59391490
  -OEChem-04242423303D

 47 49  0     0  0  0  0  0  0999 V2000
   -2.9865   -1.9466    0.5325 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    4.0105   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549    2.4050    1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    0.3673   -0.3033 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8628    0.4124    0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -0.2477   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -1.5611    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642   -0.3830    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    1.7378   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9335    0.3279   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7864   -2.3518    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    0.0079    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0854   -0.4571   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0117   -1.7753   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    2.7230    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088    0.0205   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -0.7970   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -0.7545   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638   -1.3190    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    0.9727   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247   -1.7066    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    0.5851   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -0.3402    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.1638   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026   -0.5681    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2316    1.8017   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    1.9184   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    1.9404   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241    1.3512   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7375   -3.3783    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    1.0592    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0500   -0.0336   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9208   -2.3663    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449   -1.8561   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -2.0969    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    2.0255   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -2.7548    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    1.3568   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -2.2233   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026    0.7170    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8976   -0.1090    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9193   -1.3299   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -1.0501    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3163    1.9445   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7890    2.4358    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    2.1640   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    4.6418    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 47  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 39  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
59391490

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
2
8
3
5
6
9
10
7
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.08
10 -0.15
11 -0.15
12 -0.11
13 -0.15
14 -0.15
15 0.66
16 0.1
17 -0.15
18 0.03
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.18
25 0.37
26 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.18
40 0.15
47 0.5
5 -0.84
6 0.33
7 0.04
8 0.33
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 cation
3 2 3 15 anion
5 1 4 6 7 8 rings
6 16 18 19 20 21 22 rings
6 6 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
038A3E0200000001

> <PUBCHEM_MMFF94_ENERGY>
80.8184

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.649

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194402186759875078
100830 39 18409728435214519108
10369192 42 17132399414786345389
10411042 1 18193839474169131395
10595046 47 18335981991284711306
10670039 82 18410006620109170281
11101153 10 18410576227436330701
11315181 36 18409450293654435771
11524674 6 16630526267437288359
11719270 70 18341891888540111062
11991303 11 17131546249803677126
12082328 90 18272369737701534662
12107183 9 17686050591907378442
13073987 5 18409166576383289978
13885169 127 18410011014250928394
14118638 360 18409728435299006058
14251764 18 18113337522832683126
14251764 46 18187080672438614151
14933364 13 18411136944280453998
15183329 4 18333449829301938152
15338160 23 17631744772973845025
15419008 145 18261097540900779992
15419008 47 17989199356747440264
1577012 14 18337674114215737136
15840311 113 17968380152638602460
17093844 174 11025803110473083476
17686467 74 18261672691700702569
17844677 252 18410863152746911340
20721686 56 18337953518865724193
21130935 74 18337105658526374810
21150785 3 17917992793625931014
21236236 1 18340769256759703345
21315763 28 18409448081825328022
21792961 116 17775005653178053010
22224240 67 17458340866997629610
23559900 14 18336821005114972633
249057 25 18041009439985978020
283562 15 18336827499448539091
335352 9 18409440394445830871
34797466 226 17704079516755520660
3663271 9 18335419033147459586
4073 2 17822296833810806602
4325135 7 18409729582034123350
497634 4 18261671489668957789
59567204 34 18412262805939299081
5969126 39 18343294882529778637

> <PUBCHEM_SHAPE_MULTIPOLES>
517.22
26.55
2.77
0.75
38.59
2.53
0.07
-1.64
-0.67
-4.23
0.45
-0.51
0.16
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1097.9

> <PUBCHEM_SHAPE_VOLUME>
290.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$