1807193
  -OEChem-06192423173D

 28 28  0     0  0  0  0  0  0999 V2000
   -3.8361    1.7058    0.0082 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -1.0145   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -0.7538    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    0.0625   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -0.1777    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.1990   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    0.6361    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    0.6134   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -2.2018    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -0.2777   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    1.2313   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    1.1229   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -1.2299    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    0.0772    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    0.0418   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -1.2525   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    0.3916    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    1.7042    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    1.6804   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    0.3525   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    1.0241   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -0.6597    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -2.5248   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -2.7404    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -2.5028    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    1.6623    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    1.6440   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1807193

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
10 0.3
11 0.57
12 0.35
2 -0.57
3 -0.66
4 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
001B935900000001

> <PUBCHEM_MMFF94_ENERGY>
20.1609

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15502370149616735414
11471102 22 14851602180873162644
12138202 97 17774717662155595470
124424 183 17846779590253166714
12500047 106 18342173393116693662
12716758 59 18341900718232631746
12932764 1 17846500356637734423
13380535 21 18269283378650778299
13538477 17 17823976938278664450
13705890 14 15195272132109618917
13764800 53 18339090306714829913
13839132 238 18272088279451161757
14325111 11 18410573980856522818
14897335 6 18337386029336994893
15219456 202 17632577166861420200
15775835 57 18113339695432331901
16945 1 18338517576588040770
17357990 137 17967823734032634404
18186145 218 17775297048779858331
19422 9 17749108915442585106
20201158 50 17131839759062082236
20233049 118 18410853231341380952
20645477 70 16271935882458871461
20711983 171 18407761434592359572
20767249 442 18338513045740564797
21501925 9 8574416604771791191
21524375 3 18335980870472014867
21639500 275 15482098496637701464
21947302 44 17489584541613639800
22802520 49 17631748057647697584
23402539 116 18271796943250645212
23402655 69 15913330143891198193
23557571 272 18059575848919004461
23559900 14 18202286875722667262
25 1 17703519787347069553
276578 36 18335141934140841835
305870 269 18335699382267822875
3248919 1 17822007631332932947
7364860 26 17983013354010828583
77492 1 17676202511122888230
81228 2 17767680920956252515

> <PUBCHEM_SHAPE_MULTIPOLES>
237.97
5.92
1.62
1.16
2.36
0.59
0
-3
-0.01
1.33
0.01
-1.08
-0.14
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.976

> <PUBCHEM_SHAPE_VOLUME>
147.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
