70690103
  -OEChem-04252408483D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.8044    2.5487    0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745   -2.0590   -0.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803    0.6168    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    0.3499   -2.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    0.0303   -0.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017   -0.4817    0.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8144   -0.0491    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769   -0.0380    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984   -0.1849    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -0.8856    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -0.4924    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    0.0946   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178   -0.1507    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712   -1.4683    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    0.8562    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    1.2286    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -1.0959    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    0.2525    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    3.4818    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300   -3.4130   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565    0.8593   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -1.5756    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.6695    2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    0.9933    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    1.0370    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    0.1825   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -0.3047    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -1.9538    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959   -0.2323    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -2.5019    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    1.6019    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    3.3557    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    3.4563   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    4.4812    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -3.6059   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -3.7060    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -4.0420   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4039    1.1390   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169   -0.0435   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408    1.6823   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70690103

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.18
11 0.03
12 0.62
13 -0.14
14 -0.15
15 -0.15
16 0.08
17 0.08
18 0.08
19 0.28
2 -0.36
20 0.28
21 0.28
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.57
5 -0.73
6 0.44
7 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 11 14 15 16 17 18 rings
6 5 6 7 9 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
0436A53700000009

> <PUBCHEM_MMFF94_ENERGY>
80.376

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.532

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988352702828923019
10411042 1 18195243554396056803
10670039 82 18264498299968261452
10912923 1 17822008727156196474
10937287 8 17548700681930110561
11056379 131 18411706486433928086
11059845 2 17616789065383414320
12107183 9 17613426749940022930
12236239 1 17676487241843142866
12390115 104 17914906340070401961
12596602 18 17167869672762169528
12616971 3 17168136837066222042
12788726 201 18335133147007227761
13760787 5 16732697264308530778
15961568 22 18267296724581136632
16087824 20 18410852137453542221
17834072 33 18113338639376454446
17844677 252 18343023324321402536
19489759 90 18413103948764759106
20645477 70 16056600916180237990
21033648 29 17060042727900066504
21033650 10 18193021260964964436
21065201 7 18272088271541865202
21267235 1 18338239375199582923
22122407 14 16226343524775413852
2297311 6 18342748437260131551
23175994 123 16917067771673053032
23402539 116 18335975441253817543
23557571 272 18059584546243941116
23559900 14 18342450486762805280
2838139 119 16371830861092991149
300161 21 17894625963859060866
3268164 11 18271516533526193628
335352 9 18410570730853709391
34797466 226 17988931093543565052
3545911 37 18411980239059310635
5104073 3 18340486784675354217
5281201 14 17418377983014614856
542803 24 17458344147993661562
573450 72 18261384529955674130
67856867 119 18188489211221433508

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
14
2.61
1.16
14.38
0.41
-0.27
-0.69
-2.78
-5.38
0.22
1.96
0.14
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.703

> <PUBCHEM_SHAPE_VOLUME>
228.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$