69350
 OpenBabel05082101303D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -0.8416   -1.4593   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   -2.6001   -0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    0.5516    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -0.5044    1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    1.1708    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -1.6719    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835    0.1127   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -0.3837   -1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    1.4355    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195    2.2779   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -2.3872    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -0.6482   -1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    1.9469    1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.6884   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    2.9080   -1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050    0.9398    2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    1.3683    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    0.2416    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.8646    2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -0.0532    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.5748    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    0.4084   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -2.3873    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482   -1.3331    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -0.6579    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    0.2544   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    0.3516   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -1.3051   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    2.1886   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.3616   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    1.8865   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    3.0541   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -2.8051    1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -3.2060   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -1.0293   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.2776   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    2.1707    1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.8858    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524    2.1643   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    3.6997   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    3.3507   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    0.5901    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.4068    3.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    0.0738    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69350

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
509
73
207
242
56
12
3
84
522
366
151
135
36
11
17
86
479
4
33
120
68
379
173
270
103
34
20
413
454
79
225
142
393
496
18
52
35
6
486
419
138
421
540
100
266
81
305
480
127
31
8
30
554
29
429
93
548
336
108
202
38
110
88
43
5
144
323
114
55
481
518
41
195
437
46
462
197
149
83
247
430
485
192
438
532
324
252
383
390
184
538

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
12 0.06
14 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00010EE6000001FD

>  <PUBCHEM_MMFF94_ENERGY>
13.76

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716301 132 18335135380384868252
13294875 104 17537147052335984659
14251764 3 18265315245128083405
14817 1 15187145933694971021
15852999 172 18190728744138931925
15881359 60 17841695606841126701
18219364 16 18201732729571260680
18981168 100 17989203772020792282
19930374 2 18268134530121795513
238 59 17774426214091100740
3286 77 17487927637525029054
3524813 1 18127719125674578154
4175511 376 17769630054292161229
90316 7 17904186371633068057

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.81
3.23
2.25
0.98
0.42
0.61
2.02
0.7
-2.12
-0.97
0.75
0.58
2.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
584.618

>  <PUBCHEM_SHAPE_VOLUME>
199.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
