44825765
  -OEChem-05052416063D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.5920    1.0623   -1.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538   -1.5239   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    0.8837    0.8706 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3361    2.0607    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    2.3029   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.8064    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -0.2189    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.2457    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    1.0336   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    0.2276    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -1.5103   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.1508    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    1.0687   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -1.6882   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    0.5314   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -2.7925   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -0.8470   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    1.8975   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    2.9546    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    3.0508   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689    2.6814    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    0.1976    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    1.7976    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -1.0885    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631   -1.8187    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    2.1444   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -2.7614   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394    1.1863   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -3.1059    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -2.6806   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -3.5717   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   -1.2653   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44825765

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
30
26
35
23
22
13
21
15
4
32
7
33
25
19
6
14
20
24
3
17
27
28
31
11
5
12
9
2
34
29
10
8
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.14
11 0.49
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.06
17 -0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.84
32 0.15
4 0.37
5 0.06
6 0.51
7 -0.05
8 0.03
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
6 10 12 13 14 15 17 rings
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
02ABFCA500000001

> <PUBCHEM_MMFF94_ENERGY>
38.4813

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18186515497053602956
10616163 171 18411986840635353094
10759866 29 18261115162613557678
11127187 94 18410573968230109869
11543360 7 18260555541079974980
12173636 292 18263917761532867277
12186901 62 18260264136275941503
12363563 72 16917062210070251056
12400797 292 18260834838519010804
12553582 1 18265327498738227403
12707595 3 17561361790425205864
12892183 10 10447925045232989204
13296908 3 18201434800558988832
13764800 53 8502374451072863543
14251764 30 18042421281878567131
14790565 3 18122911932622938713
16752209 62 18196357140077338801
20281475 54 18272093777193800256
20361792 2 16343697703975152992
20645476 183 17822849775946602139
20645477 70 17346303917112429476
20871999 31 18334575758951811167
21634736 98 18335988648789682806
21713013 43 18411426124085745550
221490 88 18412271661913469298
22802520 49 18342729711139534641
23402539 116 17385724691008742500
23402655 69 18041567927763641044
23557571 272 18338223972850663480
23559900 14 18341041961455595168
23598291 2 17532644642535881298
2748010 2 18195227018280889289
2871803 45 18410011074058840606
3082319 5 18113902641422686026
4463277 69 17701248368603188335
6049 1 18201711881663187537
7364860 26 17908139137737261681
93112 12 18336547131755596164
9709674 26 18412541037476631750

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
7.64
2.51
1.09
2.5
0.6
-0.09
2.35
2.83
-1.76
0.14
0.45
-0.2
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.382

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$