5355858
 OpenBabel05082101313D

 45 45  0  0  1  0  0  0  0  0999 V2000
   -0.3726    1.4179    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    1.4175   -2.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    1.8396    0.2665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6272    0.7326   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -0.6829    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    3.1491   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    1.9668    1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198   -1.6913   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -2.1189   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    1.2502   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    1.6788    2.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174   -1.5699    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584   -3.1331   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    0.8185   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    0.0974   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721   -0.3985    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877    0.1994   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -1.4525    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943   -0.2694   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342   -1.9215    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674   -1.3299    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    0.9899   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    0.7146   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942   -0.7421    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -0.9682   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    3.0214   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    3.7427   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    3.7652   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    2.3290    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -2.1035   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    1.3076    2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    1.8127    3.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -2.3561    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -0.7209    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1262   -1.2238    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997   -2.6912   -1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -3.9914   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234   -3.5046   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    1.0572   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -0.1803    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    1.0397   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -1.9251    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.1939   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -2.7473    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849   -1.6943    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 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
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355858

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
357
57
123
178
194
126
189
33
12
338
520
281
1
317
262
220
81
131
232
324
18
101
32
183
258
370
292
223
174
9
138
361
159
24
116
484
325
243
16
79
92
69
293
133
285
201
487
255
441
508
349
503
41
90
240
253
23
59
187
158
3
371
125
468
359
34
445
103
401
439
354
110
395
4
467
22
342
65
275
143
112
20
322
91
250
269
385
144
475
17
373
289
29
397
402
74
191
198
86
155
118
387
251
458
210
102
229
63
122
175
215
331
163
45
152
38
195
234
408
478
14
28
97
245
485
297
153
389
31
7
279
463
106
108

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.71
11 -0.3
12 0.14
13 0.14
14 -0.14
15 -0.18
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
29 0.15
3 0.42
30 0.15
31 0.15
32 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 0.14
7 -0.29
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
3 9 12 13 hydrophobe
6 16 17 18 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051B95200000039

>  <PUBCHEM_MMFF94_ENERGY>
59.6858

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18115286900703640802
10753850 27 18113893901090840467
11265709 11 18336833082193646429
11552529 35 18272086050690215274
12523318 42 18341599383421875970
12596602 18 18272087185125941224
12633257 1 16916785244492911031
12760667 363 18409728487039203623
12824470 246 18410008840554196297
13004483 165 18411415150597180925
13103583 49 17988372567343187507
13544653 18 18336827601672977847
13583140 156 17702648957469587904
13631057 29 18412823599317692042
13955234 65 17547294866804513385
14178342 30 18058183729822518828
14251764 30 18042975453150885435
15880784 105 18335139753062326960
20681651 13 18265891367940939176
21315759 148 17703794679009658958
23419403 2 17845072130421571897
23559900 14 18338503214159867917
23622692 118 18335420179560797276
3027735 51 18261386698761723411
351380 3 18409448128300504263
4015057 19 16588317115204920372
46194498 28 15647902698312409103
463206 1 18191306185560429939
5104073 3 18272080553728046010
57724786 102 13326563099824550442
5924683 9 18336825299465064020
7970288 3 18337386157807355431

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
12.59
3.23
1.7
9.43
0.06
0.68
-13
0.71
-4.71
0.08
-0.64
0.98
-1.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
854.657

>  <PUBCHEM_SHAPE_VOLUME>
243.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
