254003
  -OEChem-10101916423D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.0055   -1.3296   -0.7962 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -2.7410   -0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -0.3863   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -0.4008   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.6881   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    0.1792   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -0.7156    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -0.2693    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    1.4330   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746    0.9062   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    0.0295    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    0.4576    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    1.1038    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    1.0453    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.2473   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    0.9491   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    0.0733   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -1.5476    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -0.7266    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    2.2696   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286    1.3639   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -0.2261    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    0.5655    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    1.6841    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    1.6113    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
254003

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.01
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.04
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.7
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 5 7 9 11 13 rings
6 4 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0003E03300000001

> <PUBCHEM_MMFF94_ENERGY>
26.3529

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16702020829764181729
10618630 7 11241962681425824080
11640471 11 18272641342373965382
12251169 10 16950285125996908604
12553582 1 8214144070515518628
12633257 1 16877943823615516393
12897270 3 14476957895685640847
13296908 3 7997971241167618151
13705890 14 12751239207741208296
13764800 53 18059026088915800411
15239191 94 11169912775168664784
15276787 5 16660638531618647882
15309172 13 18408323289181375327
15653759 3 16298384643233987996
15775835 57 18131628971853740329
17804303 29 15719674238658413363
1813 80 17339858369740213398
18186145 218 18059584563454945692
19049666 15 16517915226484661439
19107657 9 18272941526270649296
19765921 60 17989202612559119875
20281407 28 12396288258133729456
20871999 31 15051436233558097997
21065199 12 16805323296777610424
21524375 3 18273492377280183438
21713013 43 12679175037829230077
21731228 192 18260550047426679634
21731516 1 7781518109384799038
22169311 14 16660640730673753345
22802520 49 13973970887127697059
23402539 116 16845288328866414752
23402655 69 14764358119247296848
23557571 272 15840692123666930207
305870 269 18343021043113733590
3082319 5 14764353716731699197
4028521 119 16773798073885232241
449060 23 12107784094843929040
81228 2 17908710874872198974
94968 8 9583222951251801213

> <PUBCHEM_SHAPE_MULTIPOLES>
286.09
6.74
1.64
1.4
0.09
0.92
0.16
-3.59
1.23
-0.35
-0.28
0.31
-0.14
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
596.252

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$