70323550
  -OEChem-05112411183D

 38 39  0     1  0  0  0  0  0999 V2000
    3.6061   -1.1667   -0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.4164   -0.1316 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    1.1796   -0.1822 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5155    0.8247    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -0.0083   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.6515   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3865   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    0.3792    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -0.5818   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    0.2100   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.0364    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -1.7747   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -1.9702   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   -2.5665   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    0.3994   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    0.2691    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331    0.9953   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.8650    1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143    1.2282    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    2.0012    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    1.6994    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    0.0274   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    0.8592   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    2.5201   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    1.9381   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    1.4181   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    0.2075    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    1.1471    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -0.5520    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    1.2936    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.3101   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -2.6022   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -3.6477   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    0.2251   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.0078    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606    1.2781   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895    1.0463    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4941    1.6922    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70323550

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.55
26 0.37
3 0.06
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
5 0.57
7 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 6 hydrophobe
1 8 hydrophobe
6 11 15 16 17 18 19 rings
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04310D5E00000001

> <PUBCHEM_MMFF94_ENERGY>
55.6743

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17968103048772683449
10014705 185 18411979203987815191
10670039 82 18265916691242806924
11089746 13 17418091027569664896
11543360 7 15195284244012163598
12236239 1 17703789172745150965
12390115 104 18269293377023497891
12403259 118 17749112209867182573
12596602 18 16008752428401498732
12616971 3 17894344514725948596
12633257 1 18337105765425511076
12892183 10 16153706509768476065
13533116 47 17917712341220955206
13544653 18 9655574102157162415
13583140 156 16515669053283836439
13631057 29 18200583831027749607
13675066 3 17313106345254723742
13740256 8 9799399049449550757
1420 369 7997970163120166864
14251758 9 18113613457169868970
14251764 30 13118270448542665136
14341114 176 15936412238589949468
14528608 73 16415193486104524048
15188451 53 14851899101169429409
15348495 7 16732989751217619168
15375358 24 17632297917168288334
17870717 6 13470688140354968277
1813 80 10881401997797942883
18222031 100 10809345559153261194
193927 3 8862946103899792320
19784866 140 11240003330425333493
19784866 34 18343021060657521715
200 152 10592047942453270821
204376 136 18409453583219803695
20645477 56 18334292084820034844
20645477 70 14836137533176372636
21033650 10 16700644266891574848
21236236 1 18339924922061334095
22182313 1 17897438402675507966
22224240 67 18335146389055896371
22950370 63 8214140776307056219
23402539 116 18202277022033845429
23402655 69 17917991667890773551
23503953 91 18335133237486116992
23522609 53 7996846613083480478
23559900 14 18202012045007616270
2767999 5 18343577443220955656
2838139 119 17846777390655236400
2916195 48 17988918994034857217
293599 30 18413393137275886336
300161 21 17917988369371668716
3004659 81 13326583925883741308
312425 54 14923942353441728161
34797466 226 15482669108623192737
351380 3 8430316839850019120
4259306 186 10807940344596274188
465052 167 7853566933263305488
474 4 18341617005619904523
495365 180 17489586754102292982
5104073 3 18115583898139662360
53917941 68 18200579385113833055
543368 44 17561078108099341641
5924683 9 17168433782662839659
59682541 52 16343150095344226501
633830 44 18058461919413193735
7970288 3 8935000347901114049

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
13.51
1.89
1.3
4.22
1.18
-0.28
-8.56
-2.39
0.12
0.38
0.45
-0.5
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.108

> <PUBCHEM_SHAPE_VOLUME>
214.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$