103654
 OpenBabel05082101313D

 38 39  0  0  1  0  0  0  0  0999 V2000
   -1.6381   -0.9597   -0.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.2241    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    1.4148   -0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.1737   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643   -0.8635   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    0.5071    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    1.5660   -0.0715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9276   -0.1876    0.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6362   -1.0453   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -2.0074    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    2.9357    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.4468    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.6119    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467   -1.7460    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    0.3722   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -1.9857    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735   -0.9266    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    2.7107   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    0.4381    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    0.7926   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    1.6396   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -0.5040    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191   -2.0030   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -1.0122   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -0.2684   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -1.9412    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491   -2.0022    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -2.9776    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    3.2693    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    2.9208    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499    3.6760    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    1.6103    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -2.5790    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -3.0024    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -2.1270   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    3.0212    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    2.7778   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    3.4162   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  6  0  0  0
  8 12  1  0  0  0  0
  8 22  1  1  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  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>
103654

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
17
34
38
13
20
27
35
6
37
29
18
16
19
30
4
11
8
25
15
26
32
21
7
10
24
36
31
3
28
9
22
33
5
14
12
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
12 -0.14
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
18 0.28
2 -0.56
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.53
5 0.28
7 0.28
8 0.7

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 5 9 10 hydrophobe
6 1 2 5 6 7 8 rings
6 12 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000194E600000011

>  <PUBCHEM_MMFF94_ENERGY>
63.9843

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339635629621373338
10608611 8 18408041792751096032
10616163 171 18341895160576839695
11578080 2 17417226815456461537
12173636 292 18342450405527405861
12403260 363 18336256929648024160
12553582 1 18127682936834497727
12916754 54 18410860975029927691
12932764 1 17704066330562421467
13140716 1 18338515240373856016
13583140 156 17678752133081494505
14178342 30 18265879273123194554
14250199 8 18407758135883324988
14289901 80 18411418422992937083
14787075 74 17682962454850807667
14965852 173 18339640027720294035
15196674 1 18410013255701429161
15375462 6 18410575131907725701
15442244 35 18193837046478082322
15536298 74 18413389843553006456
16752209 62 18130208377509476863
16945 1 18269826682996454907
17492 89 18410858754474436874
18186145 218 17821725043943861722
19050596 39 18411139125585679395
19422 9 18343866631985134631
19591789 44 16534556786280136483
19930381 70 18048882097743936953
200 152 18342168973168123583
20645477 70 18411416232591810254
21267235 1 18410865330084736651
21501502 16 18411135801302195113
21524375 3 18188769595355201848
21634736 98 18411418406150710254
21709351 56 18410007707110052828
221490 88 18336554879961260650
2255824 54 18334295362339257738
23402539 116 18267298743199317526
23402655 69 18337954467889569724
23557571 272 17774718671372566200
23558518 356 18260838110914734569
23559900 14 18411130338362186152
23598288 3 18202004317955366197
25610 137 18336832012683629083
2871803 45 18336258028938339607
3082319 5 18411136939405114501
312423 11 18339935877841794028
3286 77 18260828207215983118
4214541 1 18338800009289600561
4280585 95 17552932724113983566
474 4 17967539016408557580
5104073 3 18410576192769969008
53777708 50 18411704270246322400
57096353 35 18340204197307290703
58051976 100 18338238167648647407
58051976 378 18339922735611101022
603831 33 18270951448921174799
6333272 397 18189898802175703464
7364860 26 18412263952336416200
74978 22 18265332815632991393
7615 1 18263349331047883491
7832392 63 18266178318768927560
84936 182 18341894147275904920
90525 40 18131064892587956959
93112 12 18337953393920749388
9709674 26 18411986831887305726
9981440 41 17975411631760059760

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
8.07
2.81
0.89
1.94
1.65
-0.25
-0.47
-1.19
-0.15
0.18
-0.71
-0.17
-0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
724.077

>  <PUBCHEM_SHAPE_VOLUME>
197

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
