11140605
  -OEChem-10091912283D

 41 41  0     1  0  0  0  0  0999 V2000
    4.0459    1.7690    0.5408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439    1.1277   -0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    2.8537    0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.8889    0.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    1.5213    0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1802   -0.5698    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -1.2459   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843    0.4749    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -1.1631    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    2.3830   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.5732   -2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    1.6247    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -2.6386   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -2.5557    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -0.4005    2.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -3.2934    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -1.1589   -3.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    0.7624    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138    0.1933   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    2.1884    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -0.1968   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -0.1174    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    2.9598   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585    1.7813   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    3.1112   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -0.6535   -2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.4893   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -3.2453   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -3.0826    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.2430    2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    0.2141    2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -1.0714    3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -4.3781    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -1.1910   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -0.5391   -3.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -2.1683   -3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.1241    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.1650   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -0.4774   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521    0.7474   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378   -0.3849    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11140605

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
44
4
6
17
40
30
20
52
16
53
46
25
45
36
14
22
26
3
37
12
42
21
7
39
48
19
28
23
47
34
24
27
33
32
11
31
35
8
51
38
10
15
43
41
9
50
5
29
49
2
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
11 0.14
12 0.57
13 -0.15
14 -0.15
15 0.14
16 -0.15
18 0.35
19 0.28
2 -0.56
28 0.15
29 0.15
3 -0.57
33 0.15
4 -0.48
5 0.3
6 0.12
7 -0.14
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
6 6 7 9 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00A9FDFD00000001

> <PUBCHEM_MMFF94_ENERGY>
83.1273

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18410572915768067032
12423570 1 11664815242489914946
12592029 89 18343299228451288498
12716301 132 17753928139073180362
14787075 74 18046358439617347494
14817 1 12244044174245631871
14863182 85 17894640236193888147
15852999 172 17987534756419650068
15881359 60 17556035901828713406
16945 1 17982162628268338018
17980427 23 16225758606290944781
20600515 1 15816317037300816126
20602899 9 16485864690532456460
20905425 154 18051686647021490924
21452121 71 17832713365631208943
21524375 3 18337946891414597153
229495 10 16590796462332758040
23419403 2 17626151646557539310
23728640 28 18265599039898161850
2748010 2 18120122660168457963
298252 57 17917140714668419084
68419 9 17547794941993099656
7364860 26 18265607676671341625
81228 2 17544166729599436857
81539 233 18335411340417927045
9999458 23 17603860147837165857

> <PUBCHEM_SHAPE_MULTIPOLES>
376.16
4.38
3.42
2.29
2.7
1.28
-0.84
-3.83
0.25
-0.82
0.11
-0.86
1.31
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.671

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$