71378745
  -OEChem-05102410283D

 29 30  0     0  0  0  0  0  0999 V2000
    5.5377    0.1357    0.6489 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    2.0350    1.2660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -2.3100    1.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -1.0828   -0.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -0.3616   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276   -0.0439   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617    0.9257    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -0.3280   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -0.1839   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -0.0994   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.0147   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    1.0609    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -1.3762    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    1.2565   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -1.1146   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    1.3300   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    0.1419    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -1.1493    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791   -0.5986   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    0.2286   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    1.8539   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632    1.0203    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -1.2561   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    0.4912   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    0.7569   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -0.9827   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    2.1736   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -2.1124   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936    2.2941    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  3  0  0  0  0
  3 13  3  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71378745

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.14
11 -0.14
12 0.36
13 0.36
14 -0.15
15 0.16
16 -0.15
17 0.49
18 0.1
19 0.1
2 -0.56
20 0.1
21 0.1
22 0.1
27 0.15
28 0.15
29 0.15
3 -0.56
4 -0.62
5 -0.19
6 -0.2
7 -0.2
8 0.09
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 4 11 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0441273900000001

> <PUBCHEM_MMFF94_ENERGY>
38.1305

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18202290225369864464
10906281 52 18270138879948340084
11401426 45 18131630093161971077
12011746 2 18409453574882869086
12236239 1 18060698390367000798
12251169 10 18260829315333129198
12592029 89 17095519561281078995
12633257 1 18041267859846982776
13533116 47 18340199696878422762
13675066 3 18260835899444225463
14115302 16 18187091692976088020
15375358 24 18410859884187355694
15375462 478 18202563968994174036
18186145 218 18333170553174448679
18522853 276 18273494563792998792
187816 3 18411136944064052707
192875 21 18412547621735791368
19784866 9 18261674766950427145
200 152 18202279203956190661
20528008 55 18335422391357996198
21618674 25 18341045302644635290
23402539 116 18342731927442658821
23557571 272 16773802463341613816
23558518 356 18055372257210651497
23559900 14 18410576210540609442
26918003 58 18408039628113744675
296302 2 18114749333879435132
351380 180 18202844357502284256
4340502 62 18041572356302093779
465052 167 14924242525022247971
5104073 3 18114746061204156704
5374978 207 18131067125838744000
57005193 9 18334573555639103418
69090 78 18259982703916906167
9709674 26 18342185457289710998

> <PUBCHEM_SHAPE_MULTIPOLES>
336.78
9.79
1.63
1.1
1.38
0.12
-0.05
-1.15
-0.54
-0.04
-0.62
-0.2
0.08
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.072

> <PUBCHEM_SHAPE_VOLUME>
191.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$