71161745
  -OEChem-04192405563D

 34 35  0     1  0  0  0  0  0999 V2000
    5.8484   -0.1768    0.0467 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    2.4710   -0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -1.2195   -1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037    2.3597   -1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    0.4023    0.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    0.7687    0.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -2.9137    0.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771   -0.6747    0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0665   -0.1106    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    1.5250   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -1.6122   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    0.2617    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    1.5821   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    0.8455    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    1.3952    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -1.0075    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    1.2597    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -1.1431    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -4.0030   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -0.0096    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.2125    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -0.9177    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    0.4839    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401    1.1698    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    1.5542    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140   -0.1461    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    2.3984    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -1.9161    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -3.1247    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    2.1510    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -2.1380    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -4.2544   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -4.8629   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -3.7265   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71161745

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
10
5
9
8
14
7
12
16
1
11
13
4
3
17
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.63
11 0.57
12 0.12
13 0.63
14 0.3
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.3
2 -0.57
20 0.18
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.48
6 -0.66
7 -0.73
8 0.36
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
6 12 15 16 17 18 20 rings
6 5 6 8 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
043DD79100000002

> <PUBCHEM_MMFF94_ENERGY>
56.3419

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.46

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341050813256948862
11578080 2 17487048127302443137
12251169 10 18413112757906362912
12403814 3 18335423456394055601
12500047 106 18411694366515954864
12553582 1 17760377977509096602
12592029 89 18195811769509573147
12969540 114 18190161439452526933
13004483 165 18053934340619938679
13140716 1 18270678783413122128
13214271 11 18113341898903308280
13583140 156 16950554463433139464
14178342 30 18267573792471924026
15042514 8 18336835294107481531
15309172 13 18268714917848121449
16945 1 18409440401664446416
19141452 34 18413394245752047194
19591789 44 18337955571654252571
20645477 56 18411136922647433504
21033648 29 18269825450367929800
21339142 126 18334011692375620464
21501502 16 18266461082494257336
22224240 67 18272658918329713561
23184049 59 18339092505458458537
23227448 37 18411138069329803140
23388829 49 17762060243046806485
23402539 116 18342732997021721957
23419403 2 17128998763076923315
23557571 272 18201726188768527134
23559900 14 18200584929927220224
2748010 2 18190186689322569029
34934 24 18260264110342659528
5104073 3 18271236231919301386
58051976 100 18343305902941171134
69090 78 18411418397418266513
81228 2 18194104446968419883
9709674 26 18272089405265713830

> <PUBCHEM_SHAPE_MULTIPOLES>
380.91
8.01
3.13
1.02
9.9
2.87
-0.03
-1
-1.06
-3.22
1.13
-0.83
-0.06
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.813

> <PUBCHEM_SHAPE_VOLUME>
215.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$