10408
 OpenBabel05082101303D

 55 54  0  0  1  0  0  0  0  0999 V2000
    2.2298    3.8362    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -0.9785   -1.7384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2328   -2.2634   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -2.9118   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.3718    1.4471 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1135   -1.9710    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -0.3271   -1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.0799   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.3417    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    0.4965   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -1.2682   -3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    0.8330    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -2.4613    2.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.7830    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    1.5569    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    1.8185    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026   -0.4512    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    2.7078   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    2.3940   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -0.2639   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -2.9964   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -2.0862    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -3.8079    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -3.2694   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -0.8545    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -2.5317    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -1.1928   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    0.6246   -2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -0.9697   -2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    0.5941    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   -1.0111    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -0.8517    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    0.0966    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251   -0.2081   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    1.4126   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -0.3639   -3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -1.5997   -3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584   -2.0401   -3.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    1.2872    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -3.1265    2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -2.0144    3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -3.0683    2.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    1.4749    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    0.4229    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    1.9970    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    0.9458    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    2.7060    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    2.1516    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    1.3754    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301   -1.1998    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -0.8937    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -0.2391    2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    2.1906   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    1.5311   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    3.2503   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  1  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  6  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10408

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
586
100
521
723
48
182
152
732
193
68
118
3
667
297
284
671
183
61
526
103
300
233
142
58
740
131
382
261
324
5
613
82
59
155
639
467
674
196
127
52
659
158
398
487
670
36
353
168
7
637
81
726
443
482
98
96
75
121
263
267
554
198
111
274
205
250
108
658
163
117
249
633
9
568
128
143
10
77
734
433
459
38
685
345
18
472
151
40
43
204
76
306
480
605
69
218
65
2
303
242
253
110
185
606
604
8
426
265
733
573
53
161
41
28
363
63
6
200
692
107
175
328
37
4
136
23
722
252
394
153
66
70
80
208
260
112
106
227
714
308
50
26
288
712
424
538
17
431
99
512
30
272
350
262
257
12
510
35
13
25
97
351
528
469
337
102
84
628
85
452
44
546
619
22
296
371
497
256
673
442
140
211
612
523
572
486
465
636
700
369

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
18 0.45
19 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe
3 12 16 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000028A80000024A

>  <PUBCHEM_MMFF94_ENERGY>
25.5985

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18267846334117489394
11244481 83 17603595105505251169
11640471 11 18056457655396440728
12422481 6 17699268985754266938
12633257 1 17967803942849500771
12788726 201 17407671174410226911
13583140 156 18186512194967258325
13965767 371 17769057238856955498
14123250 116 17618214448273645200
14817 1 12567913605046261830
17859628 37 17912358728261959445
23419403 2 16827072800890316942
23559900 14 18126305068734671831
2637199 183 18200048363588515988
35225 105 17108793118944124801
3797600 57 18196660815808464043
4409770 3 15825797718119108039
539174 4 18195778921240782692
57100710 29 17771874312127515486
6786 2 17610379216992390182
8988823 20 18187076240369623951

>  <PUBCHEM_SHAPE_MULTIPOLES>
385.14
6.5
3.77
2.75
9.57
2.13
0.77
2.23
-4.1
-3.78
0.28
-0.48
-1.22
-1.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
710.567

>  <PUBCHEM_SHAPE_VOLUME>
244.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
