240121
 OpenBabel05082101313D

 47 49  0  0  1  0  0  0  0  0999 V2000
   -2.3790    1.0583    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821   -0.8952   -0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    0.7337    0.0412 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8134   -0.7071    0.4721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5986   -1.6776    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -0.6248    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1451    0.4135   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    1.3402   -0.7282 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7457    1.6495    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.3011    0.8889 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1366   -0.9580   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    0.1148   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.2866    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -2.7499    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -2.4765   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    2.1298    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -0.5078    1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    0.3251   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    1.2443   -1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -0.7177    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -1.1683   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    0.0068   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    1.3183   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    2.0048   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    2.6621    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    1.7306    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -1.9665   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -0.8194    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643    0.3127   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -0.2130   -2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.8060    2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    2.2098    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -3.3915    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -3.3787    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -2.2712    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -1.8825   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -2.9672   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561   -3.2743   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    2.4197   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    3.0517    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    1.5513    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -1.4131    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -0.8597    2.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674    0.1008    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    1.8392   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    1.8916   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.6522   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  6  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  6  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10  1  1  6  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  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 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
240121

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
18 0.66
19 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 5 14 15 hydrophobe
5 3 4 8 11 12 rings
8 3 4 5 6 7 9 10 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0003A9F900000015

>  <PUBCHEM_MMFF94_ENERGY>
124.3953

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.342

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17385723607949061826
10948715 1 17822565109582363080
11578080 2 16914509087951534569
12138202 97 18126287686532500500
121448 382 18266733769567103227
12423570 1 16555971553220999032
12491281 212 16443069399944992305
12730499 353 18187083915381158397
13004483 165 16600656637887987571
13464514 151 17825103714538040725
13583140 156 17604988303066069560
14181834 199 18335699386826443510
14817 1 10858616247130946194
15163728 17 17242199897104786084
15219456 202 17967257489891888513
15852999 172 18338234972440872874
16752209 62 16701729446635327557
16945 1 18130240250292715426
18186145 218 18340780307288673372
19010151 120 17703781483904456217
192875 21 18340764828421574504
19765921 60 18338222868774860698
19862831 5 17917989456320317181
200 152 18060134297715012301
20645477 70 18341327808323696575
21524375 3 18337952397831312582
21947302 44 17896311429179594093
22112679 90 16988288590376156697
2334 1 18198633313872451354
23382010 3 18268985556406053397
23388829 49 18057605360994475210
23402539 116 17703522025515836084
23419403 2 15047505702457813386
23493267 7 16950573181106291904
23557571 272 16950581964646526753
238 59 18411125953163647325
25 1 18410299090106952941
2748010 2 18125742307332426594
34934 24 17702120083518070905
495365 180 18262499434303386757
633830 44 18130246890064488500
77492 1 17561091275846435873
7832392 63 17554351123729256544
81228 2 17544485605183042226

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
5.65
2.4
1.62
2.19
1.12
0.19
-2.34
-2.45
-1.16
0.26
0.95
-0.09
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
796.632

>  <PUBCHEM_SHAPE_VOLUME>
217.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
