8193
  -OEChem-04242420033D

 39 38  0     0  0  0  0  0  0999 V2000
   -7.5285    0.3835   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    0.4287    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -0.3869    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -0.4382    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    0.4227    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.3775    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -0.4451    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521   -0.4891    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    0.3694   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    0.3748   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -0.4932   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -0.4636   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418    0.3596   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    1.0638   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    1.1013    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847   -1.0198   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -1.0699    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -1.0648    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -1.1190   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    1.0229    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    1.1283   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    1.0490    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    1.0141   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -1.0823   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -1.1160    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -1.1091    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -1.1690   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    1.0524   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663    0.9951    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290    1.0776    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    0.9942   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759   -1.0776   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973   -1.2052    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.1331   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322   -1.0655    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925    0.9291    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5316   -0.2750   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714    1.0657   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124   -0.1916   -0.0182 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>
0000200100000001

> <PUBCHEM_MMFF94_ENERGY>
-2.2519

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18060705013644395315
12091667 2 18334576846169296195
13533116 47 16805591543914140864
14123256 10 18410292505885047946
14251764 18 18343303651972054776
14251764 46 18410575084663085411
17834076 25 18410293609686374758
18006028 8 17632577149597434641
20281389 69 18113334211112522924
20621476 8 18260266317554922942
22224240 67 15285358444462908016
23402539 116 18060414733478325565
23521765 1 18341895194651208642
33684 2 18334574638028650370
42788 4 18410573989446444424
8209 1 18410855464428416852

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
22.52
0.79
0.61
0.01
0.02
0
-0.73
0.52
0.04
0
0.06
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.372

> <PUBCHEM_SHAPE_VOLUME>
171.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$