61192
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.1155   -1.7594    0.2206 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -0.0089    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -0.1563   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    0.3201   -0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -0.1030    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -0.2210    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -0.1436   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    0.7619   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    2.2168    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -0.9920   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -0.0327   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743    0.1181    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -0.8971    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    0.8328    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    0.6726   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -1.0947   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818    2.4569   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    2.7689   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    2.5764    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460   -1.5633   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -0.7100    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794    1.0757    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    0.0977   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61192

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.23
11 0.66
12 0.06
2 -0.43
20 0.15
3 -0.57
4 -0.57
5 0.18
6 -0.14
7 0.28
8 0.05
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
5 1 4 6 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000EF0800000007

>  <PUBCHEM_MMFF94_ENERGY>
10.0143

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18113341916299383844
12932764 1 18412549794904405706
13024252 1 17530966891282430203
13296908 3 17346604045390244470
14123260 362 17095824173394143710
15775835 57 17386000642092962613
18186145 218 17988372485654023098
190213 19 17458064867671223810
19107657 47 15213013847788520148
1986462 14 18342741792987786236
20201158 50 17846781814445183750
20279233 1 17989490727571061750
20300324 65 18408321103032511017
20645476 183 17676477372283032211
20645477 56 18339928116862666785
20645477 70 16630251290687372342
20871999 31 18336250328557688071
21061003 4 16917069996729791227
21119208 17 18040431100869094998
22485316 2 15985104110856970406
23380061 127 18408879629317271544
23402539 116 18410282623571560015
23557571 272 18202005413014030752
23559900 14 18343295947412662002
3248919 1 17530692000205793250
528716 315 18334580161261751395
573450 72 18261941969392182282
57812782 119 18202845465514000308

>  <PUBCHEM_SHAPE_MULTIPOLES>
234.08
7.99
1.51
0.94
8.35
0.47
-0.11
-0.41
-1.21
-1.9
0.03
0.49
-0.06
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
456.02

>  <PUBCHEM_SHAPE_VOLUME>
143.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
