946201
  -OEChem-04182407393D

 35 37  0     0  0  0  0  0  0999 V2000
    4.7248    0.4152    1.1259 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    0.2138   -0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903   -1.5573    0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    1.7188   -0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.5726   -0.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    4.9078   -0.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    0.8635    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    1.5000   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.3492   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -0.8942   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.3212   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    1.3575    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -0.4036   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -0.9701    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -2.0381   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947   -0.7556    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    0.5358    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.2253   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027   -2.1898    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -3.2578   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -3.3337   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.7358   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5884   -2.8658   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    2.6950   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    2.3610    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.7838   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -2.0124   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241    0.9071    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -2.2144   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.2669    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -4.1482   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -4.2834   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316   -2.8291   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489   -3.3644   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252   -3.4634    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 22  3  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
946201

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
22
42
72
49
11
56
12
46
70
58
55
9
21
41
63
47
10
37
48
53
14
17
13
62
5
44
50
18
15
52
39
23
34
20
3
68
36
6
67
19
59
54
24
4
45
65
35
26
31
16
64
38
1
43
27
66
61
29
57
60
7
51
28
69
71
8
25
40
30
32
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.05
11 0.25
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 0.54
23 0.28
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.58
5 -0.57
6 -0.56
7 0.1
8 0.22
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 cation
1 4 donor
1 6 acceptor
5 2 5 8 9 11 rings
6 10 14 15 19 20 21 rings
6 7 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
000E701900000002

> <PUBCHEM_MMFF94_ENERGY>
71.3691

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11963148 33 18265046947581314738
12107183 9 18269005189635539401
12363563 72 18262529078241341482
12553582 1 18411420570719256220
12596602 18 17275108353175995387
12788726 201 17901110720288910250
12892183 10 17989200417530047504
13140716 1 17981318212023086136
13533116 47 18336832013200665195
138480 1 18410294717904378052
13955234 65 18195531617272156353
1454969 45 18337389439804960396
14790565 3 18194684998162712676
14863182 85 18409735075766676510
15042514 8 18050008783444996420
15196674 1 18339923723153320827
15250474 111 18127971013371303391
15352361 1 18338235968636363363
15664445 248 18270137776727366716
15927050 60 17619630620052139100
16126227 98 17911787279476232104
17492 89 18411139173500719699
17857418 61 18342173393322642783
17859628 70 18265901426585391351
1813 80 17749677298397689412
19141452 34 18196094339739828313
19319366 153 17694220371861730173
20645477 70 18189329237962174637
20739085 24 18341614802570765686
21197605 99 18196090164663053098
2255824 54 18266182910047152364
22950370 63 18337961077944465030
229767 44 17838630959283030545
23559900 14 18410846690522790537
314194 84 18334868224465021843
3421961 26 18411418422977229488
4409770 3 17684366153290120965
463206 1 18188498973386861003
5104073 3 18200872872692019411
56633871 153 18197508324831277395
67856867 119 18268708492851671553
6823239 73 17702686361976305302
7097593 13 18343582958185524781
7808743 9 9941507598882888758
7970288 3 18336543794245195875
9709674 26 18335145336309114059
9981440 41 17689432006933171833

> <PUBCHEM_SHAPE_MULTIPOLES>
448.52
11.66
4.8
0.8
10.47
3.25
-0.08
-10.84
-2.56
-3.03
1.02
-0.2
-0.01
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.086

> <PUBCHEM_SHAPE_VOLUME>
245.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$