209045
  -OEChem-04232402373D

 32 33  0     1  0  0  0  0  0999 V2000
   -0.0745    1.1417   -1.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    0.1653   -0.1107 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -1.2504   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    0.2331    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -1.9468   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -0.9734    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    1.0093    0.3194 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3913    2.4651    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    0.8202   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    0.2463   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    0.4698    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -0.4836   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -0.0663    1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -1.0195   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -0.8109    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.5084   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -1.5696    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    0.1335    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    1.1527    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -2.1333   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -2.9090    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346   -1.4171    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -0.6912   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    0.7235    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    3.1247    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    2.6696    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    2.7639   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    1.0797    1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -0.6587   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    0.1045    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -1.6003   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -1.2265    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
209045

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
10
25
8
26
27
5
17
21
15
20
13
23
22
19
11
3
12
6
24
16
14
7
9
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.81
28 0.15
29 0.15
3 0.27
30 0.15
31 0.15
32 0.15
4 0.27
7 0.33
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
5 2 3 4 5 6 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0003309500000001

> <PUBCHEM_MMFF94_ENERGY>
35.4916

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 15864073173806714687
10618630 7 18261395503312304290
11127187 94 16370446652946637283
11543360 7 13551482474576212618
11578080 2 17415523667597782553
12202030 40 17604444023197827163
12251169 10 17775568645500573747
12363563 72 17822291262567771066
12892183 10 17060335202082650650
13296908 3 18335416825054045774
13581323 91 16558751226037652311
14115302 16 13984925360177622257
14251717 144 18411414046511160246
14787075 74 16116533443278405917
15375462 189 18413671292596506650
15375462 478 17489587848627707521
15501101 241 18335700576432170588
15527383 91 18335709338181304697
15775835 57 10447926152785957746
16752209 62 15430301560768445875
16945 1 18411699932419102052
1813 80 18339659845105606132
19862831 5 13767925710754024346
200 152 18060124458477622255
20281407 28 18187082823736778734
20281475 54 18334580135375916078
20361792 2 17967255295021143119
20559304 39 17846223301166592576
20645477 70 18262785384910118839
20671657 53 16950568757411114646
20711985 344 17241592932268914781
20871998 22 18271250404768181926
20871999 31 15864073165443633175
21061003 4 18341041939648319192
21069387 34 18335979887225489991
22445834 79 18131070450175144435
2255824 54 18269559519004041012
22721475 48 18187370908684021266
230 275 13758088380273189985
23382010 3 12396598359004294508
23402539 116 16660641809259060534
23419403 2 14573138732013967434
23557571 272 16950553381439063148
2748010 2 18197201556591427668
4028521 119 9223234031235217987
7097593 13 17917437492597800803
77492 1 17632014259847239229
81228 2 17532080592828635541
83771 10 18411982425582558738
90316 7 17632587028460059305

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
6.95
1.8
1.27
0.11
0.45
0.16
-3.44
-1.85
-1.41
0.1
0.83
0.18
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.246

> <PUBCHEM_SHAPE_VOLUME>
170.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$