.3454    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    1.8609    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    1.6400   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    2.9611   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -0.6771    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -2.3737    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -3.0742    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674   -2.5074   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7314   -0.1870   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -1.9597   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016   -1.9464   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052   -1.6308   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164   -1.1229   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306313

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 0.41
11 -0.14
12 0.44
13 -0.15
14 -0.15
15 0.16
16 0.62
17 -0.14
18 -0.3
2 -0.57
29 0.15
3 -0.84
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
4 -0.62
5 -0.73
6 0.37
7 0.37
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 cation
1 4 acceptor
1 5 donor
6 1 3 6 7 8 9 rings
6 4 10 11 13 14 15 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E2D58900000001

> <PUBCHEM_MMFF94_ENERGY>
54.7167

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18191024715046926539
13027679 85 18411141294718620277
14181834 199 18122041350771436967
14790565 3 17762058735698889493
14955137 171 18125184678996453339
15475509 8 17985277279060093861
16945 1 18260542278194649395
17357779 13 18270668797271072478
19868273 325 18337957787830886542
20600515 1 18337933654446541746
20691752 17 17096351990752732939
20723712 36 17912115792453953913
20905425 154 17977675534116189046
21041028 32 18340225045759047033
21623110 236 18337969951927485060
22182313 1 17897145027035607047
23402539 116 18339359656846259806
23419403 2 18049966070153376532
23557571 272 18270400469643214806
2748010 2 18043521923055854151
3071541 250 18340494460029883059
350125 39 18335139749057951725
465052 167 15730369579589852395
4663303 62 18197494228294697211
7364860 26 18197216060310883563
81228 2 18195251009567382210
84936 31 17630874096464601298

> <PUBCHEM_SHAPE_MULTIPOLES>
343.75
5.93
3.52
1.23
1.46
2.65
0.08
-5.21
-1.84
1.46
0.27
0.45
0.39
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.914

> <PUBCHEM_SHAPE_VOLUME>
194.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
