3444
 OpenBabel05082101303D

 32 34  0  0  1  0  0  0  0  0999 V2000
    4.3429    1.5956    0.3610 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.2349    2.6183 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613    0.7378   -0.5474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    0.3716   -1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061   -1.8233    0.4711 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -2.1140   -0.8182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -3.8220    0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    0.6276    0.0866 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5135    1.9760    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    2.2759   -0.3569 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3400   -0.5388    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    1.5341   -1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    0.6626   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    0.9290    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    0.4195   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    0.9523    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    0.4429   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -2.8299    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    0.7093   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -3.3411   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    1.9707    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    2.7760    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    3.3435   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -0.4826    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -0.6304    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    2.1351   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    1.2297   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    0.2075   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284    1.1599    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    0.2513   -2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -2.8006    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -3.9021   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  1  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  6  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3444

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 0.23
11 0.26
12 0.28
13 -0.14
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 0.04
19 0.18
2 -0.18
20 0.37
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.56
5 0.31
6 -0.71
7 -0.57
8 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00000D7400000009

>  <PUBCHEM_MMFF94_ENERGY>
54.2111

>  <PUBCHEM_FEATURE_SELFOVERLAP>
38.287

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17832140893814413675
11370993 70 18335982055904087633
12119455 92 17968089867238775732
121448 382 18200026386161519945
12326174 3 18115022979162290160
12553582 1 17545613249110461283
12592029 89 18187356619454356784
12643181 29 18339653317704869132
12716301 132 17908685573256086923
12788726 201 17468765542471255374
13681431 1 17901110719982954838
13911987 19 17754771267477798534
14787075 74 17699290172764153269
15852999 172 17968106334332896777
16945 1 18123445233835821087
1813 80 17695353572801636359
18915476 22 18117821240813867381
19765921 60 18201433713969569345
20197701 30 18410284848253751952
20361792 2 17617096906605152271
20567600 347 18410571807851192375
20600515 1 16905808493479179317
20645477 70 18335413518593749399
21054139 6 18197481013123530591
21452121 99 18123475144257342632
21524375 3 18187926239328672536
21731516 1 17473270872802089195
22112679 90 17338177207569838278
2255824 54 18339080367880834479
22907989 373 17617401887811280596
23419403 2 17249267553585155042
23598291 2 17914348878837017849
238 59 18261689081628141991
2748010 2 18117587156152891858
3060560 45 18334855021862362524
404807 14 15333252956726966430
4340502 62 18411142467676903441
5845 1 16758080821548656954
59554788 281 18343587365080647568
59755656 520 18338512066414058332
7364860 26 18338795589815699869
81228 2 17397258807821805864
8272917 22 18338516327311759469
84936 31 18335421205989175287

>  <PUBCHEM_SHAPE_MULTIPOLES>
400.46
5.9
3.52
1.72
2.87
5.39
0.56
-5.17
-1.31
-1.51
0.22
0.25
-0.45
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
834.857

>  <PUBCHEM_SHAPE_VOLUME>
235.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
