3764710
  -OEChem-06192423183D

 25 25  0     1  0  0  0  0  0999 V2000
    3.6052    2.4153    0.2440 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    1.3975   -0.0707 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -1.2461    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.1479   -0.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -0.7446    0.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9084   -0.5385    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -0.5555    2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    0.6979    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -1.5831   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -0.2031   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    0.8897   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -1.3913   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -0.1550   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970    0.8687   -1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -1.7731    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -1.1995    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -0.8090    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    0.4806    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    1.0531   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    1.5175    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -2.5526   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -2.2046   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -0.0202   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    1.7396   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    0.4499   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3764710

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
67
22
64
54
20
52
60
6
24
11
69
48
37
27
21
65
38
41
46
61
59
19
23
2
53
15
43
16
7
62
18
10
58
55
44
40
31
63
47
68
4
26
36
49
9
66
51
25
33
28
8
14
32
17
30
35
57
42
34
5
12
56
39
29
45
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.57
11 0.18
12 -0.15
13 -0.15
14 0.35
19 0.37
2 -0.29
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.57
4 -0.73
5 0.44
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 donor
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
003971E600000001

> <PUBCHEM_MMFF94_ENERGY>
26.5282

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14907899418177673065
10498660 4 17968642840621310141
10608611 8 18408602595168017916
11471102 20 18342458106276952630
11543360 7 18201710795426442351
11715629 250 18041269989971446117
12006461 19 10519989291785134653
12892183 10 11386369240025142127
12932764 1 17749381521501720415
13764800 53 16733281079096882401
14115302 16 17131825447946456023
14415576 193 18412263947598389460
15219456 202 18409169943178480250
15279308 16 18115591598562238992
15775835 57 17458340802082093739
16752209 62 15769500820316772251
16945 1 18199489739352820818
17834072 33 18272082804185387789
18186145 218 18041275491602830599
200 152 17418093187300027990
20281407 28 12463301309818667510
20281475 54 10735889390709492328
20361792 2 15195276534746321083
20645477 56 18260548918308891821
20645477 70 18059577957700675990
20671657 53 17985835830624476574
20871999 31 18059563750645102103
21119208 17 17988641861396533751
21639500 275 18059015106953345904
22096605 113 18341613771630810992
228727 97 16773249495008083746
23402539 116 17968088724998618566
23402655 69 18272652341906646916
23500284 214 17822013137591860681
23557571 272 17896337954639326795
23559900 14 18342736287351870434
25 1 18261675874318954571
2748010 2 17983034524532046662
276578 36 16298385725649948122
4028521 119 18187640250805668285
4047638 21 18261393321268321449
42 15 9079114475287820197
5281201 14 18412830166053422285
57096353 35 16845300474701533896
633830 44 18333445447939547367
77492 1 16988576688102753746
77779 3 18413671305681699711
81228 2 16517673583383061083
88987 49 16806177686458981274
93112 12 18342457019555391695

> <PUBCHEM_SHAPE_MULTIPOLES>
281
8.28
1.87
1.16
6.51
0.74
-0.54
3.89
2.11
-1.39
0.05
0.32
-0.2
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.387

> <PUBCHEM_SHAPE_VOLUME>
169.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
