71483116
  -OEChem-04262405093D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.2812    0.3198   -2.5142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    1.7095    0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -1.9116   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    0.0337    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.3882    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -0.0251   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -0.2533    1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -0.5826    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   -0.3710   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -0.5992    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.1709    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   -0.6581    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    1.1799    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    2.0719    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -1.1313   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.2123    2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -1.6329   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -0.4218   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -0.8226    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -0.9274    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    1.5390    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    3.1363    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71483116

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 0.07
12 -0.15
13 -0.15
14 0.16
15 0.48
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
3 -0.56
5 0.31
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 5 8 11 13 14 rings
6 4 6 7 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0442BEEC00000002

> <PUBCHEM_MMFF94_ENERGY>
40.7569

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16081093696570703199
11137873 295 18337668624751764463
12186901 62 16298383531217318471
12236239 1 17489310827489806705
12251169 10 15697993029258374650
13296908 3 18260264161518185594
13296909 8 16486970635678097057
13538477 17 16844723274030696421
15219456 202 18041275568780600385
15669948 3 15912760734174899837
16945 1 18267586982032003832
17844478 74 17967530203114398229
1813 80 17987813916809830740
18175812 5 17968096464571916271
18186145 218 17822004302896717833
19049666 15 17823116974193590377
19422 9 17846498179347706679
200 152 18202558480289518643
20279233 1 17894906381857066129
20300324 65 15502664771509769806
20361792 2 18272363149116272372
20645476 183 17488181698041903517
20645477 70 18410284830831549510
20871998 22 17986967254043722086
20871999 31 15791736317117172699
21061003 4 18409733932529753059
22094290 60 16732986396837241022
22112679 90 17131828802352824152
2255824 54 18201161061240410244
22802520 49 17532076241978680893
23175994 123 18334862679683354532
232386 152 16199859661258472086
23557571 272 17022901302212590908
23559900 14 17022612075220447410
23598291 2 17703516557637288044
3286 77 18408608088684357995
43471831 8 15841283579608523927
45790113 50 18340779212135309793
474 4 17485070131596414112
6049 1 17967247615493329124
77492 1 17489591211660920665
84936 31 17972046000412258988
90316 7 16630252428473917345

> <PUBCHEM_SHAPE_MULTIPOLES>
300.6
6.96
1.55
1.51
1.73
0.24
-0.18
-2.97
-1.54
0.2
-0.14
0.18
0.48
1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.343

> <PUBCHEM_SHAPE_VOLUME>
163.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$