2907056
  -OEChem-04242412433D

 42 43  0     1  0  0  0  0  0999 V2000
    4.1639    0.6975   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -2.3469    0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    3.2764   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -2.7928   -1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    1.6578   -1.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    1.1446    0.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    0.3208   -1.1095 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1043    0.4217   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573   -0.6224   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -0.1944    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.8440    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    0.0929   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    0.9381    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    2.1041   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    0.6096   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    0.1869   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -2.0510   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -1.0305    1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    1.3903    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266   -0.5015   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -0.4346    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -3.7106    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -0.0259   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    2.3337   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    1.1060    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -0.2363   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    1.4394    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150   -0.0643   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -2.0859    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382   -0.9746    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -0.6712    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.6050    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    2.2949    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    1.6252    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -1.3812    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847   -0.5931   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -1.3361    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    0.4378    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597   -0.3266    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -3.8213    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -3.9698   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -4.3747    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  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 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2907056

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
28
17
25
36
24
12
41
32
34
7
18
40
26
38
30
42
43
4
37
29
35
19
13
21
11
27
9
31
15
22
8
33
39
10
5
23
6
2
14
20
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.03
11 -0.15
12 -0.15
13 -0.14
14 0.69
15 0.08
16 -0.15
17 0.71
18 0.14
19 0.14
2 -0.43
20 0.28
22 0.28
24 0.37
25 0.15
26 0.15
27 0.37
28 0.15
3 -0.57
4 -0.57
5 -0.73
6 -0.54
7 0.58
8 -0.14
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 9 10 14 rings
6 8 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
002C5BB000000001

> <PUBCHEM_MMFF94_ENERGY>
62.8341

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18059016227786654150
11112241 14 17630861890748327738
12236239 1 17240491307496129861
12422481 6 17679290872404378266
12500047 106 18340762659278590540
12633257 1 17988375873876876322
13004483 165 17056383750561100263
13140716 1 18048047555591192019
13294875 104 17984128263043346841
13583140 156 17846484972660680050
14178342 30 18043266668812274733
14251751 93 18333452019223828962
14289901 80 18264203785222932840
15209289 33 18409449223748968010
15238133 3 17273443675449552712
16752209 62 18042387175315902511
16945 1 18340499962104431749
1813 80 16733272257666683902
19049666 15 18058465221936933253
200 152 15213019388059169565
20600515 1 17540780186656849349
23402539 116 18271802471553991895
23559900 14 18267291218194867564
23728640 28 18335143119510156667
465052 167 17170983593309667515
5265222 85 18337408118791992982
5924683 9 18200586016374662934
59755656 520 18341039715040032701
7226269 152 18059572435132245656
81228 2 18054515965665636727
90525 40 18040150699734324743
9862522 239 17823688668637214341

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
8.43
3
1.55
11.55
1.84
-0.16
-0.66
-2.62
-3.41
-0.2
0.16
-0.14
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.66

> <PUBCHEM_SHAPE_VOLUME>
236

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$