70602858
  -OEChem-05062402103D

 37 38  0     1  0  0  0  0  0999 V2000
    3.3184    2.4521   -0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -3.4748   -0.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    2.3618   -0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -2.6982    0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -0.1367    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.6609    1.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3541   -0.4758    1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    0.5127    0.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5570   -1.1242   -0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6509    0.5337    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    0.6783    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.6110   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    1.8582   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -2.4879   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372    1.1978   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.2501    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452    1.0782   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -0.3697    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667    0.2945   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.6431    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.2061    2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -1.4194    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -0.1094   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -1.2691   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587   -0.2775    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    1.0749    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    1.3913    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590   -1.2813   -2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    0.3759   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -0.6027   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    1.8140   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -0.7613    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463    1.5957   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -0.9757    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    3.3224   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -4.3650   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    0.2024   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70602858

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.65
10 -0.03
13 0.66
14 0.66
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 0.1
21 0.1
22 0.1
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
36 0.5
37 0.15
4 -0.57
5 -0.19
6 -0.07
7 -0.2
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 13 anion
3 2 4 14 anion
6 10 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0435506A00000002

> <PUBCHEM_MMFF94_ENERGY>
56.1798

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.786

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 16025943615030215061
11578080 2 17272270358813852712
116883 192 17834106451253455629
121448 382 17772172352824514567
12592029 89 18410578400794608538
13134695 92 18116992178786729774
13681431 1 18055079757042225558
14181834 199 17916576527848903678
14817 1 16620622008037363746
15502722 9 18411705356999668231
16945 1 18411699885116550128
1813 80 17342675365548018118
18186145 218 17203048598563801976
19786989 88 18410019861778017841
20473742 2 18334571305160668966
20645477 70 18335693919765403823
20671657 53 18052824637118931439
21524375 3 18044380649863344920
2255824 54 18271255914879062663
22802520 49 18118689816440043105
23114952 82 18262805042970138397
23227448 37 17618226543149893020
23419403 2 17606097512798279390
23557571 272 17604159198505392969
23559900 14 18263355902411240835
298252 57 18263367065353275992
3052486 1 17838600516385927039
3060560 45 18410016571601064708
4175511 335 18060126618466474241
458136 41 18270699643721041043
5262128 65 18192151503906166505
5845 1 16338632060231325903
633830 44 17417821702607535713
7364860 26 18336830801281207945
81228 2 17260744573746316746
81539 233 18408323310782760260
84936 31 18200866275600997223

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
5.68
2.72
1.59
5.44
1.74
0.05
-1.97
0.16
-2.64
-1.03
-0.27
0.06
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.254

> <PUBCHEM_SHAPE_VOLUME>
204.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$