22556
 OpenBabel05082101303D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -5.1285    0.8059    0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -1.1846   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -0.5262   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.8941   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -0.7845   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -1.5111    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764   -0.2227    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -1.1574    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    1.2797    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    0.3497    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    2.0733   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2174    0.7446    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    1.0275   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -2.2681   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -0.8098    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    0.5468   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -0.9481   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -1.2647   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    0.1936   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -1.8656   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -0.3669   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -1.1795    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -2.6023    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -0.4270    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -0.7535    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -1.6584    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -1.5496   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    1.5307    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    1.5821    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.9002   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    0.7360    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    1.9143   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8292    1.8077   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    3.1441    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559    1.8710   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5238    1.2841   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    0.1404   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22556

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
122
266
686
67
28
279
325
385
292
33
264
2
39
79
211
678
44
271
331
120
709
50
7
8
662
192
167
329
12
692
718
147
46
696
259
240
77
132
151
554
189
304
45
468
615
524
58
9
550
714
26
404
97
350
101
143
251
16
252
720
104
209
514
13
459
188
6
398
541
429
445
659
208
84
3
497
294
588
24
4
214
406
66
438
233
552
366
155
703
238
114
492
700
29
56
139
655
228
128
219
674
464
283
416
138
458
326
180
135
602
53
146
481
51
368
38
600
453
61
622
393
153
133
518
693
666
450

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
12 0.45
13 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 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>
3

>  <PUBCHEM_CONFORMER_ID>
0000581C0000010A

>  <PUBCHEM_MMFF94_ENERGY>
4.9038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18409163329366661919
11089746 13 18337100199089684566
11543360 7 16774071869502381671
122479 349 18411138082236076706
12596602 18 15574719105404003140
12616999 72 15339119022495281422
13675066 3 17458064841569318563
14123255 352 18335134319148118516
14123255 52 18334572421635998435
14123256 34 7853310769209696544
1420 369 8070032168321655400
14251710 61 9367350340154541446
14252887 29 14490459899345071002
14455015 7 9511461147390265725
14774955 27 18270959154541188732
15239191 94 10809338958025845722
15477762 27 9511461126538207218
17834072 32 18270400619676893800
17834072 33 17131826582155263141
17870717 6 12895354391738485153
17959699 21 18059579044538268465
18915474 69 11887956574976658282
193927 3 10879988090553617911
19782 4 18260543407649644711
20112054 13 18113335331850852862
20281475 54 8935009178479968494
20432913 95 11386372538549228757
20621476 13 17987508393879551440
20621476 21 11815609856610143413
20645477 56 18335991908512007571
20645477 70 17775295928216063366
20871999 31 16773784927343676367
212847 35 18410295805142585338
212916 134 17676201377267502787
21354914 76 11169905087625234064
23402655 69 17775566455236109830
23503953 91 16153430583852725122
23532345 1 18131637759620877518
23559900 14 18201441346627828614
2916195 48 18408322181612673345
328317 168 18272646848769984719
351380 180 18272367542825592130
42 15 13406796605684884751
4259306 186 9799694779074505361
53428517 29 17748823016422751519
548570 60 18343862225469943408
94968 8 8718831990124845168

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
12.33
1.78
1.09
2.92
0.4
0.2
7.26
-0.31
-1.02
-0.03
0.29
0.13
0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.348

>  <PUBCHEM_SHAPE_VOLUME>
168.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
