15969
  -OEChem-10171907393D

 20 20  0     0  0  0  0  0  0999 V2000
    3.5253   -1.9733    0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    1.1924    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   -0.7586   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    1.2930    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -0.6967   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -0.2664   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.1999   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    1.0980   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -0.7688   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    1.5291   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    0.5957   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    0.0707   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370   -0.1151    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -2.2635   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    1.8782   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -1.7043   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    2.5961    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072   -0.8911    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540    0.4961   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    0.4947    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  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 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15969

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
4
6
7
2
3
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.18
12 0.78
13 0.28
14 0.15
15 0.15
16 0.37
17 0.15
2 -0.18
3 -0.43
4 -0.57
5 -0.55
6 0.12
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 donor
6 6 7 8 9 10 11 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>
00003E6100000001

> <PUBCHEM_MMFF94_ENERGY>
31.8769

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342178860103620222
10608611 8 18408318869776429533
10980938 120 18411982468563886666
11471102 20 18410290315451740087
12032990 46 18339082575425530630
12346645 6 18342458153685253126
12932764 1 17418082239449463457
13380535 76 18335702801420395722
14144814 61 18411983550626613553
14251717 144 18410572881508698198
14325111 11 18410855447269789569
14576447 43 18057028315074829615
15196674 1 18410573946792423909
15219456 202 18334287635112681308
15442244 35 18268150859713990472
15536298 74 18342458127867911402
15775835 57 18272934972240018637
16945 1 18338517559835335556
18186145 218 17822291240887225583
18522853 276 18341894095424710009
200 152 18202275914702227829
20279233 1 17676211290178479419
20645477 70 18411417284948416495
20871998 22 18127977395412967822
21267235 1 18339932532373909502
21501502 16 18339648815450585720
21501925 9 18339071614779683250
22485316 2 18412260653579915359
22959321 4 18410856516832716858
23402539 116 18261946453385420727
23402655 69 18341608209817201869
23557571 272 17240758467262285068
2748010 2 18265322924887928180
3071541 37 18335145319271286324
449060 50 18261674869238539724
449060 62 18341615945047877520
5104073 3 18410857629440140081
522135 26 18410013229937004094
53812653 166 18271239542938425656
7364860 26 18342738516481646778
77779 3 18410576171722334475

> <PUBCHEM_SHAPE_MULTIPOLES>
254.55
8.23
1.72
0.6
7.08
0.19
0
0.43
0
-1.74
0
-0.08
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.82

> <PUBCHEM_SHAPE_VOLUME>
152.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$