37114
  -OEChem-05062413543D

 42 44  0     0  0  0  0  0  0999 V2000
   -1.5309    4.6186   -0.1528 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.8505   -1.5377 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -0.0858   -2.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -2.1566    1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -0.1511    0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -1.2480    1.8415 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -0.2038    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    0.9588    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    0.8776    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -1.1526    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.8410   -2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -2.5733   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -0.4067    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.9290    2.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    2.1909    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    2.0160    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -0.7663    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    3.3121   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    3.2278    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939   -0.3268   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -1.5372    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -0.6631   -1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -1.8736   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276   -1.4365   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.7486    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.8905    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448   -1.4079   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -1.2897   -3.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    0.1834   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -3.0898   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490   -2.6893   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -3.0649   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568   -1.6232    3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    0.0789    3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    2.3534    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    1.9621    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    4.2492   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.2467   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -1.8816    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -0.3296   -3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404   -2.4745    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908   -1.6997   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37114

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
7
2
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.57
13 0.28
14 0.31
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 0.18
2 0.7
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.7
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.48
6 -0.7
7 0.3
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 6 acceptor
6 17 20 21 22 23 24 rings
6 8 9 15 16 18 19 rings
7 5 6 8 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
000090FA00000001

> <PUBCHEM_MMFF94_ENERGY>
89.5545

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18046918344228284392
11578080 2 17274818021828904160
116883 192 18343294834710625413
12160290 23 18053659175329702081
12202030 40 17274249527299302930
12553582 1 18410016528656718395
12788726 201 18265053527095646001
13149001 5 17972049298862479506
13681431 1 18269834392594925321
13911987 19 17831614172521655644
14004458 79 18195794198566145921
15475509 8 18271813368118143165
15664445 248 18341328976232962833
16945 1 18260537965620080520
17357779 13 17988635272732241677
17492 54 18055092088299463052
17974551 9 9819801574298518583
17980427 23 17824821140851666130
1813 80 18272932743357902075
18981168 100 13047093515609793150
20600515 1 18270667766452749459
20645476 183 17174650180555936416
20645477 70 18196362852647612551
20691752 17 18273218594569093222
20775530 9 17273714073611019214
22620623 9 18128546967957786340
23419403 2 17467955129023390451
23526113 38 17973177406255742745
23557571 272 17983838018022817690
23558518 356 18261686891416997172
23598288 3 17901684673463286233
238 59 17617354617691006863
26353 1 18411705395623050685
2838139 119 14851888118600820294
46194498 28 18194953278809181175
5262128 65 18340769359469633817
59444896 2 13421250888596626096
6669772 16 18048028873053004360
70251023 43 18342469148421768126
81228 2 18197762316037973961
9925002 15 17610322867016380336

> <PUBCHEM_SHAPE_MULTIPOLES>
477.93
6.66
4.03
2.3
2.11
6.14
-0.16
-5.95
4.35
1.09
0.44
-1.27
-1.63
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.448

> <PUBCHEM_SHAPE_VOLUME>
271.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$