70433695
  -OEChem-05112401543D

 34 34  0     0  0  0  0  0  0999 V2000
   -2.8902   -1.9971    0.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -0.5934    0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.2636   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -0.9596   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -0.6194   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    1.2849    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209   -0.1910   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -0.3221    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.6019   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    0.0107   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.0070    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -0.2869   -1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    0.3381   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    1.6162   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -0.7769    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    2.8417   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7588   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -1.4912    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290   -1.6808   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177    2.0873    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    1.7609    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    0.8215    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888    0.6615   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6797   -0.8995   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8175   -0.6802    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.3369    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -0.8298   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    0.2210    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -0.2775   -2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    1.8109   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    3.5421    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    2.6394   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    3.3353   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -2.7055    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 34  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70433695

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 0.03
11 -0.15
12 -0.15
13 -0.01
14 -0.29
15 0.71
16 0.14
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
34 0.5
4 0.14
5 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 15 anion
3 3 6 7 hydrophobe
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0432BB9F00000001

> <PUBCHEM_MMFF94_ENERGY>
40.5596

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18337670819960269508
11401426 45 15719389555341333735
12173636 292 18264200331752332757
12186901 62 18343300340489102236
12236239 1 17385723586890936995
12403814 3 18131346436283838877
13081056 2 18272087214821687136
13296909 8 18187082828174359645
13675066 3 18060411409743454314
13760787 5 16200430260812391456
14289901 80 18333452036588132562
15209294 21 17604429579144039900
15309172 13 16415761929210340919
15375462 6 18412825759369497006
17349148 13 16660365908770176482
18186145 218 16630232671935513346
19026448 4 18341051826604979958
19026448 5 18187080603486678194
19433438 28 18413666916246313168
200 152 15140679198311014523
20510252 161 18339644439073888689
20645477 56 18337395911909465589
20645477 70 17131560427675349966
21339142 149 17967542259140125089
21652331 79 18341609356294154584
22094290 60 18411139125554024169
22182937 141 18128541453220441121
2297311 6 18411429413819463695
23402539 116 18408881854469124751
23419403 2 15878955381664201938
23493267 7 18200872864070195538
23557571 272 18341901766004289485
23559900 14 18126280849108485266
3286 77 18259981604806042740
4175511 318 17917988365161143252
633830 44 14836398147106120234

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
9.03
1.77
1.05
6.33
1.16
-0.01
0.08
0.14
-1.74
-0.07
0.28
-0.04
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.408

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$