90848
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
    1.6348    1.1071   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.3707    1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    0.7651   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -0.5777   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    0.6456   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -1.3251   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    2.0145   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518   -0.5338    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.9030    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426   -1.2878    1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    0.3911    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941   -0.3661   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -1.1548    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -1.9520   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    1.2027   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874    1.4688   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -1.2144   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0899   -0.4099   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -0.0222   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    0.2021    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -2.2869   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -1.5671    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    2.4777   -1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    2.6689    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -0.3279   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319    0.4304    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    1.4789    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    2.8984    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -1.4771    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044   -2.2495    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622   -0.7048    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -0.2655   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -1.2452    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187   -1.6536   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -1.8157   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -3.0165   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  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 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90848

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
225
17
190
9
150
496
185
7
4
552
621
368
21
125
655
26
2
281
192
164
79
585
33
77
314
575
335
19
567
212
498
60
191
272
13
14
96
120
594
245
101
224
31
11
442
446
57
476
520
300
12
176
28
8
329
380
649
81
461
340
535
257
608
471
232
588
179
468
113
336
327
293
124
30
328
362
171
529
137
302
447
65
168
333
231
513
276
506
45
92
449
75
103
105
405
648
215
490
428

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.71
12 -0.14
13 -0.29
14 0.14
2 -0.57
32 0.15
33 0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000162E000000011

>  <PUBCHEM_MMFF94_ENERGY>
8.0264

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 8718826504776556991
11128504 68 13840264797207066335
11543360 7 15213294222989742125
12616999 72 15647046067110991250
12633257 1 16487253270369804310
12670546 177 13839983330757019267
13103583 49 17060341829000806447
13533116 47 17914326030048755543
13911882 115 17533792760145113289
14123255 352 9367337137710157158
14251710 61 18335137600545174829
14251732 14 15502667039431694315
14251757 5 14780414373631490931
14251764 30 18114755914091631931
14252887 29 18340757247672746704
14455015 7 18409452474733067470
14957384 54 11383818343115961646
15061688 2 11095891440926805445
15239191 94 18114453556972689561
15527383 91 17632578249240638704
17041 49 16486974046140846193
17834072 32 8285902602181778142
193927 3 18335139782483500188
19782 4 10879996856560691953
20281475 54 18272082859323922661
20621476 21 18261967287903236018
20645477 70 18193532662277859437
20693207 138 17241042218967170997
20871999 31 15791734105066408505
212916 134 14764355937825689199
21713013 43 17385719210087043655
22765269 38 10231756643696054115
23382010 3 12901541356131195045
328317 168 8070028852575182839
5207 217 8862651370986923073
5352402 22 18336835294228586315
8217 86 17168441466005923315

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
11.62
2.03
1.48
2.45
0.34
0.25
-9.55
1.28
0.65
0.03
-1.36
-0.26
1.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.515

>  <PUBCHEM_SHAPE_VOLUME>
174.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
