1381163
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -4.6372   -0.8886    0.5911 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    1.2160    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    0.5577    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    0.4204    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.4675   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.0840    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.9607    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    0.9667   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    0.3485   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -1.6961   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    0.0089   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.0415   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.4828   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    2.2475    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.2927    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -0.4201    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    1.1946    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    2.1659    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -1.5194    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    1.9622   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    0.2525   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    1.0891   -2.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    0.8581   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -2.7790   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -0.0105   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792   -1.6143   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1381163

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
15
16
5
18
9
8
13
7
6
4
14
12
10
17
3
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.15
11 -0.09
12 -0.15
13 0.49
18 0.15
19 0.15
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
5 -0.28
6 -0.15
7 -0.15
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
6 4 6 7 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0015132B0000000F

>  <PUBCHEM_MMFF94_ENERGY>
35.4457

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16774076301882179433
12119455 92 8718831959580091465
12162725 195 10953731180103528687
12346177 29 14548723011721511445
12897270 3 17894907391322125500
12932764 1 17703493463677362493
13296908 3 18113891646364424271
13705890 14 18261388932138734100
13922767 16 9871754589225783070
14993402 34 12540698098283162218
15375462 189 18059850675333898127
16945 1 18270945938425405664
17844478 74 18408316675095308845
18186145 218 17894906287584186549
18511873 20 12607402199937897591
18522851 12 17846208990493792223
19422 9 18060426784950927104
200 152 18413389809061379922
20344682 1 17967249827675500868
20361792 2 17417512662245680796
20645477 70 18200580428711557031
20871999 31 17313377925349484119
21293036 1 16515404075350356013
22169311 14 12319732574747954724
23380061 451 18201720673666606557
23402539 116 16805312280481447124
23557571 272 17458054950449494805
25610 137 18412827992604973216
328317 168 14345802668399173110
3286 77 18187077326632255716
351380 180 10231761063475838491
449060 23 17821723962207955343
465052 167 17561084761035318863
69090 78 9511458910086961241
83771 10 18202281398753089481
94968 8 18412823603137853627

>  <PUBCHEM_SHAPE_MULTIPOLES>
262.55
7.02
1.4
1.16
4.69
0.23
-0.16
2.56
-0.36
-0.74
0.12
0.37
-0.28
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
536.289

>  <PUBCHEM_SHAPE_VOLUME>
149.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
