8194
 OpenBabel05082101303D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.1331   -2.6970    0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.8735   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    1.8362   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    0.6862    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    1.8658    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    0.7533    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    1.8352    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -0.4301    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    0.5530   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -1.7816    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -0.7088    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -1.8355   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -1.9504   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    2.8019   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    1.9304   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    0.9308   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    2.6905   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -0.2293   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    0.6352    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.0473    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    2.7922    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    0.8393   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    1.6740    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    1.9068    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    2.7049   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -0.4448    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -0.2809    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    0.4954   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    0.5964   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -2.0138    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -2.5631    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   -0.8374    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -0.6682    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -1.5418   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -1.1906   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -2.8570   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -2.1609   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8194

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
817
313
2
252
405
42
531
835
91
241
95
815
83
651
709
24
753
21
155
399
470
75
227
12
473
8
88
62
515
759
48
15
784
22
696
633
185
610
194
199
548
183
76
461
100
348
769
47
257
125
113
785
170
789
135
3
409
569
212
186
178
143
177
119
832
435
23
795
628
104
63
369
467
167
798
638
217
652
353
121
431
601
797
140
793
269
563
55
30
546
650
750
809
287
776
191
52
598
118
335
640
751
700
471
284
28
597
521
500
781
717
133
261
683
180
820
516
596
303
625
79
19
542
801
328
679
451
822
555
508
454
804
346

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
13 0.45
37 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 12 hydrophobe

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000200200000139

>  <PUBCHEM_MMFF94_ENERGY>
3.1821

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18342747303584242995
117890 22 18271530780133246006
12006461 19 18341049636192822792
12555020 224 18265040354773730541
12596599 1 18341053999842607834
12841375 7 18259990344726847860
13255334 9 18340771455566986454
13911882 115 18202562874479191654
1420 369 18410857706702370123
14251705 54 18411420647759914647
14251710 61 18412267237506362702
14251731 5 18411985783893913603
15352361 1 18410007771165666987
17834074 16 18341892931614984762
18186145 218 11242258398825454540
18915474 69 18261404304153728094
19107657 162 18342735204645136708
20281475 54 18409451384033199732
20291156 8 18409166649117840883
20621476 51 18119508978040809306
20621476 91 18043504215337983032
20671657 53 17676757781796233765
21354914 83 18410856555350123022
21864079 5 9583518706989307972
23503958 8 18343582927915142537
235170 7 13551770495198939154
23559900 14 18341320154655746848
556388 4 18192145125748317923

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
9.16
3.06
0.94
2.88
1.21
0.06
6.93
-0.34
-2.17
0.28
0.58
0.01
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
470.23

>  <PUBCHEM_SHAPE_VOLUME>
168

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
