776361
  -OEChem-04162408463D

 32 35  0     0  0  0  0  0  0999 V2000
    1.5128    2.5561   -0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -2.4616    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -1.1662    0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    3.2990   -0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    1.1077    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.1334    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.2350   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    0.1637   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.0114    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -1.1496    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    2.4039   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -1.3441    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    1.2738    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    2.5319    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    0.3502   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -2.2567    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670   -1.0970    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -0.7654   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -2.0584   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896   -2.4775   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    1.3425    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267    3.4774    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -2.0687    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    1.3458   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -3.2699    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -0.5869    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -0.5475   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688   -0.6291   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -2.9160    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816   -3.0235   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -3.0689    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0817   -2.4068   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
776361

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.02
10 0.09
11 0.29
12 0.4
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.37
18 -0.15
19 -0.15
2 -0.57
21 0.15
22 0.15
23 0.4
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.87
4 -0.41
6 0.09
7 0.09
8 0.05
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
5 1 4 5 7 11 rings
6 5 6 7 8 10 12 rings
6 5 6 9 11 13 14 rings
6 8 10 15 16 18 19 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>
3

> <PUBCHEM_CONFORMER_ID>
000BD8A900000001

> <PUBCHEM_MMFF94_ENERGY>
75.3988

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.868

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17980172234099645450
10411042 1 18410575093385401987
10616163 171 18267867168602947702
10967382 1 18266741478985614848
1100329 8 18122058964564452994
11132069 177 18194679272527506992
11578080 2 17416659484926658833
11680986 33 18047475809544612323
11806522 49 18408603686190035263
12403259 226 18341045212587244802
12553582 1 18341040912856035406
13140716 1 18268142050867857432
138480 1 15095924243106532005
13862211 1 18410289241826590674
14787075 74 18187651344373812602
14790565 3 17111295667887047605
15042514 8 18194681471329495658
15196674 1 18410575046451549862
15352361 1 18410574002769533987
15927050 60 17620759822229091582
16945 1 18338517559555806176
17357779 13 18335966628397326741
17492 89 18265894657644164698
19141452 34 18269280075857974545
19591789 44 18411138009079214278
20028762 73 18058167405043308711
20510252 161 18270679758307115456
20645477 70 18118675759159815315
21029758 11 18410571799366674795
21267235 1 18411145731652121030
221490 88 18263647423701669483
22182313 1 18265028375735720085
2334 1 18410855421705629676
23402539 116 18340761563967166494
23463225 33 18192432966087665508
23557571 272 18200601280735658726
23559900 14 17981318998725112546
2748010 2 18339355262851609452
335352 9 17689998929888869556
3421961 26 18267585887210657507
34934 24 18192707843609676065
350125 39 18411141355048713449
5104073 3 18270111302332520570
54173680 148 18194683657293334226
7364860 26 18196090164672913888
8809292 202 18190748539510888738
9709674 26 17982450386982896942

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
7.56
3.52
0.6
2.22
1.25
0
-6.11
0.02
1.37
0.01
-0.01
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.135

> <PUBCHEM_SHAPE_VOLUME>
206

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$