707837
  -OEChem-05062417213D

 37 39  0     0  0  0  0  0  0999 V2000
    5.4000   -1.9808   -0.1329 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    3.3919   -0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -2.5802    0.5701 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2452   -3.3036    0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    0.4910   -0.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    1.2401    0.5232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    2.1448    0.7584 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -2.3753    0.3629 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9661    2.8795   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    1.5575   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    3.0963    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -0.5863   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -0.0931    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967   -1.9094   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -0.9572    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    2.3751   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    1.2823   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -2.7554   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -2.2898    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.0151    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    1.6001   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -1.0407    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.5743   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -0.7461   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    3.6560   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    3.0324   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    4.1113    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    2.9822    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985    0.4922   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    1.3095    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -2.2684   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -0.6053    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -3.7951   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -2.9715    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -0.2463    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    2.6234   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    0.8213   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
707837

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
23
16
17
34
26
33
31
24
11
21
8
22
12
5
19
25
4
15
13
18
35
20
30
1
6
29
10
36
32
9
2
14
28
7
37
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.01
11 0.3
12 -0.15
13 0.23
14 -0.15
15 -0.15
16 0.54
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.13
23 -0.15
24 0.18
29 0.27
3 -0.52
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.52
5 0.03
6 -0.57
7 -0.73
8 0.91
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 7 donor
3 5 6 10 cation
5 5 6 10 12 13 rings
6 12 13 14 15 18 19 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000ACCFD00000003

> <PUBCHEM_MMFF94_ENERGY>
60.0586

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.934

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341050713923470710
11315621 246 17978241465668366934
12174731 88 17612861605106150954
12553582 1 18340758338609822053
12596599 1 17916608512443846631
12596602 18 17130999831047131809
12633257 1 18130237029394271639
13103583 49 17917448539702150865
13533116 47 18053943141972999967
13631057 29 18341895195194917352
138480 1 14880596972412644393
13989917 61 17905610257042008883
14341114 176 18411986879295041119
14765038 42 18056782002699946249
15196674 1 18410856564035185044
15352361 1 18411699915397475373
15537594 2 18269005335031073445
16110190 28 18343025458255432153
17492 89 18338235955619904618
17909252 39 18200886084781872750
17974551 9 14975776471332799281
19930381 70 18265049326765356227
20291156 8 18412543214904023829
20775530 9 18335975411236395791
21673915 165 18410855498951672604
21857420 4 15402120192411104022
221357 26 18410011065268653887
221490 88 18410575063763476312
23379529 103 18054798278140196270
235170 7 17095793408306090711
23559900 14 18336817702164101429
3246872 21 18268424809834743214
3737641 26 18411990164797335846
4283 87 18340198699939289359
44880168 125 17203618055455948638
46194498 28 17460026499573935581
463206 1 18338803445522062835
5104073 3 18272931609486764096
5309563 4 18267305529025988707
56633871 153 18272377503282545623
6823239 73 17916321454300023270

> <PUBCHEM_SHAPE_MULTIPOLES>
458.25
11.29
4.36
0.84
0.18
0.58
0.03
-7.99
-0.02
-0.38
-0.21
0.39
0.01
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.804

> <PUBCHEM_SHAPE_VOLUME>
251.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$