7336
 OpenBabel05082101303D

 35 35  0  0  1  0  0  0  0  0999 V2000
   -1.4975    0.3113    1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    1.9023   -0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -0.3745    0.1601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8161    0.4091    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -0.5099    1.1301 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4874   -1.0615   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -1.5039    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503   -1.7288   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    0.5135   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -2.2574    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    0.1649    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    1.5597   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    1.0560    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    0.6660    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    0.8534   -1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -1.1591    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    1.2403    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    0.8848    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366   -1.0721    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -1.8185   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -0.3603   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -2.4425   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -1.9698   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -2.1259    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -3.3327    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    0.2024    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.8445    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309    0.8546    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    2.1925   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    1.8191   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -0.3487    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    1.3261    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    0.2346   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267    0.5730   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    1.8961   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  1  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  1  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7336

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
75
31
43
71
33
58
62
67
50
49
69
59
57
66
8
68
12
74
54
22
70
11
41
72
76
35
52
26
53
47
30
56
27
7
36
46
4
21
38
25
18
73
13
40
55
16
24
34
6
60
51
48
17
42
29
20
63
37
5
2
32
15
61
39
28
64
65
14
10
45
23
9
3
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
22 0.15
29 0.15
3 0.14
30 0.15
5 0.42
6 0.14
7 -0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00001CA80000004B

>  <PUBCHEM_MMFF94_ENERGY>
35.7171

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412545422522287384
11206711 2 18059016227549484934
12077114 3 18114180822048834284
12119455 92 18114453474983247668
12138202 97 18411417328040338743
13103583 49 8790035362312487397
13380535 76 18343019969466868150
13538477 17 18260537948751505922
13583140 156 17603310357605186440
14181834 199 17986397681224545198
14614273 12 18272380805405391022
14897335 6 18413386519069127218
15061688 2 17676479498238790957
15775835 57 18040995128933089189
15852999 172 18272369741780600654
16945 1 18337404733444997178
17357779 13 17913473912711059431
18186145 218 18197508332835376541
18534176 82 18342178898884991451
19766037 51 8718536229712374652
19868273 293 18409732889163832460
200 152 16343983611178452886
20645476 183 18187634817323885547
20871999 31 18339910602798027543
21524375 3 18411134710449034714
21947302 44 18269844111857801566
23382010 3 18201145611989819489
23402539 116 18339631274508632925
23402655 69 17703225101404676617
23419403 2 16985733505768322475
23557571 272 18269573769415281599
23559900 14 18202281416766337272
2748010 2 17771054183848209969
328317 168 17917983997380012408
351380 180 17895186675697067556
353137 74 18341610357179354953
4175511 318 18261109694565847109
57426455 70 9583228487912941341
58051976 378 18341889650228484709
6333449 129 18342460378051005499
69090 78 18411695474316791400

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.34
1.97
1.22
2.23
0.55
0.08
-2.72
0.84
-0.9
0.41
-0.21
-0.03
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
592.909

>  <PUBCHEM_SHAPE_VOLUME>
174.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
