24513
 OpenBabel05082101303D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -0.9027    0.8420   -0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999    1.2577    0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -1.6113    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.0593   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.5380   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -2.2034    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -1.0734    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -0.8790    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292    0.3051    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    0.2801   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    1.4300   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    2.7735    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    1.5941   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.8818    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -0.6355    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227   -2.3087    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -1.3949   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -3.0422   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -0.8779   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -2.5322   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -2.9795    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -2.5276   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.0559   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -1.8047    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -0.6090    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -1.0737    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.5198    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    0.3025    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   -0.0891   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    1.4811   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    1.2406   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.7632    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    3.0257    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    3.5650   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    2.0198   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    2.4117   -1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    0.9481   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    1.7373    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5724    0.0451    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129    0.6474   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  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
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24513

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
221
289
85
397
36
75
691
28
64
6
142
425
157
226
66
103
43
357
187
209
70
86
469
683
14
12
111
515
372
278
333
169
486
35
4
46
24
364
27
249
356
213
3
329
479
415
631
204
21
92
156
16
315
37
141
207
87
138
51
73
292
266
400
318
272
294
223
2
195
97
306
590
44
314
192
5
140
379
128
288
9
369
255
358
265
20
331
171
468
286
8
40
112
113
18
659
389
282
413
10
130
164
129
446
123
332
366
459
17
498
181
608
394
235
522
384
104
48
416
342
287
96
605
229
133

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.56
13 0.28
14 0.28
2 -0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00005FC1000000DD

>  <PUBCHEM_MMFF94_ENERGY>
20.0612

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18411984654528557019
12633257 1 18335128787646875536
13618510 140 18340769342379571904
13897977 150 18410571803334471029
14026960 21 18411144644877137147
14251717 144 18341045233893419085
15775835 57 18335988644410273928
18219364 16 18263070029356448500
20304884 271 18341894151285587090
20645476 183 15123211209587880117
20671657 1 18413110550440768174
21041028 32 17186441235582800006
21501502 16 18339635754423292522
21524375 3 18264490594153652563
22959321 45 18187652456859668908
23388829 49 17832424576303789231
23532345 42 17968109603072014539
31174 14 18263081020082676822
3524813 1 18262235508731664348
44154327 71 18114754818695369964
6333272 397 18412827954245627859

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.67
2.9
1.07
1.09
0.3
0.29
2.96
-1.86
-1.07
0.18
0.17
0.3
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
497.922

>  <PUBCHEM_SHAPE_VOLUME>
177.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
