132317335
  -OEChem-06192423293D

 29 30  0     1  0  0  0  0  0999 V2000
   -3.8665   -0.2707    0.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -0.4176   -0.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324    0.1657    0.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    0.0193   -0.9623 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    0.6336   -0.8439 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507   -0.4267    0.4043 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7621   -1.9641    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    0.1770   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -2.5401    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -1.8727   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    0.2627    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    0.8750    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225    1.1630    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    1.7280    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    2.4676   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -0.1536    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -2.3944    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -2.2633   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    1.2645   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -0.0440   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -3.6210    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -2.3854    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941   -2.0962   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -2.2637   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.1032    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    1.7146    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    2.1955    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    3.5436    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931    2.0435   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317335

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
30
34
65
20
43
59
48
67
28
12
50
49
58
22
7
13
31
8
57
53
61
62
52
41
40
29
4
27
19
24
44
47
54
70
25
42
17
15
39
21
10
11
46
35
33
60
18
14
56
66
64
9
32
45
26
23
51
68
6
36
16
37
2
38
69
63
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.3
11 0.62
12 -0.3
13 0.08
14 -0.14
15 -0.3
2 -0.66
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.31
4 -0.42
5 -0.23
6 0.26
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
5 3 4 5 12 13 rings
6 2 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
07E3009700000001

> <PUBCHEM_MMFF94_ENERGY>
24.0236

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18263643952924748832
10498660 4 18339919321091722577
10608611 8 18128814329893501920
11543360 7 16056303007978573269
11715629 250 18201431489002085892
11769659 78 9439107759091714745
12173636 292 18411132580013413366
12346645 44 18408601444280234883
12491281 212 18261110802778211890
12500047 106 18341612637817525702
13618510 140 18339358544359721329
13764800 53 18334863869405308459
14123255 52 18410852131692362553
15775835 57 18410292480147042217
16945 1 18337949116233926139
17357990 137 17676498275830320126
1741750 31 18341610395485862161
17834072 32 18410575072000522121
1798214 55 18339359665188144385
18186145 218 17989212533695949928
201361 129 18266178331553407915
20510252 161 18268995460721990051
20524608 308 18272089464920560646
20645477 56 18200878495057072568
20645477 70 16702035170954999060
20671657 1 18123466085997430459
20871998 22 8934704604905058079
21501925 9 8646188330028762661
21524375 3 18410568449091931715
22926399 65 18341613732971181496
23402539 116 18127965524144623287
23526113 38 17632581582283187354
23559900 14 18201722856427825636
25 1 18201723907660851416
276578 36 18261675883114513722
305870 269 18335417907317362595
3071541 12 18123470466848332527
4028521 119 18202563968888841185
633830 44 18272368612082889397
6430166 295 18411413986740061024
7364860 26 18053099514962435503
81228 2 18047464805627656619

> <PUBCHEM_SHAPE_MULTIPOLES>
282.9
7.25
2.46
0.86
1.82
0.68
0.01
-5.38
0.1
-1.87
-0.25
0.54
-0.04
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.967

> <PUBCHEM_SHAPE_VOLUME>
163.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
