75486
 OpenBabel05082101303D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.4330    0.5915   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036    1.9615    0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.0150   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128   -1.1823   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    1.0727   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512   -1.7759    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504    0.4793    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634   -0.7185    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    1.0780   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.3854   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    1.0732    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.9249   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    0.4224    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -1.5756   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.9018    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326   -0.3258   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447   -0.9203    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -1.9791   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    1.8944   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.5247    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6852   -2.5862    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -2.2197   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    0.1660   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537    1.2447    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386   -1.1621    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -0.3788    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    2.1054    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873   -1.4707   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    0.9475    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131   -2.6015   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570   -1.4072    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  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  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75486

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
27 0.15
28 0.15
29 0.15
3 0.28
30 0.15
31 0.15
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
000126DE0000001B

>  <PUBCHEM_MMFF94_ENERGY>
47.264

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408324375955774662
1100329 8 14664421763815924601
11132069 177 18408600374738549571
11471102 22 18272090525945832874
12032990 46 18408606946106941294
12251169 10 18342740749347734575
12382932 28 18342738532970614426
124424 183 18341890788516098365
13296908 3 18408884040201231206
13675066 3 18410572881513869017
14115302 16 18187091632582749948
14252887 29 18202290182146086046
14350558 41 18333456438934853124
15219456 202 18411696591124378318
15309172 13 17561362876614283534
15375358 24 18412537691459711959
15375462 189 18259980466217794266
15653759 3 18333732424753507203
15775835 57 11527958845496704519
16945 1 18268424822660999261
17804303 29 18334583455686173367
17834074 16 18335421253001901586
17844478 74 18334010583978620260
19049666 15 18195808462073148407
19422 9 17822300105900041797
200 152 17917417775062263215
20201158 50 18410570665279180262
20279233 1 18409164407160801711
20281407 28 18186523202261647055
20281475 54 18261113031692275527
20361792 2 16226044530795439479
20645477 70 18129370532026059766
21065199 12 18412826906109895491
21249577 43 18409730646885299699
21501502 16 18192153913250970397
22485316 2 18113334202131899282
23557571 272 17385712595795606420
23559900 14 18337105658230397134
26918003 58 18409441462689933368
42 15 18409452479281060475
5104073 3 18411417306327794968
69090 78 18342733023039400183
7364860 26 18044665427501179412
83771 10 18334297573682769746
8809292 202 18334859402839845386
9709674 26 18270399390994390062

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.66
1.73
0.92
0.39
0.13
0.04
1.61
-1.76
-0.1
-0.14
-0.25
-0.02
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
623.254

>  <PUBCHEM_SHAPE_VOLUME>
165.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
