69553079
  -OEChem-04192401203D

 40 42  0     1  0  0  0  0  0999 V2000
    0.3196   -2.6859   -1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -4.0768    0.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    1.1109   -0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    0.4937    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    1.9581   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    0.2127   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.4267   -0.1811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3830    2.6028   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    1.4770   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -1.9054    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -0.0678    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    0.3680   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -0.1859    1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -2.9040   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    0.6905    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    0.1301    2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    0.4958   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    0.5632    1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    0.9288   -2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    1.2209   -1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    0.4130    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    2.0615   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    2.4415    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931   -0.6660   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    0.0673   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -0.3183   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    3.0449    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    3.4043   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368    1.6856   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    1.3640    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677   -2.0956    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -2.1434   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -0.5239    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    0.0400    3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    0.2802   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    0.8043    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357   -4.8294    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -4.2421    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    1.0343   -3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045    1.5639   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 14  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69553079

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
7
17
18
23
22
21
6
13
25
20
2
4
27
16
8
11
9
26
3
10
19
12
15
5
14
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.06
11 -0.14
13 -0.15
14 0.57
15 0.31
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.8
20 0.16
3 -0.62
33 0.15
34 0.15
35 0.15
36 0.15
37 0.37
38 0.37
39 0.15
40 0.15
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
5 4 5 6 8 9 rings
6 11 12 13 15 16 18 rings
6 3 12 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
04254BB700000001

> <PUBCHEM_MMFF94_ENERGY>
60.4663

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18128003886755139537
10498660 4 18341889633297223721
11370993 70 18413394215608135782
11578080 2 17412766259543042232
11640471 11 17822007652829063252
12236239 1 17894341202905580985
12716301 132 18271236248181674963
12788726 201 17826799436119521459
13294875 104 17773298050725475914
133893 2 17978237054319949307
13538477 17 18115294713058221449
13583140 156 17701242858529179016
13681431 1 17550675409192394031
13911987 19 16271095976663230588
13965767 371 17969497100467874165
14004458 79 17979907538541631847
14022347 108 17834387204865843883
14181834 199 17909547264028964983
14817 1 17766803450383662978
15534591 1 17677626413151567688
15852999 172 18130516283519527726
15906896 17 17897176916350115379
16752209 62 18265320893231539271
16945 1 18266175217607159682
1813 80 17171783771191044274
18186145 218 17704075083879999993
20600515 1 17406810252785517563
20671657 53 14620521086033254756
21330990 113 17545866149896403986
21524375 3 17967260805454050141
21756936 100 16880223227817048812
22112679 90 17824238596539736120
23366157 5 17973442097154687091
23419403 2 17263907551178335983
23526113 38 17418100926910158238
23557571 272 17983855872022889112
23598288 3 18042680783353899499
23598291 2 17822557378815362330
238 59 15984813908696884664
298252 57 18334305274590806104
3323516 105 16486967423464831981
3797600 57 17677349319337009025
458136 41 18269004089838574505
5845 1 15972963015832375127
6442390 28 18343311379246175699
68419 9 17898553522129943618
7364860 26 17840856387838573419
77492 1 17822278132694465569
81228 2 17840014479738600211
88987 49 18267856362533516984

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
5.96
3.07
1.97
2.77
3.86
0.73
-5.21
-1.22
1.77
-0.81
-2.16
-0.22
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.392

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$