69486725
  -OEChem-04232416143D

 43 45  0     0  0  0  0  0  0999 V2000
    5.1400   -0.3866   -1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    0.8754    0.8323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    1.3371   -0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.4501   -0.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    1.7889   -0.9831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    0.4058    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.9800    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -0.9628    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.5551    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -1.3540   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    3.2612    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -1.9167    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    0.2680   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    0.5262    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    0.8461   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -2.7156   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -0.0484   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    0.2097    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -3.2707    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -0.0775   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093   -3.6703    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    3.1973   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   -0.3980   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    2.1380    2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    1.7508    2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    4.0995    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    3.4906    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    3.2227    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.6578    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    0.2948   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    0.7217    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -3.0546   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -0.2689   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    0.2001    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -4.0103    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -4.7253    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981    1.4266   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954    3.5646    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443    3.7267   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    3.4549   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1298   -0.6617   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1035   -1.1675    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066    0.5940    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69486725

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
10
2
9
11
13
3
8
6
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.31
12 -0.15
13 -0.15
14 -0.15
15 0.72
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 -0.15
22 0.37
23 0.28
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.4
4 -0.62
5 -0.87
6 0.41
7 0.37
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 5 donor
4 3 4 5 15 cation
6 3 4 6 8 10 15 rings
6 8 10 12 16 19 21 rings
6 9 13 14 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0424488500000001

> <PUBCHEM_MMFF94_ENERGY>
104.7232

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18263364699137798621
10190108 129 18408891750896765731
107951 10 18338235968884329311
10906281 52 17845673477029152512
11315181 36 18271815610233379324
11582403 64 16405273683645952241
11796584 16 18410576142212133566
12035759 4 17549826581978461661
12236239 1 17240482507113044812
12293681 160 18057318388370539937
12363563 72 17987532561791841902
12403259 226 18054226802249352675
12500047 106 18408884018942711742
12714826 92 18263378034298719419
12788726 201 18057884641538576456
13140716 1 18122626325918649667
13149001 5 18342728659031075353
14251757 5 18409172112374452060
14713325 29 17967825937709455939
14790565 3 18052824650141256625
15664445 248 17109890487836777597
16752209 62 18334566984202211547
167882 2 17901099716430099895
16945 1 18337104674461366411
200 152 15626220191436139964
20600515 1 18200893811006142496
20642791 178 17831002547561423835
20645476 183 18113620075329324275
20693207 138 18200318856576385196
20871999 31 18410012160680051524
21756936 100 16515689926888581628
23402539 116 18201440229682831692
23419403 2 17488736933954564546
23526113 38 17916855954036355425
23557571 272 18341325712569910944
23559900 14 18343298168084924776
2748010 2 17833822056131396515
298252 57 17894634699559128305
3084891 72 18269548343234996665
3178227 256 18338533967127690081
394222 165 17679861501395016265
5283173 99 18410008862578074504
559249 180 18260265210160703442
57527306 92 16298389015869925173
59755656 520 18199200498742858449
7226269 152 18343019943881648400
81228 2 17844831212340885824
9709674 26 18126277790516393882

> <PUBCHEM_SHAPE_MULTIPOLES>
447.54
8.88
3.77
1.33
10.98
0.82
-0.06
-0.34
3.91
-5.25
-0.8
0.59
-0.59
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.047

> <PUBCHEM_SHAPE_VOLUME>
244.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$