92138
 OpenBabel05082101313D

 42 42  0  0  1  0  0  0  0  0999 V2000
    3.7816   -0.9271    0.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -0.8605   -0.3429 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4709   -0.2844    0.4452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9676    0.4675    0.3739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4997    0.8497    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -1.9720    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -1.5804   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.1138    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -0.6912   -1.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    1.6393    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -1.3289    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    1.4073    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    0.2599   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    2.9956    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    1.5221   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -1.6107    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -0.4817    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    0.3241    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    1.1528   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    1.7046    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -2.8922   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -2.2379    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -2.4019    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -1.4983   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -1.6606   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -0.0416   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -0.2824   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067   -1.5428   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    2.2923    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    1.3500    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    1.5724    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    0.9851   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.6945   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086    0.6081   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923   -0.6760    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    3.1640    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    3.1436   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    3.7952   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    2.4278   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    0.6380   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867   -1.9880    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -1.4749    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  1  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92138

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
5
16
2
14
9
8
3
12
15
10
4
6
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.28
11 -0.29
14 0.14
15 -0.3
16 -0.3
2 0.14
28 0.15
35 0.4
39 0.15
4 0.14
40 0.15
41 0.15
42 0.15
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 16 hydrophobe
3 8 12 13 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
000167EA0000000B

>  <PUBCHEM_MMFF94_ENERGY>
63.9336

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18338241582026451806
10608611 8 18341609296159090984
10922523 26 18130791110076800542
10967382 1 18195524792257639392
11132069 177 18130229370866397627
11680986 33 18053387595736179246
12173636 292 18335699425217327213
12186901 62 18267889253234743054
12932764 1 17989205979834370830
13024252 1 12035442822880332823
13140716 1 18411702097072524873
13296908 3 18342174492364401840
13380535 21 18267881487923438835
13380535 76 18267016150918861899
13538477 17 18187086118003146456
13764800 53 18408889507863339193
14614273 12 18263351521550055629
14787075 74 17246117697526619090
15775835 57 18199745856130485380
16945 1 18338236097253143807
17844478 74 18339369659465934771
18186145 218 17703798041520346866
19422 9 17894635859379457762
19868273 325 18340481278717222885
20510252 161 18341614849340678504
20511035 2 17982444893461294774
20525323 117 18411972576837557118
20602899 9 16415183543513444063
20871998 184 18343866627853606813
21486144 27 16916791824577604146
21501502 16 18336826368838340635
21524375 3 18051688841786572501
22802520 49 18129675097005208294
2306618 200 17604132775143856069
2334 1 18268145538128529153
23402539 116 18199170944825046262
23419403 2 15263355082208324303
23557571 272 18270687579490345732
23558518 356 18048882884059841089
23559900 14 18130506324455809878
2748010 2 18341040934420483945
6049 1 18059586775690358364
69090 78 17916853630443366605
7097593 13 17753316587649964578
7364860 26 17910670969313111982
81228 2 18409454674009693185
9709674 26 18270398269986859174

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.64
2.5
1.19
3.46
1.21
-0.35
0.09
0.74
-1.58
0.28
-0.13
-0.29
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
648.464

>  <PUBCHEM_SHAPE_VOLUME>
190.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
