23537
  -OEChem-10091912523D

 22 22  0     0  0  0  0  0  0999 V2000
    3.1962   -1.8974   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    1.2457   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -0.7362    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -0.2802    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    0.6319    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -1.1939   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.0894    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.7378   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    1.5455    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    1.1614   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    0.0230    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.8514    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910   -2.2620   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    1.8561    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    2.6161    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -1.7482    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    0.8286    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    0.8287   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    2.2569   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -1.4616   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784   -0.2285    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726   -1.5025    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23537

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.14
11 0.57
12 0.06
13 0.15
14 0.15
15 0.15
16 0.37
2 -0.57
3 -0.55
4 0.12
5 -0.14
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00005BF100000001

> <PUBCHEM_MMFF94_ENERGY>
32.247

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336543811629870986
10219947 1 18413390938284422255
10608611 8 18408600353459099813
10980938 120 18412265051462837602
11471102 20 18410006641483409463
12032990 46 18410578340311904646
12346645 6 18342458157901112118
12932764 1 17489860570592833545
13296908 3 18409167684215580099
13380535 76 18335701706071905418
14144814 61 18411982464136992241
14251717 144 18410570699507101822
14325111 11 18410575084853119393
14576447 43 18057028328091665279
15219456 202 18335133163770248028
15442244 35 18268150863892893737
15536298 74 18343019978341372946
15775835 57 18200878482103624749
161256 15 18336263445076417492
16945 1 18338516472981762848
18186145 218 17822291245340454935
19422 9 18341616988366260283
20201158 50 18334858346034959675
20645477 70 18411413990993337167
20871998 22 18127695924736512174
21501502 16 18339084778575013392
21501925 9 18410564068341237122
22959321 4 18410575063299278635
23402655 69 18413100663594942701
23463225 33 18410855421726780686
2748010 2 18265324028494063172
3248919 1 17313111873109547245
5104073 3 18411420596705240923
528886 8 18339356474058572392
53812653 166 18271521022067704824
63268167 104 18413111658004358128
7364860 26 18343301466408661866

> <PUBCHEM_SHAPE_MULTIPOLES>
237.97
6.6
1.78
0.61
4.31
0.15
0
0.89
0
-1.23
0
-0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.012

> <PUBCHEM_SHAPE_VOLUME>
140.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$