9971547
  -OEChem-04182401343D

 34 36  0     0  0  0  0  0  0999 V2000
   -5.5246   -0.5444    0.8141 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4544   -0.5945    0.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    2.6147   -0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -0.9210   -0.3796 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181    2.0577    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -1.8020   -1.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.0609    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    1.1353    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.7764   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -0.6154   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    0.4829    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    1.8036   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -1.9726   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285   -0.1099   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -1.9453   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    3.3113   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    0.5327    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.8717    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -0.6351    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725   -0.0893    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    0.8681    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    1.6226    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -2.8217   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -0.4207   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243    0.9869   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -2.9350   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    3.0863   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    3.8673    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    3.9255   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961    1.4941    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -2.7917    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070   -0.4873    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    1.0031    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921   -0.4106    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9971547

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
1
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.05
11 0.09
12 0.54
13 0.04
14 0.46
15 -0.15
16 0.3
17 -0.15
18 -0.15
19 0.18
2 -0.56
20 0.28
23 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
4 0.33
5 -0.66
6 -0.57
7 -0.33
8 0.48
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
3 4 6 13 cation
5 4 6 7 10 13 rings
6 9 11 15 17 18 19 rings
7 4 5 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0098275B00000002

> <PUBCHEM_MMFF94_ENERGY>
59.8683

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18122886674383910770
10906281 52 18265916767981842819
10967382 1 18412271648611862127
11132069 177 18342745104254850495
11796584 16 16877940542619211915
12011746 2 18341898480770727863
12035758 1 18411142446101912195
12236239 1 16950282901235673283
12251169 10 18271813444984598539
12403259 415 18131346381039925728
12553582 1 18411146839473647599
13140716 1 18196934585413437355
13214271 11 18343014484614068918
14115302 16 16878235245899859043
14178342 30 18198350563174779720
15099037 37 18337103484713110288
15685185 35 17027985582600627452
16945 1 18342188777557445245
17357779 13 18410000023561448445
17492 89 18118116975172360002
1813 80 17895204297979154981
18785283 64 18192724564107445321
19141452 34 18202285827313232367
19591789 44 17546455938609905756
19784866 170 18343585131639722158
200 152 14634869751504017291
20510252 161 18269556031179022769
21029758 27 18335144223369102844
21267235 1 18338529589574819830
21421861 104 18042967566852360778
21501502 16 18125163990033655383
21637258 2 16298380309844192923
22182313 1 18200316498623424998
2297311 6 18339372885614128126
2334 1 17980201116904598023
23366157 5 17825670229166852028
23402539 116 18410565206281002967
23557571 272 18270134408992471316
23845131 108 17260199795905929681
2748010 2 18126009264960974463
335352 9 18410012156864943959
34934 24 18340199705072607775
350125 39 18340772627708209297
5104073 3 18198065776635859514
59554788 191 18333725815062999068
69474 34 18412544344633234833
7364860 26 18197225951853032133
7495541 125 17969796348282434539
81228 2 18121805861977734227
90316 7 18262514797644004272
9925002 15 17269460320863006062

> <PUBCHEM_SHAPE_MULTIPOLES>
386.78
8.88
2.74
0.95
2.91
2.03
0.05
-3.15
3.92
-0.27
-0.79
0.45
-0.08
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.266

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$