28370604
  -OEChem-07312409073D

 32 33  0     0  0  0  0  0  0999 V2000
   -5.0751    2.7581   -0.6260 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -2.4935    0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -1.4980   -1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197    1.2141    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    0.2911    0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.2631    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.2940   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    0.2060    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -0.7011   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451    1.1987    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -0.5603   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -0.7296   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    1.1701    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -1.2704    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    0.9515   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411    0.1750    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -1.0011    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    1.2206   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239    0.2443    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744   -1.1449   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891    1.0184    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -1.4562   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    1.9549    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -1.4829   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    1.9046    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    1.7120   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303   -1.7522    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736    0.4404    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060   -1.3208   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -1.9726    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -1.0919    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -3.0348    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28370604

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 0.54
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.42
17 -0.15
18 0.18
19 -0.15
2 -0.53
20 0.06
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.45
4 -0.57
5 -0.55
6 0.12
7 0.09
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 8 9 10 12 13 rings
6 7 14 15 17 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>
34

> <PUBCHEM_CONFORMER_ID>
01B0E6AC00000001

> <PUBCHEM_MMFF94_ENERGY>
62.3208

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 15410890760848222522
11315181 36 17603307085177554117
11545043 162 18408324414536634211
11796584 16 18336265661554414090
12107183 9 17610327256130046329
12236239 1 16660363683924200588
12403259 415 18202275935381012288
12596602 18 16588314933582930049
12616971 3 14405185118462382307
12788726 201 17844806988508922472
13675066 3 18271804678729279800
14251731 8 18411982446804168160
14251752 14 18335983078243480104
14251764 18 18272656766197728403
14341114 176 18408609179632509512
14933364 13 18335424582345426028
15042514 8 18117284864440875795
15788980 27 18131349730550011590
16079462 125 18131339822224393096
17093844 174 18410568496478743752
17844677 252 18334583476797487128
1813 80 15791735165601973966
19433438 28 18411136969844542697
19489759 90 18335138696331540867
200 152 16272208574433150625
20281389 69 18409728452278499680
20645477 56 18408040698167327765
20645477 70 17489312936382306550
20681677 155 18040434386497821891
21033648 29 18201706367041282473
21065198 57 18410572932942551002
21279426 13 18268997470719328694
21709351 56 18059568130831209940
220451 1 17240483585651054666
23402539 116 18040432200686502612
23536379 177 18186802470247594936
23557571 272 18409452483423332989
23559900 14 18412542076863894792
26918003 58 18202285818232401706
3004659 81 18408606929871558038
3545911 37 18413109455018379457
4072396 5 17703502208879636790
4073 2 18040721407021422154
4214541 1 18408886239372251321
5104073 3 18188778223912832219
542803 24 17022905653124873852
59755656 215 18339082575720975510
59755656 520 18334568028480462839
6327066 14 17824251602461085533
633830 44 18262225729470685952
90127 26 18338515343342236344

> <PUBCHEM_SHAPE_MULTIPOLES>
390.87
14.93
1.97
0.89
9.39
0.26
-0.01
3.18
0.3
-2.51
0
-0.11
-0.04
1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.426

> <PUBCHEM_SHAPE_VOLUME>
217.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
