10184653
  -OEChem-04242409043D

 59 62  0     1  0  0  0  0  0999 V2000
    6.7539    0.3545    2.5478 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5211    2.6146    0.7892 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -4.2782    0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -2.5342   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    2.1239   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189    0.1647   -0.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -3.8702   -0.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    0.0549   -0.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729   -2.2393   -0.6385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    5.4422    0.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -3.2285    0.9341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4857   -2.5058    1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788   -4.5460    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -2.9594    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -2.1836   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.8508   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.1879   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603   -1.5409   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -2.8908   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -0.5253   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -1.2835   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100    1.5451   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -3.4914   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519    0.7015   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    2.2997   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632    4.4538   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    3.6365   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386    0.2607    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    1.7850   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106    0.9032    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090    2.4277   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4729    6.5415    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9197    4.8197    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    1.9868    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -3.3696    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -2.8604    2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875   -1.4168    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -5.2701    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470   -4.9908   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8211   -2.3149   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6021   -2.9791    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -4.2299   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.4946   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -0.1594   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    0.5841   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -4.2849   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    1.7442   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    4.9625   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635    3.8259   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    4.1855   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.5741    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126    2.1386   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    3.2712   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5060    6.1964   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4529    7.2937    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672    7.0543   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    5.5596    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250    4.3832    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    4.0344    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 22  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  2  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 45  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 43  1  0  0  0  0
 22 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 34  2  0  0  0  0
 31 34  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10184653

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 -0.81
11 0.28
13 0.28
14 0.28
15 0.08
16 0.12
17 -0.15
19 0.31
2 -0.19
20 -0.15
21 0.41
22 0.62
23 0.47
24 0.1
25 -0.14
26 0.41
27 -0.29
28 -0.15
29 -0.15
3 -0.56
30 0.18
31 -0.15
32 0.27
33 0.27
34 0.19
4 -0.36
42 0.15
43 0.15
44 0.37
45 0.4
46 0.15
47 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.55
7 -0.62
8 -0.6
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
3 7 9 23 cation
3 8 9 21 cation
5 3 11 12 13 14 rings
6 15 16 17 18 19 20 rings
6 24 28 29 30 31 34 rings
6 7 9 18 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
009B67CD00000001

> <PUBCHEM_MMFF94_ENERGY>
118.3863

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.069

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18409731725397260590
102385 1 18338237050937012855
10581848 127 18267048157042201945
10675989 125 17765712421274760985
10816530 23 18120663422938000737
10939801 23 17974850889678323372
12107183 9 18190160323388426594
12741549 16 17460587263948438879
12788726 201 18115875276836333234
12925494 130 18339077065050983644
13140716 1 17687186800226601262
13383665 225 18190204393246121460
13540713 4 18271814480219722286
14028597 1 17603577578055265275
14068700 686 18341337759526122742
14190465 44 18336823074577052925
14294032 229 18338254728900680980
14394314 77 17618513515589478757
14395042 24 18187930642324558101
14790565 3 18049448033442953445
15400415 2 17976265634705014989
15439362 3 18123748656634030244
19309040 13 18059285444874715076
19427546 62 18049165458685693621
20238998 120 18194403527617411343
23845131 108 18193558857484026109
24771293 8 18127703836151030955
27425 322 17908984301971085317
469060 322 18266194995910524210
550186 72 18265899249300781597
57527585 21 18269534161279665167
6004065 56 17976261562775526063
653340 110 18410019840245178567
9555976 147 18191279677237576986
9777508 108 18337114441401685095
9849439 229 18338796689486291428
9896288 288 18408602587053135962
9961470 85 18268707200098131368

> <PUBCHEM_SHAPE_MULTIPOLES>
651.79
16.98
9.14
1.35
16.63
7.82
0.79
16.53
7.63
-22.03
1.12
1.11
0.38
1.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1393.544

> <PUBCHEM_SHAPE_VOLUME>
363.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
