27918
  -OEChem-10091913423D

 34 35  0     0  0  0  0  0  0999 V2000
    0.0833   -0.4236    0.6525 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -0.7392    2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.9050    0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -2.6205   -0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -2.7744   -0.5284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -1.6345   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.5800    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    1.2199    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -0.4197   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    1.4478   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -0.8598    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    2.2490    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -1.6609    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541   -0.5421   -1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    2.7344   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -0.9821    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    3.5356    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369   -0.8232   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    3.7782   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -1.4817   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -2.6259   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -0.2043   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    0.6567   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -0.9839    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    2.0663    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -0.4193   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    2.9241   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522   -1.2007    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    4.3486    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749   -0.9186   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114    4.7802   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -3.2213   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -3.7497   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942   -2.6450   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27918

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 0.98
10 -0.15
11 -0.15
12 -0.15
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.7
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.37
33 0.36
34 0.36
4 -0.42
5 -0.73
6 0.06
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 7 9 11 14 16 18 rings
6 8 10 12 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00006D0E00000001

> <PUBCHEM_MMFF94_ENERGY>
34.398

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.959

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15477935556520524011
11640471 11 17679584433234371408
11833330 49 18409443682956143980
121448 382 17839721687090385385
12173636 292 17836651816313681036
12553582 1 18336835285164372219
12788726 201 18333447621209291258
133893 2 17761795243939125051
13583140 156 17700381769163303610
13681431 1 18050576432139566721
14004458 79 18411424989992592941
14181834 199 17840310252365689283
14617773 55 17895197662529053782
15906896 17 18043828488756494930
16752209 62 18262790761892720459
16945 1 18338517413368695064
17357779 13 18201137936951859791
1813 80 18270127940624562719
20600515 1 17987810750797012670
20671657 53 18268144443328619491
21041028 32 18191046649592314873
21285901 2 18201728301776847551
21304303 282 17616771528277459716
21330990 113 18057905553586342083
21524375 3 17682969790691768480
22112679 90 18123221053733570489
22620623 9 18271524204406226359
22907989 373 18340774741116533804
23419403 2 17630863062582971865
23557571 272 18413102875339446106
23558518 356 18044377123790387546
23559900 14 17911796874480467770
23598288 3 18044654204767160595
350125 39 17690857665518409491
458136 41 17261045324763553369
57262259 84 18342742883761897047
5845 1 14659634713368566914
6049 1 17917428692858462930
6442390 28 17696210114050762193
70251023 43 18338531819232617126
7164475 11 18334573495625813686
7364860 26 17694504041365911279
7615 1 17749114344829736854
81228 2 18337405858678871722
81539 233 9438590975837145419
9981440 41 17341776004139445978

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
6.27
4.06
1.49
6.23
1.53
0.12
-3.73
-1.34
-6.92
-0.43
0.42
0.23
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.33

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$