70798
  -OEChem-06192423153D

 25 25  0     0  0  0  0  0  0999 V2000
    4.0099   -0.9477    0.4442 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    0.4890   -1.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    0.2497    0.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.0419    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    1.1292    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.2526    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    0.9220   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -1.4599   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -0.3725   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    2.5279    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -2.4378    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    0.4629   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    0.6480    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    1.7576   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -2.4616   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    0.1734    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389   -0.5339   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    2.6250    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    2.8102   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    3.2507    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -2.4108   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   -2.4597    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038   -3.3800    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    1.0932    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    1.2887   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70798

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 0.14
11 0.14
12 0.57
13 0.35
14 0.15
15 0.15
16 0.37
17 0.15
2 -0.57
3 -0.55
4 0.12
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001148E00000001

> <PUBCHEM_MMFF94_ENERGY>
53.2692

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18411133670971971250
13024252 1 11530477844221834555
14325111 11 18410291410874174344
14614273 12 18262796251272563573
15207287 21 17775280577775717190
15775835 57 18411140199311750616
16945 1 18341342144982539477
18619055 16 18262237853715164756
193761 8 17907296551105308091
20201158 50 17846784026511265470
20510252 161 18343863307780798216
20645476 183 17823715228852226566
22802520 49 17986695721388670655
23402539 116 18272357676985149997
23463225 33 18334292033396653514
23552423 10 18191587450183372211
23559900 14 18343577439764492064
2748010 2 17833540572738506071
43471831 8 18335697183250180138
57812782 119 18059852844582253678
7364860 26 17983014444758480895
77492 1 17822006527774147208
81228 2 18200614530467355761

> <PUBCHEM_SHAPE_MULTIPOLES>
258.55
5.48
2.21
0.84
4.29
0.08
0.22
0.52
-0.09
-0.83
-0.27
0.35
-0.1
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.54

> <PUBCHEM_SHAPE_VOLUME>
153.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
