71967330
  -OEChem-04252407153D

 43 45  0     0  0  0  0  0  0999 V2000
   -3.6517   -1.2235    0.9529 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -0.0343    0.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -1.2804   -1.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    0.8596   -0.5174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -2.2104    1.7065 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    1.1506    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.1151    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.4372   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -0.5102   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -0.3492   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925    0.9013    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    1.0624    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    1.0574   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612    1.3224    1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    0.6063   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449   -0.4053    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    0.6885   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.0835    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.2294    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019   -0.7095    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222    1.5051   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3576    0.1147   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9750    1.2082   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -2.6676   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.3252    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    2.0397    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -0.8391   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.3876    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    1.6769    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    0.9408   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404    1.9501   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6581    0.1787   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    1.3941    2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840    2.2222    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3986    0.4565    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.4564   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7079   -1.5616    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345    2.3618   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4135   -0.1031    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7324    1.8381   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -3.1442   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -3.1402   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -2.8057   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 25  3  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  3  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71967330

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
29
6
19
34
33
23
30
10
14
24
35
28
32
27
16
22
36
9
31
8
13
21
25
11
26
18
4
3
17
7
5
12
2
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.15
11 -0.15
12 -0.15
15 -0.18
16 0.04
17 0.23
18 0.33
19 0.11
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.49
27 0.15
28 0.15
29 0.15
3 -0.36
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.56
6 0.28
7 0.08
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 6 13 14 hydrophobe
5 1 4 16 17 18 rings
6 16 17 20 21 22 23 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
044A226200000001

> <PUBCHEM_MMFF94_ENERGY>
85.1082

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 16844462540057954598
10673678 19 18193286406434591116
11315181 36 17022903476251863297
11719270 70 18343863308403458974
12166972 35 14548737326467376578
12236239 1 16370441168030755120
12516196 113 18343584053186310009
12616971 3 14273459201295922651
12730499 353 18131351917078794350
13073987 5 18059863818128938009
13533116 47 16845576370552942902
14170010 4 17988924492062806016
14251764 18 16805321115118528561
14849402 71 15792024432145089508
15183329 4 16415477139041077881
15461852 350 18335413617525963319
15840311 113 16298387985641516012
15849732 13 17095240332635521702
18335252 98 18201722890413466079
18608769 82 18114187488561037659
18681886 176 17967811704214548433
20157964 124 18060138730522194878
20554085 129 18336531777046956322
21150785 3 14979956990941419320
21267235 1 12319448927509542989
21315759 40 15357698613152763011
220451 1 16559028290283378053
22224240 67 17846210099338814906
23081809 10 15068632607942499023
23559900 14 18342174517854988409
23569914 152 16903260913007400285
3545911 37 17989205970854091601
4073 2 18272932773206700767
4325135 7 14405188369932304337
4340502 62 18261107474727287410
4403749 210 17771617125961166082
5385378 56 17822851966759796731
542803 24 15936414429613665623
59755656 215 18260267409025599427
6669772 16 18413387618264991166
70251023 43 17344644638935663118

> <PUBCHEM_SHAPE_MULTIPOLES>
496.64
20.39
1.77
1.39
5.82
0.93
0.02
-7.07
-1.85
-1.18
-0.16
-1.25
0.38
2.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1058.75

> <PUBCHEM_SHAPE_VOLUME>
278.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$