11820029
  -OEChem-05251312093D

 29 29  0     1  0  0  0  0  0999 V2000
   -1.7075   -1.6367   -1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    1.6248   -1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -0.2379    0.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   -0.4496   -0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -0.3129    0.4712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5106   -0.3954   -0.7247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3481    1.0093    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -0.3498   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751    2.2535    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    0.6251   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278   -1.2850    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    0.6664   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -1.2438    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -0.2680    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -1.1512    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    0.3897   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    1.0172    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    1.0699    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412    0.2498   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267   -0.2762    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    2.2704   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    2.3555   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    3.1446    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    1.3550   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -2.0585    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -1.6807   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.9761    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487    1.3367   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    0.6496    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  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  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11820029

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.08
19 0.36
2 -0.53
20 0.36
24 0.15
25 0.15
26 0.4
27 0.15
28 0.45
29 0.45
3 -0.53
4 -0.99
5 0.27
6 0.42
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
1 9 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00B45BFD00000001

> <PUBCHEM_MMFF94_ENERGY>
28.1511

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17458065984199183958
11471102 22 17312822654238243306
12138202 97 16056583348883133117
12162725 195 18334862696963535073
12251169 10 18115031801072679929
124424 183 15984814892597693370
12491281 212 18336838575351303456
12696612 119 18041569039711660700
12932764 1 16702023071293666991
13296908 3 12685391667950585833
13296909 8 18272072877703843064
13538477 17 18341329006530076551
13581323 91 17917988373566565111
13764800 53 17488758765806060521
15209294 21 18341036450980743832
15309172 13 17676493851629155994
15375462 478 18408885127049399237
15775835 57 18341343209997623441
16945 1 18060139881198779863
17844478 74 16370443341268291878
18175812 5 15936413363728825907
200 152 18261382378272166399
20201158 50 16443060578061028755
20279233 1 15430037677339625737
20281407 28 14851612067666124353
21061003 4 17023184851710966874
22802520 49 15625121719037566377
23048698 100 18187085078584066109
23402539 116 17631999915067680821
23557571 272 16845568759585635409
2748010 2 17609189292335444742
305870 269 18200033915239469151
63268167 104 18186798123149984092
77492 1 18411134757709583679
81228 2 16915081057673861247

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
5.73
1.71
1.17
0.3
0.56
-0.06
1.07
0.98
-0.55
-0.09
-0.07
-0.08
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.47

> <PUBCHEM_SHAPE_VOLUME>
154.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$