105651
 OpenBabel05082101313D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -2.4985   -2.0384    0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052   -2.1147   -1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960    0.4428   -1.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.3841    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -0.1260   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -0.0727   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    0.2837   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    0.4032    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.2753   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690   -0.0763    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    0.2114   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    0.8716   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -0.0487    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    2.2366   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    0.3984    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    2.6835    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    1.7645    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -1.4812   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -3.4466    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903    1.4793    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    0.0140    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012    0.2457   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -1.2208   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    0.3147   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -1.1675   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -0.0333    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.3797    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816    0.0310    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3256    1.4982    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -1.3688   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -0.0008   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110   -1.1697    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8568    0.3035   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750    0.2763    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    0.2962    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    2.9609   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -0.3081    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    3.7472    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253    2.1127    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -3.6766   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -3.9956    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -3.7413    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  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  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  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 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105651

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
289
24
247
398
358
33
361
58
379
479
365
22
419
473
394
111
412
89
39
5
35
264
370
19
453
276
135
74
161
457
494
180
290
101
78
90
440
82
96
2
357
76
282
93
301
429
173
12
144
41
120
442
36
454
270
18
27
113
3
80
94
418
349
75
333
92
29
59
411
48
14
399
8
26
109
44
207
20
420
38
17
99
16
278
143
249
417
121
371
9
427
242
34
325
87
268
347
251

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.33
12 0.18
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 0.28
2 -0.57
3 -0.63
35 0.06
36 0.15
37 0.15
38 0.15
39 0.15
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 6 8 hydrophobe
3 5 7 9 hydrophobe
6 12 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00019CB300000018

>  <PUBCHEM_MMFF94_ENERGY>
38.0244

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.46

>  <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 17275112691171877993
10319926 262 18340757226682850000
10411042 1 18124031502069519583
11315181 36 18334573577008276100
12091667 2 17918268758402220236
12616971 3 17312830385622572652
13668630 136 13406797705834907408
14844126 61 18263368139095451019
14933364 13 18343021082681062304
15183329 4 17676198088266988042
15348495 7 18341890831872012040
15716309 27 17530683195987085824
17093844 174 17989481931667651416
17780758 139 18259987093119930800
17844677 252 18201158858138777088
18927931 339 18410296947103148798
19489759 90 18341891900675036784
220451 1 17894911816029958010
23081809 10 18113900481771632636
23559900 14 18191297389203156832
23728640 28 18335993034178496347
4073 2 18408890642447303610
5104073 3 18337949091197378504
5364581 5 18198335359381189152
58260988 114 16081951350538028587
5924683 9 18271522091493573023

>  <PUBCHEM_SHAPE_MULTIPOLES>
374.29
18.16
2.64
0.94
52.02
1.64
0.03
-3.5
-3.85
-5.97
-0.62
-0.36
0.18
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
743.754

>  <PUBCHEM_SHAPE_VOLUME>
223

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
