79541
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.7262    0.1191   -0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    1.7771    1.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812   -2.3818    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -1.2450    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -1.9289   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084   -0.5161    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -0.8467   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    0.6535    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -0.4137   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    1.4072   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    0.6403   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    1.9468   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    0.7883    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -3.1605    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -2.8436    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.5336    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -1.6728    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983   -1.5816   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -2.7993   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -0.1347   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -1.2180   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    0.0409    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -1.2312    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    0.2820    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    1.3433    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211   -1.2945   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -0.0228   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    0.7549   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    2.2419    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    1.5624   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    0.8887   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    2.4847   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    1.1534   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    2.6473   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804    0.2867    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  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 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79541

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
646
93
6
467
98
512
3
42
764
507
443
476
429
52
261
557
41
17
226
565
7
381
297
524
4
809
294
37
144
413
722
145
22
462
201
571
78
149
265
58
276
35
221
318
53
825
575
849
234
95
500
16
174
59
140
683
387
27
546
334
652
587
100
31
175
88
706
108
40
786
231
667
199
465
415
333
398
224
118
721
69
700
66
741
762
179
225
15
670
12
800
441
486
107
321
718
805
83
51
703
172
168
291
76
274
89
365
235
469
116
455
280
106
73
562
219
430
535
643
346
862
775
851
439
299
109
807
313
492

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
13 0.66
2 -0.57
35 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000136B50000005D

>  <PUBCHEM_MMFF94_ENERGY>
6.2827

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18342452642783256746
10681291 71 18041569147597617828
14026960 21 17749385979319012940
14123250 116 18122909999470378556
14123260 362 18272090525708494993
14251757 17 15697456441656389296
15342168 16 18409168796860042869
1741750 31 18268141132045744154
17834072 14 11674874545628744731
18186145 218 18410008828075664734
19107657 9 18342454850512458992
20539926 19 18410855494883747020
20671657 1 18200866293071341374
21503847 285 18267591195442121042
21524375 3 18337661010091597442
22182937 141 18046630272381409376
23532345 11 14490466422846661335
251288 83 11674882221304703366
2637199 183 18342468036309912612
49207404 50 17240485801347620980
57483677 103 18343584027600934153
9882013 296 17967534596987150939

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.16
2.34
1.45
0.15
0.58
-0.04
-6.23
1.03
-1.25
0.03
0.69
-0.35
-1.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.072

>  <PUBCHEM_SHAPE_VOLUME>
162.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
