4619062
  -OEChem-04242422103D

 40 42  0     0  0  0  0  0  0999 V2000
   -6.3246    1.7098   -0.9135 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -2.8334   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677    0.7038   -1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -0.7625   -0.4501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.8308    0.8351 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    2.6536    0.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    0.5916    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.9173    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.1692    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -1.3134   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.6997   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -1.6165   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926    1.3006   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -1.0074   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.2295    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -0.5169   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -0.0205   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -1.2185    2.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.1415    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.5884   -1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301    0.7438    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    0.9648   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    0.7688    1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -1.4221    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.2926    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    2.2631    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    0.8266    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.9393   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -2.4049   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    1.0675   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    1.1163   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949   -0.5127   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629    3.2354   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    3.1193    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.7918    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -1.8375    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.3078    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598   -0.0259    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067    0.7601   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5107    1.0392    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4619062

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.3
11 0.3
12 0.71
13 0.57
14 -0.24
15 -0.15
16 -0.15
18 0.26
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.18
3 -0.57
32 0.15
33 0.37
34 0.37
38 0.15
39 0.15
4 -0.66
40 0.15
5 0.05
6 -0.8
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 cation
1 6 donor
5 5 14 15 16 17 rings
6 15 17 19 20 21 22 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00467B3600000002

> <PUBCHEM_MMFF94_ENERGY>
48.9321

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17988082309152770136
10670039 82 17203336572026407200
11089746 13 17632573873249394840
11796584 16 12175631646048288068
12236239 1 17131547245861483687
12403259 415 18261404329628476691
12596602 18 15863792806847683280
12633257 1 16588301765144563740
12839892 36 15502384413519676443
12892183 10 16515394158202226458
13544653 18 9367349249159164211
13675066 3 17240763960472689019
1420 369 10953729002745110928
14251764 38 18194399987831837921
14341114 328 16009035020501742564
14528608 73 17989200447753002477
14848178 96 18059008509963051552
15183329 4 17060348396638759716
15188451 53 15285929129990072321
15238133 3 17458351853244242340
15342168 16 18412825810866822412
17870717 6 13830134996870691789
17980427 23 17386010611044854015
1813 80 17126776323312521246
19862831 5 16487257681322452770
20157964 124 18341047424490147013
204376 136 18413389843126115463
20600515 1 16733278888858701623
20612939 158 18130227055894823422
20871999 31 14979955870144501755
21033648 29 18187076278127914232
21033650 10 14979691978321095075
21120745 212 16962408577955950270
21637258 2 8646481908740564013
23366157 5 16484742944154531639
23559900 14 17241904085580722111
2838139 119 18412537687429021453
2916195 48 18186800283898491393
351380 3 11963391821290195728
4259306 186 10015869777470593408
465052 167 7853562548333726745
474 4 18272368672101459971
5104073 3 18263353841401984722
56616090 284 13758076294461942471
57724786 102 18408893936133351076
58807428 26 15647052625710681923
59682541 35 7925626667249774372
59682541 52 16988288568701087972

> <PUBCHEM_SHAPE_MULTIPOLES>
427.94
12.63
2
1.45
2.42
0.03
0.44
-9.25
-1.11
-1.71
-0.21
0.95
0.26
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.612

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$