8193
 OpenBabel05082101303D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -6.1188   -1.4566   -0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    1.9104    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.7950   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    1.4216    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    1.2010   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.7819    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    0.0590   -1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    0.2705    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -1.1077   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.3833   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -0.7039    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -0.8782    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302   -1.9098    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    2.6979   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    2.3677    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    0.3763   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -0.0095    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    2.2707    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.6979    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    1.6284   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    2.0091   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.5113   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -0.0689   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    0.4536   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.3145   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    1.1051    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -0.4565    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -1.5908   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -1.8660   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    0.3289   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812   -1.2239   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    0.0123    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -0.2177    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036   -1.6362    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497   -0.0496    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -2.6448    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819   -1.6007    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -2.3985    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9355   -1.7568   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 39  1  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
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8193

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
232
32
905
453
251
500
53
903
529
870
318
207
2
155
137
662
15
237
209
61
466
835
338
3
203
136
175
30
26
915
256
738
741
511
906
471
197
783
710
326
208
28
65
815
14
35
192
893
849
98
554
909
588
226
266
646
803
22
216
839
45
669
593
544
146
96
691
79
795
768
135
181
234
48
608
411
132
468
730
498
72
288
244
168
277
224
445
756
80
291
204
736
376
882
681
536
470
103
639
782
113
105
895
731
195
91
868
521
576
202
6
507
875
13
603
568
798
95
120
25
528
907
382
422
75
139
272
397
88
435
801
664
694
615
378
520
638
324

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
12 0.28
39 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 13 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>
1

>  <PUBCHEM_CONFORMER_ID>
0000200100000020

>  <PUBCHEM_MMFF94_ENERGY>
0.1849

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 8430315744691004031
10378564 45 15140949647832454082
10447042 23 18408600366559935478
11159736 12 18334860472365498608
12555020 224 17530686493825877987
12596602 18 13686303478552797311
12892183 10 15482401858620111025
1420 369 18343306933422209222
14251740 57 18129383700987243382
14251751 18 18409159996208237629
14251752 14 18260545585815456629
14252887 29 16630538305860846556
15342168 16 9223232936086778649
15806764 133 13407951101510585812
17834072 32 8214131945912382983
17834072 8 14345797132481662434
1798214 20 18187647985745992154
20369508 70 18342177803684324004
20374829 77 18412545410196554637
20621476 78 17968088677764885338
20621476 91 17773573032075930810
20626108 58 18261388902311684336
20645477 70 18409737282794258652
20671657 53 18334861618779550749
21354914 55 10735876157799169841
22218785 32 15213304131358163416
22959321 94 18202001014856288718
23253445 4 15482667983299205993
251288 83 17989487399335267864
3004659 81 18340779198976069268
351380 3 18202008732675292527
449060 50 13110963110901074200
5104073 3 17702955858963992931
57583515 39 17967809418890916562
59682541 52 15936955384639170571
76465 3 18334294232493703536

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
13.55
1.88
1.25
10.62
0.02
-0.07
10.9
-0.45
-0.79
0.4
-1.12
0.1
-1.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.734

>  <PUBCHEM_SHAPE_VOLUME>
170.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
