121582291
  -OEChem-06192423263D

 28 29  0     0  0  0  0  0  0999 V2000
    4.1507    2.5769    0.1679 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -0.3976    0.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -0.8290   -0.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -0.4603   -0.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    1.0764    0.7607 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -1.1787   -0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -1.8783    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -1.1403    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -1.8076   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.6359   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    0.5093    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    0.2974    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    1.0126   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -0.0651   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    0.1352   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703    1.5276   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989    2.2573   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.4977    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -2.9336    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -2.2183   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -2.4073   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -2.6650   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    0.7255    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    0.0624   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -0.0923   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    1.9455   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    3.2727   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6203    1.8772    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582291

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.12
10 -0.18
11 -0.03
12 0.38
13 0.12
14 0.14
15 0.62
16 -0.14
17 -0.3
2 -0.57
22 0.15
23 0.06
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
3 0.6
4 -0.73
5 -0.58
6 -0.71
7 0.14
8 -0.12
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 2 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 3 6 11 13 14 rings
6 3 5 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
073F32D300000001

> <PUBCHEM_MMFF94_ENERGY>
24.5483

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.649

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 8285900356077178921
10498660 4 18115013118397836029
10608611 8 18338515369080157378
11796584 16 12966833612569273021
12173636 292 18335137639506381487
12363563 72 11311765228950040863
12916748 109 18334296513110684419
13081056 2 18409451401307559639
13464514 151 18409730625421110162
13740256 8 8862406231476052720
14123255 52 18335698317484847733
1420 369 10015576233910211261
15163728 17 17534929651532831788
15196674 1 18410572877408760341
15239154 128 18409449189204392421
17834072 32 18409165489809422117
17959699 21 18410014364214766440
18186145 218 18343024401825508426
193927 3 12319442342902880333
200 152 16630533920904958810
20645477 56 18336266863358701675
20645477 70 17775298165978108678
21864079 5 18335974324904984465
221357 26 18273209807772438917
22926399 65 18410291427853537899
231179 274 18335136441125635391
23402539 116 18410003334759589644
23402655 69 18272088275166808884
23559900 14 18272933821996060666
24859131 72 8574440828524718209
25 1 18409164381306933027
316301 35 10015598185678361620
4028521 119 18412262822517359265
5104073 3 18259702281227912537
633830 44 18409722946114244943
76465 3 11240006624465010324
9882013 296 10809345537689084710

> <PUBCHEM_SHAPE_MULTIPOLES>
325.93
9.97
2.46
0.87
4.1
0.81
-0.03
6.44
1.7
0.38
0
0.04
-0.06
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.198

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
