764139
 OpenBabel05082101313D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.8415    1.5820   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -1.0925    0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    1.1878   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    1.3265    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.1546    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    0.4650    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    0.4052    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146   -0.5459    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    2.1388   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    1.7475   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   -0.4160    1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.5551   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219   -0.0022    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -1.2170    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -0.2460   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -1.1321   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -1.2552   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -1.7200   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4401   -1.6266    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.8808    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    2.2897    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -1.5970    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    3.1858   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    2.5029   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -0.4898    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754    1.2457   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311    0.7890    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -1.9068    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -0.1782   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929   -1.7555   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350   -2.0750   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -0.9796   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529   -2.3862   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -2.3186   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7896   -2.0391   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5729   -2.3875    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0708   -0.7685    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
764139

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.29
18 0.28
19 0.14
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.08
30 0.15
31 0.15
4 0.42
5 0.08
6 -0.14
7 0.03
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
6 3 5 7 8 9 10 rings
6 6 11 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000BA8EB00000009

>  <PUBCHEM_MMFF94_ENERGY>
71.2293

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187089455161113515
117890 112 9151174242273458951
11963148 33 18410288142605886391
12032990 46 18411699898281169601
12236239 1 17967814904186268628
12403259 226 18411693275194036601
12403259 415 18131625681961805720
12422481 6 17202772625983679503
12592029 89 18202005408334129999
12839892 36 18341884161028658827
13675066 3 16415479328783478033
13862211 1 18411133667262903967
14528608 73 13045942425777586915
15048467 5 10303813189677526843
15196674 1 18410011026613759753
16752209 62 18261665991620214800
17349148 13 18260834795489995847
17804303 29 18412824672595435368
18222031 100 18336262431379804417
19141452 34 17704069646620312599
19422 9 17895476925777130584
20028762 73 17988358286529917495
20261772 1 18202279238416532615
21150785 3 14851889196795710659
21267235 1 18410299107339764547
21682296 61 17845663529515753710
23402539 116 18335134285410625605
23522609 53 18120407369583395509
23557571 272 18272662207836760109
23559900 14 17895758524880631441
296302 2 8430311350818374833
3004659 81 17894910724433011986
3286 77 18060420243948246833
351380 3 18408040727989583771
465052 167 18410016571606455943
474 4 16806748342079844716
5104073 3 18343579625064427193
59682541 52 14273995742038825307
59755656 215 18411135806314769263

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
12.01
1.94
1.01
7.6
0.37
-0.02
-6.81
-0.24
1.1
0.14
-1.22
-0.13
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
801.746

>  <PUBCHEM_SHAPE_VOLUME>
213.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
