71756150
  -OEChem-06192423243D

 31 32  0     0  0  0  0  0  0999 V2000
    0.5549    4.1958    1.0059 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    2.7212   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    1.2203   -0.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -0.0911    0.3592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -2.1993   -0.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.7245   -0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -1.1939    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.0218   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -1.2968    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -0.0734   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -2.4173    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877   -1.1736   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -2.4688    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222   -1.3521    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -0.4709    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    2.4746   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.2829    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    3.5887   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    0.7872   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393   -3.3474    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -3.4288    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    1.2124   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738   -0.8311    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -0.8828   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905   -2.3825    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -2.3012   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -0.2437    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    0.4225   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    1.2721    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    3.2420   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    4.3992   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71756150

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
23
20
35
21
6
39
8
19
18
22
24
3
34
29
26
25
4
37
28
12
33
7
41
17
15
14
36
30
5
42
38
2
40
16
13
32
31
11
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 -0.15
11 -0.15
12 0.46
13 -0.15
14 0.14
15 0.01
16 0.57
17 0.18
18 0.35
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.37
26 0.27
3 -0.55
4 -0.57
5 -0.71
6 0.3
7 0.05
8 0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 6 donor
3 4 5 12 cation
3 4 6 15 cation
5 4 5 6 12 15 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
66

> <PUBCHEM_CONFORMER_ID>
0446E97600000001

> <PUBCHEM_MMFF94_ENERGY>
42.4811

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.27

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340484448735578542
10670039 82 18334590053484356804
10967382 1 18265617778133728351
11578080 2 16736882091146519438
11680986 33 17903357357499430739
12553582 1 18337405931656457335
12592029 89 17183069579102193491
12788726 201 18261112941909419346
13140716 1 17977664539010084051
138480 1 15383590582387946253
14022349 108 17905335374300910289
14790565 3 18050573945718623013
15006816 218 17618222153545220448
15490181 7 17688599260087311979
16110190 28 17331087986893724416
167882 2 17903915909279766365
16945 1 18409455812038967359
18785283 64 17829058945994965035
19591789 44 17185604511702661351
20510252 161 18339078185763031082
20671657 1 18051702341074232747
21029758 11 18410287038987961143
21304253 13 18342181085192273913
21524375 3 17251187111655171226
2297311 6 18410586093418944678
2334 1 18410291376440615365
23352939 185 18271256031070072272
23366157 5 17464811659691843719
23402539 116 18340758316893016327
23419403 2 17773853399035469033
23557571 272 18341059532087396190
23558518 356 18044665191536323642
238 59 15949896331312726076
23845131 108 17257664317955455977
2748010 2 18339355271441401199
3071541 12 18049728721844309389
3091708 16 9281887483091797705
3178227 256 14733109350299777546
350125 39 17400931795223448049
3524813 1 18059282275478234160
352729 6 17976815389726780503
532947 4 17836930375197307044
69474 34 18338793545453458649
7364860 26 17978513366555961723
81228 2 18263096434730871315
90316 7 18335685153230835338

> <PUBCHEM_SHAPE_MULTIPOLES>
346.51
6.01
4.65
0.75
0.01
5.97
-0.06
-3.7
-0.84
-1.87
-0.06
-0.13
0.31
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.742

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
