70102669
  -OEChem-04162407073D

 34 36  0     0  0  0  0  0  0999 V2000
   -4.6963    2.6003    0.2678 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -2.2702   -0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.1651   -0.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    0.2757   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    1.3453   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -0.0022    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    0.9715   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -0.3736    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    0.6885    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.6843   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -0.1759   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153    0.1099   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -1.6638   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -1.1321   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    1.2773    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -1.2586   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    1.1722    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -0.0836    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.6172   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    2.3135   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    1.4852   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -0.8150    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    0.8841    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    0.0859   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    1.7841   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -0.5040    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -1.3374    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    1.6144    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    0.3597    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    1.7476   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -3.1456   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    2.2442    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165   -2.2262   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.1524    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70102669

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.29
11 -0.01
12 0.03
13 0.62
14 0.12
15 -0.15
16 -0.15
17 0.18
18 -0.15
2 -0.57
3 -0.55
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
4 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
5 3 11 12 13 14 rings
6 12 14 15 16 17 18 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
042DAE8D00000001

> <PUBCHEM_MMFF94_ENERGY>
43.9241

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.461

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336258020153070283
10411042 1 17691405630621852047
10498660 4 18343305842300387344
10646746 165 18343862234081067976
10912923 1 17894909659186307080
11552529 35 17169283739020199643
12107183 9 17828472583758192856
12236239 1 18114179757403412072
12251169 10 18187359943701014778
12390115 104 18129677313577864585
12403259 415 17988922305475858416
12403260 363 18339353175687375317
12403814 3 17821723936259044101
12592029 89 18335424556058852770
12633257 1 16950553381523179954
12670546 56 18114173172738583884
12788726 201 17755585184975736442
13140716 1 18050853518219188619
13167823 11 18187363259489614002
13675066 3 18272368693913919578
15042514 8 18123472936898029199
15196674 1 18411700954537052351
15536298 74 18271810064423564438
1601671 61 18409731738165818948
16752209 62 18269828864739867726
16945 1 18341331201601288519
17804303 29 18270116945302082457
1813 80 16805323245907838294
18186145 218 17203611509830453250
19422 9 18040712614922472106
19784866 170 18335708200146722945
19784866 9 18337670819564286680
20645477 56 18202285839596305697
21065198 48 18186798093322466520
212916 134 18272355473941194914
21524375 3 18409727365662102319
23366157 5 18116155454643749810
23402539 116 18272363187491624237
23557571 272 17988936595201031397
23559900 14 18130798832733856628
25147074 1 18339626851325528503
2916195 48 17988915721707893960
4214541 1 18409448098266965780
474 4 18114183012323912899
495365 180 17275098393531639174
5104073 3 18335420144905471914
573450 72 18335693962097878952
59682541 52 16557625205867016541
59755656 215 18198910206287784614
633830 44 18113902645628385286
6430166 295 18410854360769690252
7064713 232 18410008806173884956
7364860 26 18057323877317670815
9862522 239 18189320308514443061
9981440 41 18409450280369133995

> <PUBCHEM_SHAPE_MULTIPOLES>
361.45
10.61
2.15
0.89
3.58
0.18
-0.08
-5.2
-1.04
-2.13
0.18
0.96
-0.11
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.69

> <PUBCHEM_SHAPE_VOLUME>
202.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$