9060
  -OEChem-05042401333D

 27 28  0     1  0  0  0  0  0999 V2000
   -1.4202    0.8157   -1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    1.9491   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -2.0069   -0.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -0.3628    0.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.1312    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -0.9814    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -0.1349    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -0.4860   -0.0484 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9789   -0.7100   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2705   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    1.2050    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -0.0093   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    0.8865   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    1.9183    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    1.3185    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -1.9455    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -0.2895    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -1.1883   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -3.2451   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -2.6678   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    1.6886    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -0.4754   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    2.9518    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596   -1.2629    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -0.1319   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    1.8910   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    1.7056   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9060

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 -0.3
11 -0.15
12 -0.15
13 0.66
14 -0.15
15 -0.15
19 0.15
2 -0.57
20 0.27
21 0.15
22 0.15
23 0.15
24 0.36
25 0.36
26 0.15
27 0.5
3 0.03
4 -0.99
5 -0.18
6 0.18
8 0.33
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 13 anion
5 3 5 7 9 10 rings
6 7 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000236400000001

> <PUBCHEM_MMFF94_ENERGY>
20.3132

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.82

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18341612637670079438
10608611 8 18408603630492564929
11031198 65 18342742918110962310
11132069 177 18189330337378798425
11471102 20 18343022189832721161
11578080 2 8408286333729413535
12654215 9 18339355250140663908
13132413 78 17102813562585277602
13294875 104 16811768436666108123
13464514 151 18194405485384000452
13839132 238 18187079520838258991
15219456 202 18408886209033050227
15775835 57 18200879585751970831
16945 1 18341604932229640570
17844478 74 18261404385388912891
18186145 218 18130794477215005320
21028194 46 18334292089035848048
21501502 16 18335416812185065627
21524375 3 18339358686030442626
21947302 44 18337945705998010866
22802520 49 18264773164235604389
23402539 116 17968933218685488171
23402655 69 18272931618192443685
238 59 18123437597605775477
25 1 18412829053598863448
2748010 2 17838908375340942370
3286 77 18408600331725651199
63268167 104 18202005404159962474
77492 1 16845580802779571291
81228 2 17332792255026495498

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
5.18
2.17
0.98
1.4
0.26
-0.15
-1.68
-0.09
-0.46
-0.05
0.28
-0.14
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.239

> <PUBCHEM_SHAPE_VOLUME>
158.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$