119258
  -OEChem-06042102383D

 54 57  0     1  0  0  0  0  0999 V2000
   -1.8047    2.0123   -1.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    0.6849    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    1.5004    1.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    0.3429   -1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    4.0664    1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -1.4728    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    2.5071    0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    3.1427    0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   -0.4444    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -4.1897   -2.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -5.3272    0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    1.6824    0.9181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1802    0.5092    0.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4926    3.0067    0.1602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8143    0.7611   -0.6089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1047    3.1438   -0.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4253    0.2228   -0.1573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9019   -1.0194    0.5974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0052    4.3807   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    1.3171    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -2.1728    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.8667    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -0.5023    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    1.7975    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -2.6597   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -2.7412    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629   -0.9414    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    1.3521    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054   -0.0145    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -3.7199   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -3.8011    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -4.2906    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    1.7130    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825   -0.4161    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    3.0593   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -0.0134   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    3.2388    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    0.0430   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -0.7874    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    4.3477   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    5.3042   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    4.4192   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635    2.2737    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315    1.0865   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    4.8891    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -2.2309   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -2.3701    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -2.0073    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    2.0704    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -4.2364    2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    3.3377    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059   -1.4170    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -4.9215   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371   -5.5924    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 43  1  0  0  0  0
  4 13  1  0  0  0  0
  4 44  1  0  0  0  0
  5 14  1  0  0  0  0
  5 45  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  1  0  0  0  0
  8 51  1  0  0  0  0
  9 29  1  0  0  0  0
  9 52  1  0  0  0  0
 10 30  1  0  0  0  0
 10 53  1  0  0  0  0
 11 32  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
 25 46  1  0  0  0  0
 26 31  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119258

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
20
26
63
62
28
43
51
44
59
37
30
11
48
64
17
13
2
19
53
24
29
35
38
27
61
12
49
52
47
60
31
1
22
25
32
8
9
54
58
18
34
42
10
23
4
7
40
41
50
55
57
14
33
45
36
39
56
6
46
21
5
16
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 -0.53
11 -0.53
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.34
18 0.42
2 -0.56
20 0.42
21 -0.14
22 0.09
23 0.08
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.68
30 0.08
31 -0.15
32 0.08
4 -0.68
43 0.4
44 0.4
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.45
52 0.45
53 0.45
54 0.45
6 -0.36
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
6 1 12 13 14 15 16 rings
6 21 25 26 30 31 32 rings
6 22 23 24 27 28 29 rings
6 6 17 18 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
210

> <PUBCHEM_CONFORMER_ID>
0001D1DA00000003

> <PUBCHEM_MMFF94_ENERGY>
94.8923

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18267309729910764630
10411042 1 17977103792665808730
11115154 58 17766819999600316535
11421498 54 17558550201838744321
12156800 1 17976573750893819383
12160290 23 18122032507497168979
12422481 6 18124344793546846235
12788726 201 18265036110755614075
13004483 165 17980193407343979714
13140716 1 18049162460191956952
13690498 29 18195545885854828646
13757389 114 18336284383032021300
138480 1 17112971864356380363
140371 6 17396703559013667776
14363568 33 17403753150914188355
14713325 29 18339923821953834758
14790565 3 18266181626136734856
14856354 85 16443928076188535896
14866123 147 18408601474567149986
15042514 8 18264772228006729731
15664445 248 17333938551516846318
15775530 1 18128001713428413302
15927050 60 18337108948192014762
15968369 153 17985536999410420918
16087824 20 18337953511067054055
17138139 8 17769050766879181023
19591789 44 18264767671088386296
20587220 17 17338191540646515529
21033648 144 18339069502041343916
21033648 29 18339348666188785176
21120745 212 18048896378388688916
21133410 90 17129877268879005171
21307412 95 17914357705759852398
21478907 32 18049723215448751322
21641784 216 17682406089351179772
21703447 108 18050552243785790866
21796203 349 15390103028820593824
23558518 356 18116437140500437474
23559900 14 18342173385149114928
3380486 145 18046361991428285545
3610482 184 17968674804047157646
38695281 34 18268146448639983625
57527306 92 16271655490557900425
59025328 239 17052713615159868414
6669772 16 18127693721487049942
7164475 11 18121500425948165342
79837 15 18410576171379488985

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
9.78
6.83
1.2
13.38
4.81
0.15
-6.18
-1.09
-8.93
0.87
-1.23
0.6
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1301.331

> <PUBCHEM_SHAPE_VOLUME>
318

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
