44405122
  -OEChem-05072410283D

 32 34  0     1  0  0  0  0  0999 V2000
   -5.0969    1.0599    0.6376 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    0.3758    1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.5073   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901   -0.8717    0.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -0.6293    0.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1972    0.7310    0.3649 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3552   -0.5760   -0.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4911    1.7292   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    0.4642   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.8292   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.2504    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -1.0429   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -0.3056    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    0.9187    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -1.6776   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    0.2691    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -1.0169   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -1.0761    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    1.1821    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -1.5629   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    2.7177   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    1.4480   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    0.1138   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    0.5740   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    2.5295   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    2.2405   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461   -2.4955   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    1.9228    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -2.6663   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -1.5130   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -1.4198   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -0.7527    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44405122

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
22
5
17
19
11
7
6
15
20
10
16
2
13
4
23
8
21
3
14
18
9
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
11 -0.14
12 0.1
13 0.57
14 -0.15
15 -0.15
16 0.18
17 -0.15
2 -0.57
27 0.4
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.37
32 0.37
4 -0.8
5 0.37
6 0.14
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 11 12 rings
6 11 12 14 15 16 17 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
02A5918200000001

> <PUBCHEM_MMFF94_ENERGY>
53.8139

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410853291655292359
10130415 120 18113335327571521368
10646746 165 17846499218550418433
11132069 177 18272091582702888519
11578080 2 18119216628001384437
12119455 92 15697993029147442396
12236239 1 18334016094395137720
12251169 10 18335139774004361299
12644460 14 17895490205452220688
12932764 1 16081361998888056619
13140716 1 18338801220871291905
13172582 1 18408603664619999878
13296908 3 16271939237007612223
13538477 17 18335426823590328262
13675066 3 18343022198707752275
13705890 14 14201391669151765914
13760787 5 17894915143669490703
14115302 16 18343871021441613689
14144814 61 18335988661315823589
14178342 30 18341040899987100507
14289901 80 15554447405222071575
15219456 202 16415483756984157950
15375358 24 16702302347552933981
15375462 189 17676199152701134266
15536298 74 18340488975609996596
15775835 57 18189066428681373669
16945 1 18410017623857216647
17804303 29 18273496771305773866
17980427 23 18130212874081961420
1813 80 17604432873890455638
18175812 5 17704065214134577474
18186145 218 16950562211585653547
19026448 4 16200157599018901591
19422 9 18188494691351445359
200 152 16153702090542566810
20279233 1 16702306758410585103
20559304 39 18335143106914768350
21267235 1 18410583898305670679
21501502 16 18263648540192518103
22112679 90 18409729598934248676
22182313 1 18048595919777323119
2255824 54 17749112244263610092
22854114 111 18113905999892140725
23175994 123 16371005170351215382
23402539 116 17060326410263230097
23419403 2 17193138760523911893
23463225 33 18408041809893899086
23557571 272 17203046399777669671
23559900 14 17775299269858556740
23598291 2 18188488094023229215
296302 2 15410894071903913067
312423 11 18042692882593165951
4340502 62 14117793626770095805
474 4 17389674299278226596
5104073 3 18337116764846948881
69090 78 17346873447187649039
7364860 26 18266458892193052052
74978 22 18114748264305984082
77492 1 18334297608016017535
9981440 41 17398952068593150712

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
7.95
1.67
1.13
3.09
0.17
-0.05
0.16
-1.9
0.29
0.43
-0.86
0.2
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.68

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$