2303715
  -OEChem-06192423173D

 27 27  0     0  0  0  0  0  0999 V2000
    5.2252    0.4510   -0.8111 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017    1.8076    0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -0.3948   -0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    1.2591    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.9125    0.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568   -0.7791   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.5931    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    0.4598    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2128   -0.5124   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -1.8844   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -1.7511   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.0738    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.4562    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    2.6696   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3246   -0.6235    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    1.3557    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -2.8557   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -2.6164   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -1.8497   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -1.5187    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -0.2929    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001    2.2033   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    2.9171   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    3.5931   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    0.0915    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771   -1.6474    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828   -0.4851    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2303715

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
25
29
16
18
15
23
39
28
13
19
10
24
38
20
11
12
30
40
1
21
36
9
7
26
14
8
33
3
35
17
22
37
32
4
31
6
34
27
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.15
11 -0.15
12 0.57
13 0.35
14 0.28
15 0.28
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.36
3 -0.36
4 -0.57
5 -0.55
6 0.12
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
002326E300000002

> <PUBCHEM_MMFF94_ENERGY>
61.2235

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343011208076339392
11132069 177 18130215055766695883
12186901 62 18413390908467473804
12390115 104 18058466313059482881
13214271 11 18411702093494676567
13897977 58 18335707160595695964
14614273 12 18338232648921744069
15042514 8 18339642368478431679
15219456 202 17987802895243546334
16945 1 18339909489700169723
17802600 8 18341604932493371784
17834072 32 18263645074191535236
18186145 218 17632289077977867906
19784866 170 18338526257365552387
20510252 161 18271806783052401409
20645477 56 18201432619216632538
20645477 70 16773526491014503894
21029758 27 18334300906756908437
21652331 79 18336546113917159084
22485316 2 10879990255507187918
23366157 5 17898857838017709882
23402539 116 18341885316638170719
23557571 272 18200887201225105876
23559900 14 17988922323620786112
2748010 2 18125723383569500511
474 4 17024039349004384604
5104073 3 18338511924912103746
559249 180 18265045831105303250
58051976 100 17703507796136347030
69090 78 17989200473370117806
81228 2 17624667430382717303

> <PUBCHEM_SHAPE_MULTIPOLES>
287.97
8.44
2.04
0.83
8.07
1
-0.02
0.61
0.12
-1.66
-0.45
0.03
0.07
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.552

> <PUBCHEM_SHAPE_VOLUME>
170.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
