3150917
  -OEChem-06192423183D

 29 29  0     0  0  0  0  0  0999 V2000
    3.2512    2.2902    0.2291 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -0.7585    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -0.7032   -0.7387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -1.0375   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900   -0.1656   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -0.5712    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    1.3161   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555    1.6522    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -1.5379    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    0.6416    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -1.8684   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.2399   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    0.9819   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -1.0399   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -2.0683   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -0.3889   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -0.4117    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    1.9236   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    1.5765   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    1.7204    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    2.6385    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -2.4622    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -1.1382    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    0.9371    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -2.5732    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -2.3548   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -0.2091   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    0.7685   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    1.3101   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3150917

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
22
51
16
24
35
50
19
63
33
44
41
5
6
4
17
62
10
1
53
21
12
37
18
26
11
29
57
45
32
8
43
3
46
65
25
9
60
38
20
7
14
39
64
36
28
31
49
47
27
56
52
13
42
23
66
48
34
40
54
30
58
55
59
61
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
10 -0.29
11 0.3
12 0.57
13 0.35
2 -0.57
24 0.15
27 0.37
3 -0.73
4 0.14
6 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
6 4 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0030144500000002

> <PUBCHEM_MMFF94_ENERGY>
3.2317

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18408889559387154924
12162725 195 18411981347313710830
13618510 140 18409737274294183068
14123260 362 18115040695971088212
14250199 8 18271253711486675052
15276787 5 14490462097630004036
15775835 57 18334018280565289412
18186145 218 18410862040144724908
18522851 12 8862940610752769392
19107657 47 17240479169860100170
192875 21 18340473496321008536
19766037 51 10663551460030368892
20281407 28 9727637189384330990
20304884 271 18411709754940807785
20361792 2 12031498857143569051
20449540 30 18343023294167077225
20653085 51 18340499854435109647
20871999 31 17916571159751811431
21524375 3 18334296452733514634
22096605 113 18409445890516333263
22485316 2 10159695785282397598
22959321 54 18339080505161525708
23557571 272 18121797276364970526
449060 23 11167941350851295189
5262128 65 17345779446050776212
526903 126 18341612667650603977
7832392 63 17838906931841664169
8050 44 18408323289192152173

> <PUBCHEM_SHAPE_MULTIPOLES>
258.55
6.51
2.17
1.07
2.11
0.48
0.05
3.13
-1.24
0.7
0.21
-0.18
0.04
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.486

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
