8763
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.7740   -0.8847    0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.9010   -0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933    0.1282   -0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -2.3709   -1.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    1.2714    1.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686   -1.3747    0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -0.1168   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.3418    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -0.6413    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -1.9946   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -2.6884    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    1.7964    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883   -0.2414   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    2.4330   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    0.9753   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -3.9472    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    2.3708   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    2.0421    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.1807   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    1.4587    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    1.9349   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419   -0.5900    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -1.6939   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -1.9915    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -2.9498    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    1.9073   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    3.4798   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    1.3660   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8101    0.6517   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -4.6657   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -3.7171   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -4.4270    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    2.8920    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    1.3339   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327    2.8394   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    1.6324    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061    2.4509    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181    2.8679    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8763

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.66
11 0.06
12 0.66
13 0.66
14 0.06
15 0.06
2 -0.43
3 -0.43
4 -0.57
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 17 hydrophobe
1 18 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0000223B00000020

>  <PUBCHEM_MMFF94_ENERGY>
19.6362

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18187083940375840112
10465860 228 18410857638035686377
12592029 89 18336829796369689298
12788726 201 17251466387688592698
13533116 47 18341604903114123425
14466204 15 18411975897080249928
14790565 3 18264774435826486300
15442244 35 18196371421070386297
15502722 9 18409450297242664159
15664445 248 17912661115651193502
167882 2 18408045122004702710
18785283 64 18260267451858734094
20600515 1 17335339329783891120
212916 134 18127113402690976368
21524375 3 18126009496757306949
23366157 5 18187650158820076262
23419403 2 17824804677545545950
23559900 14 18268983202959427075
23598291 2 18201422680430643231
25147074 1 18202562848645837513
298252 57 18191586573957134352
3071541 37 18409167722822774108
3759504 43 18045221802344388708
5104073 3 18338809914586654625
53777708 50 18413670202096936331
543358 83 18268719319967904169
59755656 215 18337392763946201767
6138700 20 18410017616121954454
633830 44 18129379465579608381
7364860 26 18412824651178270247
81228 2 17406565705568118867
81539 233 18334289911482141414
9841814 1 17970622996116218346

>  <PUBCHEM_SHAPE_MULTIPOLES>
335.22
8.98
4.18
0.87
8.78
2.71
0.01
-4.49
0.01
-6.32
-0.09
-0.23
0
-0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.103

>  <PUBCHEM_SHAPE_VOLUME>
203.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
